From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.04.06 SIXTH EUROPEAN BIOSYM USERS GROUP MEETING Date: Apr. 6 - 8, 1994 *************************************************************************** A N N O U N C E M E N T SIXTH EUROPEAN BIOSYM USERS GROUP MEETING AMSTERDAM, APRIL 6 - 8, 1994 *************************************************************************** Dear BIOSYM User: Some time has passed since the last Users' Group Meeting. In fact, it was expected that not many people would attend in the second half of 1993, particularly because of the budget constraints many of us face these days. The next meeting is therefore planned this Spring, more specifically on April 7-8 in Amsterdam. Amsterdam was chosen because of the easy access,at least by plane, and the fact that hotel accomodation is not too expensive. The hotel we have chosen is about five minutes drive from the airport just outside Amsterdam. Please see below for Hotel details and room rates - you will need to book and pay for your hotel room yourself. There will be a Meeting Fee per attendee of $30 U.S. which will partially c over the cost of the meeting rooms, lunches and breaks. BIOSYM and other sponsors will pay the balance. We will collect the Meeting Fee at the meeting. Please find enclosed Agenda for the meeting Registration Form Please send in your Registration Form as soon as possible to Caroline Blase, BIOSYM Technologies GmbH, Schatzbogen 54, D-81829 Munich 82, or by Fax (49) 89 428150 so that the scientists from BIOSYM can prepare the information you are asking for. PLEASE DO NOT SEND ELECTRONIC MAIL OR REPLY TO THIS MESSAGE IF YOU WANT TO REGISTER. THANK YOU. Looking forward to seeing you in Amsterdam, on behalf of the User Group Committee presently consisting of Giorgio Bolis (Chairman), Robin Breckenridge, Reinhard Dolz, and Robert Meier ------------------ User Group Committee Giorgio Bolis - BOLIS@icil64.cilea.it Reinhard Dolz - doelz@urz.unibas.ch Robert Meier - Fax 31-46 767244 Robin Breckenridge - Robin.Breckenridge@PKFDDMM.PHARMA.sandoz.ch ------------------- Hotel Schiphol A4, Rijksweg A4 nr.3.2132 MA Hoofddorp Telephone 31-2526-75335, Fax 31-2526-86978 Room Rate Dfl.125 for 1 or 2 persons, Breakfast Dfl. 12.50 per person ------------------- SIXTH EUROPEAN BIOSYM USERS GROUP MEETING AMSTERDAM, APRIL 6-8, 1994 Wednesday, April 6, 1994 - Optional Events ======================== 09:00 - 17:00 "Mining Your Database for New Lead Compounds" - a free seminar on Drug Discovery Using Modeling & Database Searching. This seminar is jointly sponsored by BIOSYM, MDL Information Ssytems, and Silicon Graphics. Details will be sent to you soon, or you may call your local BIOSYM office for more information. 18:00 - 21:00 Quantum Chemistry dinner meeting at hotel - Paid for by attendees Organized by Dr. Betty Cousins *OR* 19:00 - 22:00 City Stroll and Dinner - Paid for by individuals Chance for informal conversations Thursday, April 7, 1994 ======================= 8:30 - 9:00 Coffee ----------- 9:00 - 9:15 Introduction to Meeting by Dr. Giorgio Bolis 9:15 - 9:30 Overview of Workshop Agenda by Chris Herd - BIOSYM 9:30 - 11:00 Workshop #1 How to get results into presentation, publication, or documentation materials. Special vizualization techniques, etc. ------------- 11:00 - 11:15 Coffee ------------- 11:15 - 12:45 Workshop #2 - two concurrent sessions - attend one "Discover: Forcefields/Organometallics and an Alterantive to Cutoffs, the Cell Multipole Method OR "Integrated Protein Structure Solution using Felix & NMRchitect: Zinc Rubredoxin" --------------- 12:45 - 13:45 Buffet Lunch --------------- 13:45 - 15:15 Workshop #3 - two concurrent sessions - attend one "Uses of DelPhi/Solvation: Self Consistent Approach to Solvation Effects in Small Molecules" OR "How to Build & Use 3D QSAR Models" ------------- 15:15 - 15:30 Coffee ------------- 15:30 - 17:00 Workshop #4 - two concurrent sessions - attend one " ProteinHomologyModeling - Killer T-Cell Serine Protease" OR "How to use Ludi in the Design of Peptidomimetics" 17:00 - 18:00 User Affairs - Report from Committee Options for Future Meetings by Attendees Discussion Session - Vote on Future by Attendees ---------------- 20:00 Buffet Dinner with Wine hosted by BIOSYM - Pay Bar Follows Friday, April 8, 1994 ===================== 9:00 - 10:30 Platforms, Operating Systems, Licensing, etc - Presentation by BIOSYM Discussion by All --------------- 10:30 - 10:45 Coffee --------------- 10:45 - 11:15 The BIOSYM/MDL Relationship by Chris Herd 11:15 - 12:15 Presentations by Hardware Vendors ------------- 12:15 - 13:15 Lunch -------------- 13:15 - 14:00 Announcements from Committee Wrap-up Discussions, and farewell ========================================================================== REGISTRATION FORM SIXTH EUROPEAN BIOSYM USERS GROUP MEETING AMSTERDAM, APRIL 7-8, 1994 Please return this form as soon as you can to: Caroline Blase, BIOSYM Technologies GmbH, Schatzbogen 54, D-81829 Munich 82, or by Fax (49) 89 428150 PLEASE DO NOT SEND EMAIL OR REPLY TO THIS MESSAGE IF YOU WANT TO ATTEND Name Organization Address Phone Fax o I will attend the BIOSYM User Meeting on April 7/8 in Amsterdam. I understand that the attendee fee of $30 will be payable at the meeting. o I will attend the Quantum Dinner on April 6 in Amsterdam This Dinner is organized by Dr. Betty Coussens of DSM Phone 31-46 760117 Fax 31-46 767244. Please contact her for details of the event o I will arrive on Wednesday afternoon and am interested in the City Stroll & Dinner. Please send me more information nearer the date. The following workshops are important to me: o Presentation/publication techniques o Discover: Forcefields/Organometallics and an Alternative to Cutoffs o Integrated Protein Structure Solution using Felix & NMRchitect: Zinc Rubredoxin o DelPhi/Solvation: Self Consistent Approach to Solvation Effects in Small Molecules o How to Build & Use 3D QSAR Models o How to use Ludi in the Design of Peptidomimetics o Protein Homology Modeling - Killer T-Cell Serine Protease o I will attend the User Group Dinner on Thursday evening, hosted by BIOSYM. o I cannot attend the BIOSYM User Meeting this year but I am interested in future meetings. The user group comittee would like to appreciate the help of BIOSYM received in organizing this meeting, and the financial support from BIOSYM and vendors to get the event happen. Particular thanks go to Christine Sheppard. Regards Reinhard [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.04.15 Lock & Key, Zuerich Date: Apr. 15 - 16, 1994 Zuerich Lock & Key That one is a meeting at ETH (Zuerich) commemorating the 100th anniversary of Emil Fischer postulating the "Lock & Key" concept. It is intended as a follow-up to the receptor research conference at Verbier (CH) (10.-14.4.), so there will be invited talks only. Lectures include: T.L.Blundell, F.Cramer, R.Huber, G.Jung, J.-M.Lehn, R.Hoffmann (at the banquet), M.F.Perutz, R.Poljak, G.Burnstock, H.Moehler, E.Mutschler and H.Kubinyi. Contact: LOCK + KEY c/o Bureco AG Postfach CH-4310 Rheinfelden Switzerland Charges: SFr 250.- (before 28.Feb.) 300.- (after 28.Feb.) Zuerich Lock & Key That one is a meeting at ETH (Zuerich) commemorating the 100th anniversary of Emil Fischer postulating the "Lock & Key" concept. It is intended as a follow-up to the receptor research conference at Verbier (CH) (10.-14.4.), so there will be invited talks only. Lectures include: T.L.Blundell, F.Cramer, R.Huber, G.Jung, J.-M.Lehn, R.Hoffmann (at the banquet), M.F.Perutz, R.Poljak, G.Burnstock, H.Moehler, E.Mutschler and H.Kubinyi. Contact: LOCK + KEY c/o Bureco AG Postfach CH-4310 Rheinfelden Switzerland Charges: SFr 250.- (before 28.Feb.) 300.- (after 28.Feb.) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.04.18 HPCN Europe '94 Conference Programme Date: Apr. 18-20, 1994 HPCN Secretariat Prof. Dr. Wolfgang Gentzsch Chairman HPCN Europe 1994 Erzgebirgstr. 2 D-93073 Neutraubling Tel: +49+9401 92000 Fax: +49+9401 920092 Email: hpcn@genias.de HPCN Europe '94 Conference Programme EXTRACT, April 18 - 20, 1994 (for Computational Chemistry and Material Science) Tuesday, April 19 10.00 Session 3, Room Material Sciences I Starnberg: Invited: K. Kremer, KFA Supercomputing in Polymere Juelich: Research R. Keunings, R. Parallel Finite Element Aggarwal, P. Henriksen, Algorithms Applied to Polymer D. Vanderstraeten, O. Flow Zone O.H. Nielsen Performance of a Molecular- Dynamics Algorithm on Connection Machines CM-200 and CM-5 U.K. Roessler, H. Parallel Molecular Dynamics Teichler Simulations of Liquid and Amorphous Metals D. Hohl Computational Materials Science from First Priciples 13.30 Session 3, Room Material Sciences II Starnberg: J.G.E.M. Fraaije Implementation of Dynamic Density Functional Theory for Self-Organizing Complex Fluids on a Parallel Computer M. Gerndt Automatic Parallelization of a Crystal Growth Simulation Program for Distributed-Memory Systems M.J.P. Nijmeijer A Parallel Molecular Dynamics Simulation of Crystal Growth at a Cluster of Workstations J.M. Voogd, P.M.A. Simulated Annealing for N-body Sloot, R.V. Dantzig Systems Wednesday, April 20 10.00 Session 1, Room Computational Chemistry Muenchen: Invited: E. Clementi, Present Trends in Computational Strasbourg: Chemistry Requiring HPC Invited: R. Eades, Cray Harnessing Supercomputers to Research: Solve Chemical Engineering Problems B. Bywater, W. Joosen, Object Oriented Simulation S. Bijnens, P. Software for Drug Design Verbaeten, T. Larsen, J. Perram O. Trelles-Salazar, E. Mapping Strategies of Sequential Zapata, J. M. Carazo Sequence Comparison Algorithms on LAN-Based Message Passing Architectures 13.30 Session 1, Room Quantum Chemistry Muenchen: Invited: J. M. Andre, Modern Quantum Mechanical Namur: Techniques and Computations on the Electronic Structure of Polymers H.Lischka, H. Dachsel, Parallel Computing in Quantum R.Shepard, R. J. Chemistry - Message Passing and Harrison Beyond for a General Ab Initio Program System P. Bleckmann, F.H. Solving Dynamic and Quantum Walter Chemical Problems with the Help of Concurrent Processors G. H.F. Diercksen, G. Intelligent Software: The G. Hall OpenMol Program 16.00 Session 1, Room Molecular Modeling/Molecular Muenchen: Dynamics Invited: H.J.C. GROMACS, a Message Passing Berendsen, Groningen: Parallel Computer for Molecular Dynamics E. O'Toole, M. Parallel Molecular Dynamics Surridge, C. Upstill Simulation of Commercial Surfactants W. Scott, F. Mueller- fficient Parallel Molecular Plathe, W.F. van Dynamics Using Particle- Gunsteren Processor Assignment J. Schulte, G. Seifert, Computer Simulations of Molecular Collision Processes H. Braun, M. Assfalg, Parallel Processing for K. Weymann, T. Harvey Generating Large Molecular Databases !!! CONFERENCE REGISTRATION FORM AND OTHER DETAILS ARE AVAILABLE !!! !!! FROM THE CONFERENCE SECRETARIAT !!! -- - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - Wolfgang Gentzsch GENIAS Software GmbH Erzgebirgstr. 2; D-93073 Neutraubling; Germany Phone: +49 9401 9200-0 | FAX: +920092 | e-mail gent@genias.de - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - - [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.04.19 Scientific Visualization using IBM Data Explorer Date: Apr. 19-20, 1994 ****************** CORNELL THEORY CENTER **************** Scientific Visualization using IBM Data Explorer ************************ WORKSHOP *********************** The Cornell Theory Center will hold a workshop April 19-20, 1994 to train researchers and programmers in the use of IBM's Visualization Data Explorer software (DX). The goal of the workshop is to enable participants to design scientific visualization, animated or still, with emphasis on large 3D scalar and vector fields. DX allows point-and-click program design and animation, providing an easily learned, flexible 3D graphics environment. A second event, the Molecular Graphics and Animation Workshop, will take place immediately following this workshop, April 21-22, 1994. See the announcement for details. Applicants are invited to attend either workshop or both. DX is an X-client which runs on the IBM RISC System/6000, IBM Scalable POWER Parallel System SP1, Silicon Graphics IRIS Indigo and IRIS Crimson, Hewlett-Packard 700 series, SUN SPARCstation, and IBM POWER Visualization Server. Program design, exploration of data sets and still image production can all be done on the workstations. The workshop will focus on the new release of DX, version 2.0. This two day workshop will offer instruction and lab time on the Theory Center's IBM RISC System/6000 serial cluster. Topics covered by the workshop will include: Overview of Visualization Creating a program Introduction to DX Importing data Creating macros Building a Visual Program Advanced modules Participants must have prior experience with the UNIX operating system. The workshop will be held in the training facility on the fourth floor of the Engineering and Theory Center Building on Hoy Road on the Cornell University campus in Ithaca, New York. Accommodations Blocks of rooms will be held at the hotels listed below until dates specified. Attendees are responsible for their own reservations and meals. Paid parking is available on campus, but walking or use of the shuttle or bus service, where available, is recommended. Sheraton Inn One Sheraton Drive, Ithaca 607/257-2000 FAX: 607/257-3998 Rates start at $64 per night Release date: 3/28/94 Statler Hotel Cornell University Campus 607/257-2500 FAX: 607/257-6432 Rates start at $72 per night Release date: 3/21/94 Other nearby hotels (Note- room blocks NOT reserved): Collegetown Motor Lodge 312 College Avenue, Ithaca 607/273-3542, 800/745-3542 FAX: 607/272-3542 Best Western University Inn East Hill Plaza, Rt. 393 and Judd Falls Road, Ithaca 607/272-6100 FAX: 607/272-1518 To Apply: Due to restricted space, registration for this workshop is limited. Preference will be given to those researchers who have already received an allocation at the Theory Center. The completed application form, along with payment, must be received by March 21, 1994. Applications will be accepted after this date if openings still remain. The workshop fee includes all workshop materials. Local researchers may charge the registration fee to the appropriate Cornell University account number. Applications which do not include payment cannot be accepted. Payment checks will be returned promptly to applicants not accepted due to over-enrollment. Payment scale, payable to Cornell University: Academic participants: $60 Corporate Research Institute members: $250 Other corporate participants: $500 Applicants will be notified by March 25 1994. REGISTRATION FORM Scientific Visualiziation using IBM Data Explorer Name __ Institution __ Address __ Telephone __ Fax __ Preferred electronic mail address __ Do you have a current Theory Center account: __no __yes; my userid is:__ __ (e.g., RS/6000 Cluster, etc.) Do you have a pending allocation request: __no __yes Social Security Number: __ (required to set up new supercomputer accounts) List special needs: __ (e.g., mobility impaired) Account number to charge: __ (Cornell applicants only) Academic discipline __ (e.g., mathematical sciences, biological sciences, geosciences, chemical engineering) Please describe your graphics needs, objective for this workshop, and specific research projects you will be using Data Explorer for, if any. Status (check all that apply): Academic __ Undergraduate Student __ Graduate Student __ Post-doctoral __ Faculty __ Smart Node Consultant __ Smart Node Advisor __ Other (explain): __ Corporate/Commercial Research staff __ Other (explain) __ Name of Firm: __ Indicate which of the following best describes you (optional): African American __ Caucasian __ Asian American __ Hispanic American __ Native American or Alaskan Native __ Other (please specify) __ This application form and payment must be received by March 21, 1994. Send to: Jeanne Miller Cornell Theory Center 427 Engineering and Theory Center Building Ithaca, NY 14853-3801 (607) 254-8813 jeanne@tc.cornell.edu All trade names referenced are trademarks or registered trademarks of their respective companies. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.04.21 Molecular Graphics and Animation Workshop Date: Apr. 21 - 22, 1994 ***************** CORNELL THEORY CENTER ***************** Molecular Graphics and Animation Workshop ************************ WORKSHOP *********************** The Cornell Theory Center will hold a workshop April 21-22, 1994 to cover the basic principles of Molecular Graphics using the IBM Visualization Data Explorer (DX) software in combination with a publicly-available chemistry module suite (CM) written at the Theory Center. Although some previous DX experience is desirable, a SHORT introduction to DX will be included with the workshop. A second event, Scientific Visualization using IBM Data Explorer, will take place immediately preceeding this workshop, April 19-20, 1994. See the announcement for details. Applicants are invited to attend either workshop or both. The workshop will cover the theory and use of the basic molecular graphics constructs such as space-filling and stick models, ribbon representations and molecular surfaces. Visualization of electrostatic fields, quantum mechanics and dynamics may also be covered. Little or no previous chemistry or computer graphics training is assumed. Good video animation practices will be discussed. Participants will have access to RS6000 workstations running the latest version of DX (2.0) and have the opportunity to create an animated video if time permits. The use of DX in conjunction with virtual reality hardware (a Tekrontix stereo display and Flock of Birds motion trackers) will also be discussed. Additional advanced topics of Module writing and parallelism may be included if there is sufficient interest. Participants are encouraged to bring their own data sets. Consulting staff will be available to assist researchers in their visualization projects. Participants must have prior experience with the UNIX operating system. The workshop will be held in the training facility on the fourth floor of the Engineering and Theory Center Building on Hoy Road on the Cornell University campus in Ithaca, New York. Accommodations Blocks of rooms will be held at the hotels listed below until dates specified. Attendees are responsible for their own reservations and meals. Paid parking is available on campus, but walking or use of the shuttle or bus service, where available, is recommended. Sheraton Inn One Sheraton Drive, Ithaca 607/257-2000 FAX: 607/257-3998 Rates start at $64 per night Release date: 3/28/94 Statler Hotel Cornell University Campus 607/257-2500 FAX: 607/257-6432 Rates start at $72 per night Release date: 3/21/94 Other nearby hotels (Note- room blocks NOT reserved): Collegetown Motor Lodge 312 College Avenue, Ithaca 607/273-3542, 800/745-3542 FAX: 607/272-3542 Best Western University Inn East Hill Plaza, Rt. 393 and Judd Falls Road, Ithaca 607/272-6100 FAX: 607/272-1518 To Apply Due to restricted space, registration for this workshop is limited. Preference will be given to those researchers who have already received an allocation at the Theory Center. The completed application form, along with payment, must be received by March 21, 1994. Applications will be accepted after this date if openings still remain. The workshop fee includes all workshop materials. Local researchers may charge the registration fee to the appropriate Cornell University account number. Applications which do not include payment cannot be accepted. Payment checks will be returned promptly to applicants not accepted due to over-enrollment. Payment scale, payable to Cornell University: Academic participants: $60 Corporate Research Institute members: $250 Other corporate participants: $500 Applicants will be notified by March 25, 1994. REGISTRATION FORM Molecular Graphics and Animation Workshop Name __ Institution __ Address __ Telephone __ Fax __ Preferred electronic mail address __ Do you have a current Theory Center account: __no __yes; my userid is:__ __ (e.g., RS/6000 Cluster, etc.) Do you have a pending allocation request: __no __yes Social Security Number: __ (required to set up new supercomputer accounts) List special needs: __ (e.g., mobility impaired) Account number to charge: __ (Cornell applicants only) Academic discipline __ (e.g., mathematical sciences, biological sciences, geosciences, chemical engineering) Please describe your graphics needs, objective for this workshop, and specific research projects you will be using Data Explorer for, if any. Status (check all that apply): Academic __ Undergraduate Student __ Graduate Student __ Post-doctoral __ Faculty __ Smart Node Consultant __ Smart Node Advisor __ Other (explain): __ Corporate/Commercial Research staff __ Other (explain) __ Name of Firm: __ Indicate which of the following best describes you (optional): African American __ Caucasian __ Asian American __ Hispanic American __ Native American or Alaskan Native __ Other (please specify) __ This application form and payment must be received by March 21, 1994. Send to: Jeanne Miller Cornell Theory Center 427 Engineering and Theory Center Building Ithaca, NY 14853-3801 (607) 254-8813 jeanne@tc.cornell.edu All trade names referenced are trademarks or registered trademarks of their respective companies. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.04.24 COMPUTATIONAL MEDICINE, PUBLIC HEALTH, AND BIOTECHNOLOGY Date: Apr. 24 - 28, 1994 FIRST WORLD CONGRESS ON COMPUTATIONAL MEDICINE, PUBLIC HEALTH, AND BIOTECHNOLOGY Place:Hyatt Regency Hotel, Austin, Texas Due to a confusion in the electronic distribution of the congress announcement and deadlines, as well as incorrect deadlines appearing in a number of society newsletters and journals, we are extending the abstract submission deadline for this congress to 31 December 1993. We apologize to those who were confused over the differing deadline announcements and hope that this change will allow everyone to participate. For congress details: To contact the congress organizers for any reason use any of the following pathways: ELECTRONIC MAIL - compmed94@chpc.utexas.edu FAX (USA) - (512) 471-2445 PHONE (USA) - (512) 471-2472 GOPHER: log into the University of Texas System-CHPC select the Computational Medicine and Allied Health menu choice ANONYMOUS FTP: ftp.chpc.utexas.edu cd /pub/compmed94 (all documents and forms are stored here) POSTAL: Compmed 1994 University of Texas System CHPC Balcones Research Center 10100 Burnet Road, 1.154CMS Austin, Texas 78758-4497 SUBMISSION PROCEDURES: Authors must submit 5 copies of a single-page 50-100 word abstract clearly discussing the topic of their presentation. In addition, authors must clearly state their choice of poster, contributed paper, tutorial, exhibit, focused workshop or birds of a feather group along with a discussion of their presentation. Abstracts will be published as part of the preliminary conference material. To notify the congress organizing committee that you would like to participate and to be put on the congress mailing list, please fill out and return the form that follows this announcement. You may use any of the contact methods above. If you wish to organize a contributed paper session, tutorial session, focused workshop, or birds of a feather group, please contact the conference director at mwitten@chpc.utexas.edu . The abstract may be submitted electronically to compmed94@chpc.utexas.edu or by mail or fax. There is no official format. If you need further details, please contact me. Matthew Witten Congress Chair mwitten@chpc.utexas.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.04.26 INTRODUCTION TO GAUSSIAN: THEORY AND PRACTICE Date: Apr. 26 - 29, 1994 INTRODUCTION TO GAUSSIAN: THEORY AND PRACTICE April 26-29, 1994 Presented by The North Carolina Supercomputing Center and Gaussian Inc. MCNC North Carolina Supercomputing Center 3021 Cornwallis Road Research Triangle Park, NC 27709-2889 North Carolina Supercomputing Center (NCSC) is pleased to offer "Introduction to Gaussian: Theory and Practice." This four day workshop will be presented in conjunction with Gaussian, Inc., on April 26-29, 1994 at NCSC in Research Triangle Park, North Carolina. The workshop provides an overview of the Gaussian software package and introduces participants to electronic structure methods. This workshop will also provide an exellent review for researchers currently active in the field. Attendance is open to researchers at all levels of academic, government and industrial research. Gaussian 92/DFT is a user-friendly set of programs for performing ab initio, density functional, and semi-empirical molecular orbital calculations. This workshop provides an introduction to the underlying theory along with practical pointers. All of the ab initio and density functional methods available in Gaussian 92 will be covered, along with discussion on choosing methods appropriate to the chemistry being studied. Additional topics will include estimating computer resource requirements and dealing with computational difficulties. INSTRUCTORS: Dr. Michael J. Frisch Lorentzian, Inc. Prof. H. Bernard Schlegel Wayne State University Prof. John A. Pople Northwestern University Dr. Douglas J. Fox Gaussian, Inc. AGENDA: o Building Gaussian Input Decks o Model Chemistries (basis sets, level of theory) o SCF Methods (RHF/UHF/ROHF, GVB, MCSCF) o Stability and Convergence of SCF Wavefunctions o Geometry Optimization: Techniques for Finding Energy Minima o Studying Transition States: Optimization and Reaction Paths o Electron Correlation Methods o Excited States via CI Singles o Interpretation of Results and Molecular Properties o Solvent Effects on Molecular Electronic Structure o Gaussian Utilities o Guidelines for Choosing Algorithms and Estimating Resources o Density Functional Methods TRAINING MATERIALS There will be hands-on sessions each day between the morning and afternoon lectures. Additional hands-on sessions will be available until the building closes at 5:00pm. Workshop participants will be provided with a class computer account, of limited allocation, on NCSC's CRAY Y-MP for use during the hands-on workshop sessions. Each workshop participant will also be provided a copy of the lecture notes, a copy of the Gaussian 92 User's Guide, and a copy of "Exploring Chemistry with Electronic Structure Methods: A Guide to Using Gaussian." THE TRAINING FACILITY Our training facility has 15 DEC Alpha AXP (OSF/1) workstations equipped with color monitors for state of the art graphics training. The number of students must be limited to allow adequate training to all attendees. GAUSSIAN 92/DFT AVAILABILITY Gaussian software is available on our CRAY Y-MP supercomputor to North Carolina academic and licensed commercial users. For account information, people from North Carolina academic institutions should send electronic mail to to request account information; interested corporate users should contact our Business Development Office at 919-248-1133. REGISTRATION Registration is first-come-first-served based upon receipt of payment and the completed registration form. Please fill out a separate form for each attendee and mail it to MCNC--Gaussian Workshop North Carolina Supercomputing Center Attn: Course Registrar P.O. Box 12889 3021 Cornwallis Road Research Triangle Park, NC 27709-2889 Cancellations must be made at least 2 weeks prior to course starting date to receive a refund. Hotel selections will be mailed to conference participants. Hotel, travel, and meals are at the separate expense of participants, except for lunches and refreshments which will be provided. DEADLINES: Receipt of Registration Materials: March 25, 1994 Receipt of Registration Fee: April 8, 1994 Receipt of Cancellations to receive refund: April 15, 1994 Receipt of Notification of Substitution: April 22, 1994 REGISTRATION FEE: $ 1,400 General Registration $ 1,200 Government or Nonprofit Organization $ 1,200 MCNC Partner* and For-Profit Company $ 1,000 MCNC Partner* and Government/Nonprofit Organization $ 150 Academic * Attendees employed and enrolled by a company having a partnership agreement with MCNC. This includes sponsors of the IAC, Supercomputing Collaborative Research Partnerships, and MCNC affiliated companies. REGISTRATION FORM: Name: Affiliation: Address: Telephone: Facsimile: E-Mail Address: Please indicate your Research Status (check one): Faculty _______ University Research Staff _______ Postdoctorate ______ University Non-Research Staff ______ Graduate Student ______ Government _______ Undergraduate Student _______ Industrial ______ Other ______ Payment method: -- Check or Money Order ( make payable to MCNC) -- Purchase Order (please attach) This notice is sent without warranty of any kind, expressed or implied by Gaussian, Inc. or MCNC. Gaussian and Gaussian 92 are trademarks of Gaussian, Inc. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.04.27 15th Annual West Coast Theoretical Chemistry Conference Date: Apr. 27 - 29, 1994 FIRST ANNOUNCEMENT 15th Annual West Coast Theoretical Chemistry Conference to be held April 27-29, 1994 at Sandia National Laboratories, Livermore, California This is the preliminary announcement of the West Coast Theoretical Chemistry Conference (WCTCC). The WCTCC brings together theoretical chemists with a wide range of interests including quantum chemistry, classical and quantum dynamics, and statistical mechanics. The conference is organized into five sessions, each with an invited speaker and several short contributed talks. Additionally there will be two extended poster sessions, a banquet, and a conference reception. Participation by students and post-docs is especially encouraged. Limited funds will be available to help with their conference expenses. The 1994 WCTCC invited speakers are: Prof. Jan Almlof, Univ. Minnesota Prof. William Hase, Wayne State Univ. Prof. Toshiko Ichiye, Washington State Univ. Prof. Peter Kollman, Univ. Calif., San Francisco Prof. Doreen Leopold, Univ. Minnesota For a conference registration form, please send your name, address, and email address to Dr. Michael Colvin, Sandia National Laboratories via email (mecolv@ca.sandia.gov) or fax (510-294-2234). Registration materials will be sent out in early January. If you have additional questions about the conference, please phone Dr. Celeste Rohlfing, Sandia National Laboratories at (510) 294-2763. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.05.02 IX QTP School on Molecular Orbital Theory Date: May 2 - 7, 1994 IX QTP School on Molecular Orbital Theory Dear Colleague: In your research, do many questions about molecular structure, spectra and reactivity arise? The Florida Quantum Theory Project offers the ninth edition of their popular one-week short course that will help you to answer the following questions: What is the structure of a proposed novel compound? What is the activation barrier for a potential reaction mechanism? How can I predict where to look for the vibrational or electronic spectra of a molecule to identify it? What are the structures, spectra and energetics of transient reaction intermediates? How can I assess the effect of adding a substituent on the color of a dye molecule without synthesis? Can I inexpensively screen functional molecules, such as drug derivatives, to identify the best prospects for success? How can computer graphics provide a new perspective on chemistry? How can I better understand and evaluate the quantum chemical analysis that accompanies more and more articles in the best chemical journals? If such questions are important to you, we invite you to attend our course on molecular orbital theory. The course is designed for scientists who are active researchers and recognize the potential for applying molecular orbital theory to molecules in order to provide information that is otherwise unavailable and for managers, supervisors and research directors who may be interested in an overview of recent advances in computational quantum chemistry and how they may be employed to enhance the productivity of their research unit. We invite you to learn the current developments in empirical potentials from Nigel Richards; semiempirical molecular orbital methods, such as AM1, SAM1, CNDO and INDO, from Michael Zerner; ab initio SCF theory from Yngve Ohrn; and correlated methods, many-body perturbation theory (MBPT; also known as MP) and coupled-cluster (CC) theory from Rod Bartlett; augmented with computer graphics by George Purvis of CAChe Scientific; and modern density functional theory (DFT). John Watts and Nevin Oliphant will coordinate the laboratory exercises. The staff's expertise spans the range from biomolecular applications, through organic chemistry, to the highest levels of ab initio methods and DFT. Applications are brought to life by employing a wide variety of graphics techniques to visualize the formation of chemical bonds or the potentials that molecules exert upon each other. Computer applications in chemistry are becoming essential. This is an opportunity for your research group to enhance your computational capabilities to provide results to complement the other instrumental techniques at your disposal. In addition to providing lecture material to assist you to select the right methods and to appreciate their limitations, the intent of this course is to provide "hands-on" experience with state-of-the-art computer programs executing on CAChe Scientific workstations and QTP computers. To take advantage of inexpensive plane fares that include a Saturday night stay, the course is scheduled for semester break on the campus of the University of Florida, with arrival on Sunday, May 1, and recommended departure on Sunday, May 8, 1994. Lectures are presented in the morning and early afternoon, with computer lab sessions later in the afternoon. Optionally, the computers are also available to participants in the evenings and all day Saturday, May 7, for additional work on applications. We also devote time to hear about your research problems and try to assist you in using theoretical methods to help solve them. Social events include a welcoming reception Sunday evening and dinners Monday, Wednesday and Friday that are held at the best restaurants in the area. Tuition, which includes room, dinners, coffee and detailed lecture notes, is at an inclusive $1250 per person. Enrollment will be limited to 25 participants, housed in single rooms at the Reitz Union on campus. Companions are invited to accompany a participant by payment of an additional $100 to cover the social affairs and room increment. Registration plus a check or purchase order payable to the University of Florida Research Foundation will be required before April 15, 1994, and should be sent directly to me at the Quantum Theory Project, P.O. Box 118435, University of Florida, Gainesville, FL 32611--8435. Please send your address via e-mail to Mrs. Yanke in my office and she will send you a registration form by mail or fax if you prefer (yanke@qtp.ufl.edu). We hope that you or some of your colleagues will find our course to be of interest. If we can provide any further information, please call us. Sincerely, Rodney J. Bartlett Graduate Research Professor of Chemistry and Physics [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.05.02 AVS '94 International User Group Date: May 2 - 4, 1994 Dear Chemists: The AVS '94 International User Group Conference will be held on 2-4 May, 1994 in Boston, MA. Among the many technical and developers tracks, there is a general track being chaired by Doug Smith. The six talks which have been accepted for this track are: 1. Visualizing Properties of Atomic and Molecular Systems in AVS, Ken Flurchick, Lee Bartolotti and Mark Reed 2. Visualizing Time Dependant Data from Molecular Dynamics Simulations using AVS, Upul Obeysekare, Chas Williams and Robert Rosenberg 3. A Visualization Environment for Atomic Arrangement and Materials Design, Dr. S. A. Khaddai Blackett 4. Quasicrystal Modeling Using AVS Takashi Soma and Yasunari Watanabe 5. Processing and Visualization of Infared Images, Dr Yeng Bun 6. Visualization of Thermodynamic Properties of Gases, Mark Reed and Ken Flurchick Poster presentations are currently being solicited and reviewed for acceptance. For more information on submitting a poster or for information about the conference in general, contact me via any of the means below. Douglas A. Smith Assistant Professor Department of Chemistry and member, Center for Drug Design and Development The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.05.03 Modeling Groups (Northeastern Ohio and Pittsburgh) Date: May 3, 1994 ********** GENERAL NOTICE ************* MEETING AGENDA The First Joint Meeting of Northeastern Ohio Modeling Interest Group and Pittsburgh Academic and Industrial Modeling Group TUESDAY MAY 3, 1994 The Wick-Pollock Inn Youngstown, Ohio 9:00 Meeting Registration/Arrival 9:25 Welcoming Remarks Dr. Peter J. Kasvinsky, Dean of Graduate Studies Youngstown State University MORNING SESSION Richard Ross, PPG Industries, Presiding 9:30 M. Rush & David Ewing John Carroll University "An Ab Initio Quantum Chemical Model of the Active Site of Hemocyanin" 10:00 Tom Fabish Aluminum Corporation of America "Initial Molecular Modeling Tests for a Relationship between Molecular Compliance and Invoked Biological Response for Polychlorinated Biphenyls (PCBs)" 10:30 Charles W. Ulmer, II and Douglas A. Smith University of Toledo "Theoretical Studies of Substituent Effects on the Pentadienyl Cation Electocyclization" 11:00 Morning Break 11:30 Janet Del Bene Youngstown State University "An Ab Initio Study of Complexes of HF with the Chloromethanes, and Comparison with HCl Chloromethane Complexes" 12:00 Anne Chaka Lubrizol Corporation "A Quantum Mechanical Study of the Mechanisms for the Alkylation of Arylamines" 12:30 - 2:00 LUNCHEON AND POSTER SESSION POSTER PRESENTATIONS 1. Genzo Tanaka University of Akron "Thermal and Mechanical Properties of PVC by Molecular Modeling Techniques" 2. Sergei Chvalun, Muhammad Ishaq and John Blackwell Case Western Reserve University "Structure of Thermotropic Polyesters with Phenyl and Thio-Phenyl Side Chains" 3. Samir Kudchadkar and J.M. Wiest Purdue University "Molecular Dynamics of the Glass-Former ortho-Terphenyl" 4. L. Rendek and David Ewing John Carroll University "Semi-Empirical Quantum Chemical Studies of Hydrogen Transfer Reactions of Hydrocarbons" 5. C.E. Wozny, Bobby Sumpter and Donald Noid Oak Ridge National Laboratory "Novel Methods for Spectral Analysis of Polymers" AFTERNOON SESSION. Craig Burkhart, Goodyear Research, Presiding 2:00 Bobby Sumpter, Donald Noid and Andrei Gakh Oak Ridge National Laboratory "A Computational Paradigm for Predicting Materials Properties" 2:30 Beverly Bendiksen Calgon Corporation "Calcium Carbonate Inhibitor Design - Approach and Methods" 3:00 Donald H. Napper University of Sydney "Modelling Free Radical Entry into Latex Particles in Emulsion Polymerization" 3:30 Donald Noid & Bobby Sumpter Oak Ridge National Laboratory, "Computational Simulations of Polymeric Materials" 4:00 Afternoon Break 4:30 Wayne L. Mattice University of Akron "Local Dynamics in Amorphous Polybutadienes" 5:00 Lynn Brower MasterBuilders "Molecular Modeling for Industrial Materials Product Development - Starting Up" 5:30 Rick Ross PPG Industries "Molecular Mechanics and Dynamics Studies in Research at PPG Industries" ************* -------------------------------------------------------------------------- Craig W. Burkhart, Ph.D. Senior Research Chemist E-mail: cburkhart@goodyear.com The Goodyear Tire & Rubber Co. Fone: 216.796.3163 Research Center Fax: 216.796.3304 142 Goodyear Boulevard Akron, OH 44305 -------------------------------------------------------------------------- For a successful technology, reality must take precedence over public relations, for Nature cannot be fooled - Feynman -------------------------------------------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.05.18 1994 Morley Medal Symposium --- Cleveland ACS Date: May 18, 1994 1994 Morley Medal Symposium Cleveland Section American Chemical Society Honoring Professor Douglas C. Neckers, 1994 Morley Medalist Wednesday, May 18, 1994 John Carroll University, Room 256 Science Center 1:25 Welcoming Remarks Dr. Nick Baumgartner, Dean, College of Arts & Sciences, John Carroll University Dr. David Ewing, Symposium Chairman 1:30 "Spectroscopy and Conformation of Retinal Models" Dr. John Cable, Department of Chemistry, Bowling Green State Univeristy 2:30 "Obedient Holograms Generated by Photopolymerization of Liquid Crystals" Dr. Michael Sponsler, Department of Chemistry, Syracuse University 3:30 BREAK 3:45 "Does Chemistry or Physics Control the Reactions of Biradicals?" Dr. Peter Wagner, Department of Chemistry, Michigan State University 4:45 MORLEY MEDAL ADDRESS "From Kansas Sunshine to Three-Dimensional Imaging: The Photosciences from Eisenhower to Clinton" Dr. Douglas C. Neckers, 1994 Morley Medalist McMaster Distinguished Professor, Bowling Green State University 6:00 Social Hour, Faculty Lounge, Administration Building 7:00 Dinner, Faculty Dining Room, Student Activities Center For reservations call (216) 397-4241 by noon Fri., May 13 $18.00 (Students $8.00) 8:00 Presentation of the Morley Medal Dr. Mary Zeller, Chairman, Cleveland Section ACS 8:15 "What Is This Guy Called Doug Neckers?" Dr. George Hammond, Visiting Distinguished Professor, Bowling Green State Univeristy for more information contact David Ewing (216) 397-4742 ewing@jcvaxa.jcu.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.05.19 XXVII Midwest Theoretical Chemistry Conference Date: May 19 - 21, 1994 Subject: XXVII Midwest Theoretical Chemistry Conference Deadline dates: Receipt of Abstracts 2 May Housing Reservations 10 May Pre-conference Registration 16 May Send to MTCC Chemistry Department University of Missouri Columbia, MO 65211 PHYSPLMP@MIZZOU1.missouri.edu The 1994 conference will be held on the campus of the University of Missouri in Columbia, MO and May 19-21. The co-organizers for this year's conference are Pat Plummer and John Adams. As has been the practice in past years, the conference will open with a reception on Thursday evening, and papers(in either oral or poster format) will be presented all day Friday and on Saturday morning The conference banquet will be held on Friday evening. In order to keep expens es down and thus to encourage the maximum amount of student participation (an important tradition of thi meeting), accommondations during the conference will available in University dormitories at a very reasonable price. Details con- cerning registration, accommondations, abstract format, etc., will be supplied in the second announcement and call for papers which will be mailed at the end of March. Questions may directed to either of the organizers c/o Chemistry Department University of Missouri-Columbia, Columbia, MO 65211, FAX 314-882- 2754 or Prof. Patricia Plummer, physplmp@mizzou1.missouri.edu, (314) 882-3053 Prof. John Adams, chem1059@mizzou1.missouri.edu, (314) 882-3245 To insure that you receive the 2nd announcement and call for papers, please drop a note to one of the organizers(e-mail preferred) indicating your interest Subject: Call for papers, XXVII Midwest Theoretical Chem. Conf. Conference participants may choose to give either an oral or a poster presentat ion. The oral presentations will be limited to 20 min. including questions. If we are unable to accommondate your preference for an oral presentation, you will be notified promptly. Poster presentations will be limited to a 4 ft by 6 ft space. All presenters must submit a one page (8.5 by 11 in) sharp, clear camera-ready abstract. All abstracts should include 1) paper title 2) author( s) names with presenter underlined 3) affiliation(s) of the author(s) 4) abstra ct text. All text and figures should be confined to the inner rectangle of dimension 6 by 9 in. Your preference for poster or oral presentation should be indicated in the lower left-hand corner of this inner rectangle. Abstracts should be sent to: XXVII MTCC Department of Chemistry University of Missouri Columbia, MO 65211 In order for your abstract to be included in the conference program booklet, it must be received no later than Monday, May 2, 1994. A block of rooms has been reserved in student dormitories (The University is no t in session during the week of the conference) The rates, including breakfast Single $23/night, Double $14/night/person. Accommodations include towels a nd bed linens and breakfast. Deadline for making room reservations is Tuesday, May 10. There is only one motel within easy walking distance of the campus, Campus Inn, Stadium Blvd and College Ave. (314-499-2731) however there a many motels in Columbia including Days Inn, Holiday Inn, Bugetel, Comfort Inn, Drury Inn. No off campus rooms have been reserved and you should contact them direct ly. A list with telephone numbers can be mailed to you but most have 800 numbe rs. The pre-conference registration fee will be $50.00 which includes breaks, program book of abstracts and the cost of the Friday banquet and should be received by May 16. Registration on the 19th is $55.00. Registration for hardware and software venders wishing to demonstrate their products is $ 150 and includes one personal registration. Additional banquet tickets are $ 16.00. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.05.20 Strategic Directions in Discovery Teams and Technologies Date: May 20, 1994 Strategic Directions in Discovery Teams and Technologies A morning seminar titled "Strategic Directions in Discovery Teams and Technologies" is scheduled for Friday, May 20 at the North Carolina Biotechnology Center Conference Auditorium in Research Triangle Park, North Carolina. Speakers will include Dr. Frank Brown from Glaxo Research, Dr. Sydney Brenner of Scripps, Dr. Philip Loftus of Merck Research, and Dr. Philip Brown (Publisher) of Scrip World Pharmaceutical News. The seminar will be conducted from 9am to 12:30 with a buffet lunch and discussion period following the formal presentations. For more information or to make reservations contact Haley Liebman at 1-800-323-2960. The seminar is co-sponsored by Tripos, Inc. and Silicon Graphics. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.05.21 2nd Canadian Computational Chemistry Conference Date: May 21 - 25, 1994 Third Announcement (March 10, 1994) 2nd Canadian Computational Chemistry Conference Deuxieme Conference Canadienne en Chimie Computationelle Queen's University, Kingston, Ontario, Canada May 21-25, 1994 This is the third announcement of the 2nd CCCC. Bringing together Computational Chemists from academia, government, and industry from around the world, the CCCC consists of invited talks, contributed talks, and poster sessions. The program is divided into four general subject areas: Applications of Computational Chemistry: Biological, Chemical, Materials and Pharmaceutical Electronic Structure Computations: Density Functional Theory and Ab Initio Methods Collision and Dynamics Computations Current and Future Trends Plenary speakers: A. Bandrauk (Sherbrooke) Augmented Lagrangian Methods in Designing Optimum Laser Pulses for the Control of Laser Induced Processes R. Bartlett (Florida) Excited States in Coupled-Cluster Theory: Valence, Rydberg and Core Excitations P. Brumer (Toronto) Phase Incoherent Laser Control of Molecular Photodissociation C. Bunge (U.N.A.M., Mexico) Large-Scale Atomic Configuration Interaction Calculations: Computer Programs and Applications E. Carter (U.C.L.A.) New ab initio Algorithms for Solving the Electronic and Geometric Structure Problems G.H.F. Diercksen (Max Planck Inst.) Intelligent Software: The OpenMol Project D.A. Dixon (Dupont) Density Functional Theory Predictions of Molecular Properties and Applications of Computational Chemistry to Atmospheric Chemistry M. Dupuis (IBM) Advances in Parallel Processing: Prospectives and Results S. Fraga (Alberta) To be announced P. Kollman (U.C.S.F.) Molecular Dynamics and Free Energy Perturbation Calculations on Complex Molecular Systems P. Mezey (Saskatchewan) High-Resolution Shape Analysis of Macromolecules G. Patey (U.B.C.) Ion Solvation Dynamics R. Poirier (M.U.N.) OSIPE: A Tool for Scientific Programming in FORTRAN D. Salahub (Montreal) Using Density Functional Theory and Other Tools to Model Complex Systems and Processes P. Saxe (Biosym) Force Fields and Massively Parallel Computers G. Scuseria (Rice) Density Functional and Hartree-Fock Theories Applied to Large Systems: The Mechanisms of Fullerene Annealing, Fragmentation and Window Opening J. Tirado-Rives (Yale) MD Simulations of Protein Dynamics and Unfolding R. Wyatt (Texas) Quantum Dynamical Studies of Energy Transfer in Molecules W. Yang (Duke) A Divide-and-Conquer Method and Its Applications to Large Molecules M. Zerner (Florida) Solvent Effects in Quantum Chemistry: Estimating the Effects of Dispersion on Electronic Spectra T. Ziegler (Calgary) Density Functional Theory as a Practical Tool in Studies of Molecular Energetics and Dynamics As well, there will be hardware and software vendor exhibits. Confirmed corporate participants (to date) Canadian Airlines IBM Chapman & Hall Silicon Graphics Cray Research Sun Microsystems High Performance Computing Travel: Kingston is accessible directly by bus and train from Montreal, Ottawa, and Toronto and by plane directly from Montreal and Toronto. Canadian Airlines International and their regional partners have been selected as "Official" Airlines for our conference. A 15% discount off the full economy fare will be given when you travel within North America with Canadian to our conference. Also, advance purchase may offer even greater savings. Contact Canadian Airlines' Conventionair office toll-free at 1-800-665-5554 advising them you will be attending the CCCC, on May 21, 1994 in Kingston. Be sure to give our file registration number which is 5503. If booking through a local travel agent make sure they register your booking with the Canadian Airlines' Conventionair Office. Also, members of Canadian Plus will receive 1,000 CP Plus Bonus points for this event along with their mileage points. International delegates (non-North American) may also make use of the Canadian Airlines International Sales Office and coordinate with Canadian Airlines' Conventionair Services. Contact the conference organizers for the applicable international phone numbers. On site registration begins at 2:00PM Sat. May 21, 1994. Scientific sessions end at noon on Wed. May 25, with lunch to follow. Registration: To encourage participation in the conference by undergraduate and graduate students, lower conference fees for these students have been set: Regular Student Plan A: $380.00 (CDN) $330.00 (CDN) Includes accommodation (4 nights), 4 breakfasts, 4 lunches, coffee breaks, and wine and cheese socials. The accommodation consists of a single room in the university residence. Regular Student Plan B: $220.00 (CDN) $190.00 (CDN) Includes 4 lunches, coffee breaks, and wine and cheese socials. Alternate accommodation and restaurants are within walking distance of the conference site. A list of alternate accommodation is available for Plan B registrants. Due to numerous inquiries, spousal and group accomodation rates have been arranged. Contact Ken Edgecombe (see below) for details. Registration fees include appropriate taxes such as the federal Goods and Services Tax (GST). GST Registration Number 107 868 705. To register, send cheque or money order payable to 2nd Canadian Computational Chemistry Conference along with registration information to: Dr. Ken Edgecombe Dept. of Chemistry cccc94@qucdn.queensu.ca Queen's University Kingston, Ontario FAX (613) 545-6669 Canada K7L 3N6 Organizing Committee for the 2nd CCCC: A. D. Becke, K. E. Edgecombe, V. H. Smith, Jr., D. M. Wardlaw, D. F. Weaver, Department of Chemistry, Queen's University Registration Form: -------------------------------------- Name: .............................................................. Address: ........................................................... ........................................................... ........................................................... e-mail: ............................................................ Phone: ........................ FAX: .............................. Status: __ regular __ student __ contributed poster __ attend only __ payment enclosed __ payment sent separately Registration Selection: Plan A:__ Plan B:__ Subject area: ...................................................... Title: ............................................................. ............................................................. ............................................................. ABSTRACT DEADLINE: April 1, 1994 Abstracts should be submitted in camera ready form and limited to one page. If submitted by e-mail please use standard ASCII characters only. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.05.23 F.E.C.S. WORKING PARTY ON COMUTATIONAL CHEMISTRY Date: May 23-27 1994 F.E.C.S. WORKING PARTY ON COMUTATIONAL CHEMISTRY DIVISION DE CHIMIE PHYSIQUE and GROUPE D'INFORMATIQUE CHIMIQUE of SOCIETE FRANCAISE DE CHIMIE *********************************************** * FIRST EUROPEAN CONFERENCE * * * * on * * * * COMPUTATIONAL CHEMISTRY * * * * * * E.C.C.C.1 * *********************************************** 23 -27 May 1994 UNIVERSITY OF NANCY I VANDOEUVRE-LES-NANCY (FRANCE) The conference will include invited lectures and contributions presented in poster form. Contribitions should deal with one of the main topics listed below or bear a relation to one of the lectures. MAIN TOPICS 1 - Molecular modelling and simulation (ab initio, semiempirical, molecular mechanics) 2 - Molecular dynamics and statistical mechanics 3 - Chemical databases 4 - Computer-assisted structure elucidation 5 - Computer-assisted drug design 6 - Molecular graphics 7 - Optimal experience planning PROGRAMME OUTLINE - Recent advances in quantum chemistry - N.C. HANDY (Cambridge) - Applications of computational chemistry to the modelling of organic reactivity in ground and excited states - M.A. ROBB (London) - Continuum solvation model for the condensed phase - J. TOMASI (Pisa) - Quantum chemical studies of reactivity in condensed phase - J. BERTRAN (Barcelona) - The fruitful interplay between computational and experimental chemistry - P. v. R. SCHLEYER (Erlangen) - Dynamics and statistical mechanics - W.F. van GUNSTEREN (Zurich) - Molecular mechanics: a survey of reecent development of potential energy functions for use in molecular statics and dynamics - K. RASMUSSEN (Lyngby) - Factual databases of physical and chemical properties: data cemeteries or useful research tools? - C. JOCHUM (Frankfurt am Main) - Knowledge acquisistion from datavbases of structural information - F.H. ALLEN (Cambridge) - Learning from reaction databases - J. GASTEIGER (Munich) - Extraction of information from multivariate data - S. WOLD (Umea) - Computational aspects of protein crystallography - G. BRICOGNE (Orsay + Cambridge) - Computer-assisted structure elucidation through spectroscopy - R. NEUDERT (Weinheim) - Structural design - N. Zefirov (Moscow) - Rational approach of drug design - G. MOREAU (Paris) - Electrostatics in molecular phenomena - G. NARAY-SZABO (Budapest) - Neural nets in chemistry - J. ZUPAN (Ljubljana) - Optimization and optimal experience planning - D.L. MASSART (Bruxelles) - Computer graphics - J. BRICKMANN (Darmstadt) - Concluding overview of the conference - G. RICHARDS (Oxford) PANEL DISCUSSIONS 1. Recent advances in chemistry-related software. 2. The conditions and problems of research in computational chemistry, particularly viewed by the young researchers. SCIENTIFIC COMMITTEE F. BERNARDI (Bologna) Chairman I. CERNUSAK (Bratislava) - J. GASTEIGER (Munich) - M.A. ROBB (London) E. SOULIE (Saclay) - K. VARMUZA (Vienna) ORGANIZING COMMITTEE J.L. RIVAIL (Nancy) Chairman E. SOULIE (Saclay) - C. TROYANOWSKY (Paris) Secretary REGISTRATION FEES Members of Chemical Societies affiliated to FECS ........... 1300 FF Members under 30 years ..................................... 1000 FF Other participants ......................................... 1800 FF CALL FOR PAPERS Poster communications should be proposed by sending a 200-350 words abstract before December 31st 1993. INFORMATION AND APPLICATION FORMS SCF / Division de Chimie Physique 10 rue Vauquelin F-75005 Paris Tel: (33) 1 47 07 54 48 Fax: (33) 1 43 31 59 45 If you are interested in participatind and/or receiving further details, please fill in and send the following to the above address: Name . . . . . . . . . . . . . . . . . . . . . . . . . . . First Name . . . . . . . . . . . . . . . . . . . . . . . . Affiliation . . . . . . . . . . . . . . . . . . . . . . . Address . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Country . . . . . . . . . . Post (Zip) Code . . . . . . . Telephone . . . . . . . . . . Telefax . . . . . . . . . . . Email . . . . . . . . . . . . . . . . . . . . . . . . . . . [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.05.29 NUCLEIC ACID AND PROTEIN SEQUENCE ANALYSIS Date: May 29 - June 3 1994 NUCLEIC ACID AND PROTEIN SEQUENCE ANALYSIS WORKSHOP FOR BIOMEDICAL RESEARCHERS Pittsburgh, Pennsylvania May 29-June 3, 1994 Pittsburgh Supercomputing Center (PSC) is offering a five-day workshop on "Nucleic Acid and Protein Sequence Analysis," May 29-June 3, 1994. It is funded by a grant from the National Center for Human Genome Research of the National Institutes of Health. The workshop will familiarize biomedical researchers with computational methods and provide practice in applying supercomputing resources to problems of concern in macromolecular sequence analysis. Emphasis will be on alignment of and pattern extraction from multiple sequences. Participants will gain practical experience on PSC's Cray C-90 and T3D in (1) comparing and aligning sequences, (2) identifying informative patterns in a set of sequences, and (3) using extracted informative patterns to identify related sequences. Researchers will also learn several approaches to database searching and multiple sequence alignment, how to use profile analysis effectively, and how to identify patterns in their sequences. Participants are encouraged to bring sequence analysis problems from their current research. Extensive documentation will be given at the outset on the VAX/VMS and UNICOS operating systems as well as on the specific programs to be employed in the workshop. No prior supercomputing experience is required. Workshop leaders are Dr. Gary Churchill, Cornell University, and Dr. Michael Gribskov, San Diego Supercomputing Center. A limited number of grants to cover travel and hotel accommodations are available for U.S. academic participants. ALL PARTICIPANTS ARE REQUIRED TO PAY A $135 REGISTRATION FEE UPON ACCEPTANCE INTO THE WORKSHOP. The deadline for submitting applications is March 31, 1994. Enrollment is limited to 20 participants. An application form is below. Grants of supercomputing time to allow biomedical researchers to explore the appropriateness of supercomputing for their computational problems are available through a program funded by the Biomedical Research Technology Program, National Center for Research Resources, National Institutes of Health. * * * * * PITTSBURGH SUPERCOMPUTING CENTER NUCLEIC ACID AND PROTEIN SEQUENCE ANALYSIS WORKSHOP FOR BIOMEDICAL RESEARCHERS May 29-June 3, 1994 APPLICATION Name: ________________________________________________________________ Affiliation: ________________________________________________________________ Address: ________________________________________________________________ (Business) ________________________________________________________________ ________________________________________________________________ (Home) ________________________________________________________________ Telephone: ____________________________ ______________________________ (Business) (Home) *Social Security Number: _______-_____-_______ Citizenship:___________________ Electronic Mail Address:_______________________________________________________ Status: ___Graduate ___Post-doctoral Fellow ___Faculty ___Other (specify) In order to attend the workshop, will you need funds for travel?___ lodging?___ Please indicate specifically any special housing, transportation or dietary arrangements you will need: __________________________________________ How did you learn about this workshop:_________________________________________ REQUIREMENTS: Applicants must submit a completed application form and a cover letter. The letter should describe, in one or two paragraphs, the sequence analysis problems encountered in your research, and how participating in the workshop will enhance this research. Please include a brief statement describing your level of experience with computers. Faculty members, staff and post-docs should provide a curriculum vita. Graduate students must have a letter of recommendation from a faculty member. If you have requested travel funds, please include the cost of roundtrip air fare from your home to Pittsburgh and indicate the amount of travel funds you will need. ALL PARTICIPANTS WILL BE REQUIRED TO PAY A $135 REGISTRATION FEE UPON ACCEPTANCE INTO THE WORKSHOP. Please return all application materials by MARCH 31, 1994 to: Biomedical Workshop Applications Committee Pittsburgh Supercomputing Center 4400 Fifth Avenue Pittsburgh, PA 15213 Direct inquiries to: Nancy Blankenstein, 412/268-4960, or send electronic mail to blankens@psc.edu. *Disclosure of Social Security Number is voluntary. PSC does not discriminate on the basis of race, color, religion, sex, age, creed, national or ethnic origin, or handicap. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.06.13 DENSITY FUNCTIONAL THEORY Date: Jun. 13 - 16 1994 Satellite Symposium of 8th International Congress of Quantum Chemistry THIRTY YEARS OF DENSITY FUNCTIONAL THEORY: CONCEPTS AND APPLICATIONS Cracow, Poland June 13-16, 1994 ORGANIZED BY JAGIELLONIAN UNIVERSITY under the auspices of THE INTERNATIONAL ACADEMY OF QUANTUM MOLECULAR SCIENCES 2nd (Last) Announcement December 1993 HONORARY CHAIRMEN: W. Kohn (USA) N.H. March (England) R.G. Parr (USA) CHAIRMAN: R.F. Nalewajski K. Guminski Department of Theoretical Chemistry Jagiellonian University R. Ingardena 3 30-060 Cracow Poland tel: (48-12) 33-63-77 ext. 212 fax: (48-12) 34-05-15 email: nalewajs@trurl.ch.uj.edu.pl ADVISORY BOARD J. Andzelm (USA) S.R. Gadre (India) J.L. Gazquez (Mexico) O. Gunnarsson (Germany) E.K.U. Gross (Germany) E.V. Ludena (Venezuela) J.P. Perdew (USA) J.A. Pople (USA) D.R. Salahub (Canada) V.H. Smith, Jr. (Canada) S.B. Trickey (USA) SPONSORS We thank the following institutions for sponsoring the Symposium: Committee for Scientific Research in Poland Ministry of National Education in Poland Polish Chemical Society Exxon Chemical International in Belgium Stiftung fuer Deutsch-Polnische Zusammenarbeit HONORARY COMMITTEE: Prof. Dr. Hab. A. Bielanski V-ce President of the Polish Academy of Science and Letters Prof. Dr. Hab. A. Chojnacki Technical University of Wroclaw Prof. Dr. Hab. A. Fulinski Jagiellonian University, Cracow Prof. Dr. Hab. Z. Galus President of the Polish Chemical Society, Warsaw Prof. Dr. Hab. A. Koj Rector of the Jagiellonian University, Cracow Prof. Dr. Hab. W. Kolos University of Warsaw, Warsaw J. Lassota President of the City of Cracow Prof. Dr. Hab. S. Olszewski Institute of Physical Chemistry, Polish Academy of Sciences, Warsaw Prof. Dr. Hab. A. Pelczar Rector (1990-1993) of the Jagiellonian University, Cracow University, Cracow Prof. Dr. Hab. H. Ratajczak University of Wroclaw, Wroceaw Prof. Dr. Hab. A. Witkowski Jagiellonian University, Cracow ORGANIZING COMMITTEE: Chairman Prof. Dr. Hab. R.F. Nalewajski Secretaries Doc. Dr. Hab. E. Broclawik Dr. J. Mrozek Dr. T. Zyczkowska Members Doc. Dr. Hab. M. Witko Dr. J. Korchowiec A. Michalak R. Tokarz WELCOME TO CRACOW Cracow is a city closely linked to the history of the Polish State, serving for 500 years as capital of Poland. It was the center of Royal and ecclesiastic authority. Built according to typical Medieval principles, Cracow has changed its features over the centuries. Romanesque architecture of the early city gave place, in the 14th century, to the magnificent gothic churches and municipal buildings. Then Renaissance and Baroque palaces sprang up in the place of burghers' houses along the market square. The changed Medieval urban structure, and many historical monuments and masterpieces of architecture have survived to this day and age. In Medieval times the town Kazimierz, now a quarter of Cracow, was notable for its thriving Jewish community dating back to around the end of the 14th century onwards. This was a potent nucleus of Jewish culture and learning. There are a few surviving architectural monuments of Jewish religious architecture in Kazimierz, e.g., Remuh Synagogue. The most interesting historical monuments of the city include: Wawel The most magnificent of all Polish castles. The former royal residence, combining a Gothic- Renaissance castle and a Gothic cathedral erected on the fortified hill by the Vistula River. At present the castle houses the State Museum of Art, mainly of ancient Wawel art treasures, painting by old masters, historical furniture and textiles, collections of decorative art, and national relics, including Turkish tents captured at the battle of Vienna (1683). Of special value is the collection of Wawel renaissance tapestries. The Crown treasury contains the royal insignia and liturgical items dating from the 11th century onwards. The castle buildings are grouped around a beautiful arcaded courtyard. The cathedral (1320-1364) was built as a three- nave basilica with a transept, an ambit and a ring of chapels. Its interior is rich in works of great artistic and historical value. Here are the tomb-plates of Polish Kings. The cathedral vaults contain the tombs of kings and eminent men of Polish history. Collegium Maius This 15th century building has been raised using funds allocated to the University in Queen Jadwiga's Last Will. It is the oldest seat of the Cracow University founded in 1364. The building has survived in its Gothic form and now houses the Museum of the Jagiellonian University, bearing the name of the Jagiellonian Dynasty of Polish Kings, its most prominent benefactors. Main Market Square This square, shown in the cover picture, has received its overall design in the 13th century. Within short distance historical buildings of unique beauty and value can be seen. One of them is the ancient St. Mary's Basilica, from the tower of which every hour the bugle-call is sounded (a tradition commemorating events during the Tatar invasion in the 13th century), with its masterpiece altar by Wit Stwosz. The central structure in the Market Square is the picturesque (325 foot long) Cloth Hall and nearby St. Adalbert's Church, one of the oldest in Cracow. The visitors can enjoy the Old City panorama from the top of the Gothic City Hall tower. Here is also located the Wierzynek restaurant, the most famous in Cracow. The Barbican and St. Florian's Gate One of the few remaining parts of defensive walls surrounding the city in the Middle Ages. The city walls have been demolished in late 19th century. The former moat perimeter is now marked by a park surrounding the Old City. Near the surviving part of the city walls, in the vicinity of the St. Florian Gate, the Czartoryski Collection is located. One of its most famous painting is the Leonardo da Vinci "The Lady with an Ermine". ACCOMMODATION The participants will be accommodated in the "CRACOVIA" HOTEL**** Focha 1 st., 30-111 Cracow phone (48-12) 22-86-66 telex 0322341 fax (48-12) 21-95-86 in the single or double rooms. The price for the single room is 50$, and for double room is 35$ per person, including breakfast. The "Cracovia" hotel is situated near the historic center of Cracow and close to cultural attractions of the Old City. It is within walking distance (10 min.) to the new Campus of the Jagiellonian University, where the scientific sessions will take place. A limited number of lower priced rooms in student dormitories and hotels will also be available for interested participants. For example, "HOTEL NAUCZYCIELSKI" in Cracow (double rooms with shower) charges about 25 US$ per room (i.e. 12.5 US$ per person). The hotel has very convenient bus connections with the conference venue; they are situated within about 20 minutes walking distance. Organizers can help to make necessary reservations. However, due to hotel regulations, a confirmation of payment of the 40 US$ hotel deposit for each person is required. No reservation without the deposit will be made. The deposit should be transferred to the Symposium Bank Account given below, preferably together with the registration fee. REGISTRATION The cost of participation, including registration fee, lunches, banquet and reception, amounts to: a) Senior Participants (after Ph.D.): US$ 250 - if paid before April 15th US$ 300 - if paid after this date b) Students: US$ 100 - before April 15th US$ 125 - after April 15th c) Accompanying Persons: US$ 50 - covering banquet and reception only. The extra cost of a special programme for the accompanying persons, depending on their number, will be announced at the conference. Payment should be made by a bank transfer to the Symposium Account: BANK DEPOZYTOWO-KREDYTOWY W LUBLINIE II ODDZIAL W KRAKOWIE UL. SZPITALNA 15, 31-024 KRAKaW, POLAND Code BIC (2) (SWIFT address): DEKRPL PL Account number: 333401-592-151-4787 Reference: DFT Please note that personal cheques are not acceptable. For registration please fill in the enclosed form and return it before April 15th, 1994. REGISTRATION DESK The registration/information desk will be open in the hall of the "CRACOVIA" Hotel starting at noon, Sunday, June 12th. During the Symposium the conference office will work in the main hall of the Faculty of Chemistry, Ingardena 3 St. SCIENTIFIC PROGRAMME The scientific sessions will start at 9 a.m. on Monday, June 13th; the Symposium will end in the evening on Thursday, June 16th. All sessions will be held in the main lecture hall of the Faculty of Chemistry of the Jagiellonian University Ingardena 3 St., 30-060 Cracow A. Plenary and Invited Lectures Perhaps, due to a large number of already confirmed speakers, the Organizers will have to resort to parallel sessions of the invited lectures, devoted to more specific subjects, besides the plenary lectures covering topics of a more general interest. A number of shorter contributed talks are also foreseen within parallel sessions. The detailed schedule will be prepared (before the end of February) after the titles of all lectures are known. The current list of speakers: 1. J.A. Alonso (Valladolid, Spain) "Nonlocal Approximation to Exchange and Correlation. Application to Atoms and Clusters" 2. J. Andzelm (San Diego, USA) "Density Functional Method and Chemical Reactions" 3. R.F.W. Bader (Hamilton, Canada) "Chemistry and the Near Sighted Nature of the One-Electron Density Matrix" 4. E.J. Baerends (Amsterdam, the Netherlands) "Electron Correlation Induced Structure in the Kohn-Sham Potential" 5. A.D. Becke (Kingston, Canada) "Exchange-Correlation Approximations: Beyond the GGA" 6. R. Car (Lausanne, Switzerland) "Microscopic Modelling of Materials by Combining Molecular Dynamics with Density Functional Theory" 7. H. Chermette (Lyon, France) "Use of Gradient-Corrected Density Functionals in Chemistry: Which One to Choose" 8. J. Cioslowski (Tallahassee, USA) "Rigorous Definitions of Density Functional Theory Concepts from the Topological Theory of Atoms in Molecules" 9. B.M. Deb (Chandigarh, India) "Time-Dependent Quantum Fluid Dynamics Involving Electron Densities of Noble Gas Atoms" 10. B. Delley (Zurich, Switzerland) "DMol, Advances, Benchmarks, Applications" 11. D.A. Dixon (Wilmington, USA) "Molecular Properties from the Density Functional Theory" 12. R. Dreizler (Frankfurt am Main, Germany) "DFT of Field Theoretical Systems" 13. B. Dunlap (Washington, USA) "Density Functional Studies of Fullerenes and Special Magnetic Clusters" 14. G. Fitzgerald (Eagan, USA) title to be announced 15. L. Fritsche (Clausthal, Germany) "An Alternative Density Functional Theory of Superconductivity" 16. S.R. Gadre (Poona, India) title to be announced 17. J.L. Gazquez (Mexico City, Mexico) "The Hard and Soft Acids and Bases Principle: an Atom in Molecules Viewpoint" 18. P. Geerlings (Brussels, Belgium) "Finite Difference SCF and CI Calculations of Density Functional Theory Based Local and Global Molecular Properties (Hardness, Softness, Electronegativity): Applications to Reactivity Problems" 19. S.K. Ghosh (Bombay, India) title to be announced 20. M.S. Gopinathan (Madras, India) "Effect of Relativity and Correlation on Atomic Properties in the Density Functional Theory" 21. O. Goscinski (Uppsala, Sweden) title to be announced 22. E.K.U. Gross (Wuerzburg, Germany) "Time-Dependent Density Functional Theory and Excited States" 23. N.C. Handy (Cambridge, England) "Chemical Applications of Density Functional Theory" 24. R.A. Harris (Berkeley, USA) "Density Functional Theory in an Accelerated Reference Frame - Low Frequency Responses and Vector Potentials" 25. L. Hedin (Lund, Sweden) "Electron Correlation - Keeping Close to an Orbital Description" 26. W. Kohn (Santa Barbara, USA) "Density Functional / Wannier Function Theory for Systems of Very Many Atoms" 27. E. Kryachko (Namur, Belgium) "Towards a Formalism of Many-Electron Molecular Dynamics" 28. M. Levy (New Orleans, USA) title to be announced 29. E. Ludena (Caracas, Venezuela) "Local-Scaling Transformation Version of DFT" 30. J. Lundquist (Goteborg, Sweden) "Extension of DFT to Include van der Waals Forces" 31. N. March (Oxford, England) "Subtle Energies in Density Functional Theory: Correlation and Molecular Dissociation" 32. W. Mortier (Machelen, Belgium) "Charge Sensitivities within EEM: Applications to the Solid State and Catalysis" 33. |. Nagy (Debrecen, Hungary) "Exchange-Correlation Potential for Excited States (within the Fractional Occupation Approach)" 34. H. Nakatsuji (Kyoto, Japan) "Theoretical Model Study of Surface-Molecule Interactions and Reactions" 35. R.F. Nalewajski (Cracow, Poland) "Single- and Two-Reactant Reactivity Concepts in Charge Sensitivity Analysis" 36. R.G. Parr (Chapel Hill, USA) title to be announced 37. M. Parrinello (Zurich, Switzerland) title to be announced 38. R.G. Pearson (Santa Barbara, USA) "The Principle of Maximum Physical Hardness" 39. J.P. Perdew (New Orleans, USA) "Real-Space Analysis of the Exchange- Correlation Energy" 40. P. Politzer (New Orleans, USA) "Density Functional Calculations of Reaction Energetics" 41. J.A. Pople (Pittsburgh, USA) "A Comparison of Conventional and Density Functional Molecular Orbital Methods" 42. A. Rajagopal (Washington, USA) "A Time-Dependent Functional Theory Based on Nonequilibrium Liouvillean Quantum Superconducting and QED Systems" 43. V. Sahni (New York, USA) "The Work Formalism for the Determination of Electronic Structure" 44. D.R. Salahub (Montreal, Canada) "Molecular Modelling with DFT" 45. A. Savin (Paris, France) "Short-Range Correlation with Density Functionals" 46. L.J. Sham (San Diego, USA) "Some Efforts Beyond the Local Density Approximation." 47. V.H. Smith, Jr. (Kingston, Canada) "Coulomb and Fermi Holes" 48. A. Svane (Aarhus, Denmark) "Electronic Structure of Solids in the Self-Interaction Corrected Local Spin Density Approximation" 49. A.J. Thakkar (Fredericton, Canada) "Scattering Factors and Other Molecular Properties in the Local Density Approximation" 50. A. Theofilou (Athens, Greece) "DFT Theory for Excited States" 51. S.B. Trickey (Gainesville, USA) "Novel Use of the Local Density Approximation" 52. M.A. Whitehead (Montreal, Canada) "Quantum Field Theory and Correlation in DFT: Past, Present and Future" 53. W. Yang (Durham, USA) "Density Functional Approach to Large Molecules" 54. T. Ziegler (Calgary, Canada) "Exploring Potential Energy Surfaces Generated by DFT" B. Poster Presentations All participants are welcome to contribute to the Symposium Poster Sessions. Each poster session will begin with short (2/3 minutes) oral announcements. A maximum space of 0.9 m (width) x 1.1 m (height) is allocated for each poster presentation. C. Abstracts The collection of abstracts of all contributions (lectures and poster presentations) will be available at the Conference. The Authors should submit their abstracts, one page maximum (1.5 spacing on A4 or 8"x11" size paper), including the title of the paper, the name and affiliation(s). Please underline the name of the author delivering the contributed paper at the Symposium. The deadline for submitting the camera- ready abstract is April 15th. D. Proceedings The lectures and poster contributions presented at the Symposium will be published in a special volume of the International Journal of Quantum Chemistry. All authors are requested to present the three copies of the manuscript at the Symposium reception desk to accommodate a fast reviewing already during the conference. For preparation of the manuscript see Instructions for Authors of the International Journal of Quantum Chemistry. E. Official Language The official language of the Symposium is English. SOCIAL PROGRAMME Guided tours and other entertainments are foreseen. A programme for the accompanying persons will also be organized. Specific charges depend on the number of participants and will be announced at the Symposium. A. Welcome Reception Welcome reception will be held at 7 p.m. on Sunday, June 12th at "Cracovia" Hotel. All registered participants and accompanying persons are invited to attend. B. Banquet The symposium banquet will be held on Wednesday evening, June 15th at the Pieskowa Skaea Castle, situated near Cracow. TRANSPORTATION For those participating in the 8th International Congress of Quantum Chemistry in Prague a special symposium coach transportation will be organized (30 US$ per person). The coach will leave Cracow at 8 p.m., Saturday, June 18th; an additional coach may be available on Friday, June 17th, depending on number of interested participants. There is also a convenient overnight train connection to Prague via Katowice. Those who plan to leave Poland via Warsaw can use the fast IC-train (see the information below) from Cracow. AIRLINES The advised arrival airport is Cracow, served directly by several airlines from Western Europe and United States. Those arriving at Warsaw airport can reach Cracow in three hours by very convenient inter- city (IC) trains. The fast trains from Warsaw are scheduled almost every hour. The ticket prices to Cracow for the IC train are: 400 000 ze (about 20 US$) first class and 300 000 ze (about 15 US$) second class. We would advise the participants arriving via Warsaw to avoid taxis between airport and the city, because of the reported irregularities in taxi charges; in this respect Cracow taxis are fully reliable. There are two bus lines connecting the airport with the "WARSZAWA CENTRALNA" train station: the direct (fast) line "AIRPORT-CITY" (yellow, the cost of ticket, which can be purchased from the driver, is about 20 000 ze, approximately 1 US$), and a normal (slow) city line No. 175 (the ticket have to be bought in the KIOSK at the airport, cost about 5 000 ze). The final stop is "WARSZAWA CENTRALNA" or "LOT BUILDING". The ticket offices are at the main hall ("HALA GLOWNA") of the station, connected with the bus stop via an underground tunnel. CORRESPONDENCE All correspondence should be directed to the Symposium Secretaries: Doc. Dr. Hab. Ewa Broclawik, Dr. Janusz Mrozek, and Dr. Teresa Zyczkowska K. Guminski Department of Theoretical Chemistry Jagiellonian University R. Ingardena 3 30-060 Cracow Poland tel: (048)-12-33-63-77 ext 212 fax: (048)-12-34-05-15 email: dft@trurl.ch.uj.edu.pl =================================== Satelite Symposium of 8th International Congress of Quantum Chemistry THIRTY YEARS OF DENSITY FUNCTIONAL THEORY: CONCEPTS AND APPLICATIONS. CRACOW, POLAND JUNE 13-16, 1994 REGISTRATION FORM - return before April 15th SURNAME..................................... FIRST NAME....................... COUNTRY............................................. AFFILIATION................................................................... THELEPHONE....................... FAX..................................... EMAIL......................................................................... NAMES OF ACOMPANYING PERSONS................................................. ............................................................................. I plan to present a poster entitled: ............................................................................. ............................................................................. 1. FEES AND DEPOSITS A. REGISTRATION FEES a) IF PAID BEFORE APRIL 15TH, 1994 senior participant (US$ 250) = US$ ................. student (US$ 100) = US$ ................. accompanying person(s) x US$ 50 = US$ ................. b) IF PAID AFTER APRIL 15TH, 1994 senior participant (US$ 300) = US$ ................. student (US$ 125) = US$ ................. accompanying person(s) x US$ 50 = US$ ................. HOTEL DEPOSIT US$ 40 per person) = US$ ................. TOTAL = US$ ................. 2. PAYMENT BY: a) bank transfer b) at the conference desk 3. ARRIVAL TO POLAND (please underline your choice) a)airplane to Warsaw b)airplane to Cracow c)train d) other ............................................................. 4. ACCOMMODATION I would like to book the place in: (please underline your choice) a) "CRACOVIA" hotel b) lower priced accommodation if booking room for more than one person please write the number of reservations for particular days in the boxes below, reservations for a single person indicate with one (1) or any mark 12/13 13/14 14/15 15/16 16/17 17/18 JUNE [ ] [ ] [ ] [ ] [ ] [ ] I would like to book the place in: (please underline your choice) single room double room I would like to share a room with: ...................................................... 5. TRANSPORTATION FROM CRACOW TO PRAGUE, COACH, 30$ per person (please underline your choice, if going to take a bus) a) June 17th, Friday b) June 18th, Saturday 6. OTHER INFORMATIONS ............................................................................. ............................................................................. ..................... ...................... date signature [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.06.14 Computer-Enhanced Analytical Spectroscopy Date: Jun. 14 - 18 1994 FINAL ANNOUNCEMENT AND PROGRAM: Fifth Symposium on Computer-Enhanced Analytical Spectroscopy June 14-18, 1994 Snowbird, Salt Lake City, Utah GENERAL lNFORMATION The 5th Symposium on Computer-Enhanced Analytical Spectroscopy (CEAS 94) will be held June 14-18, 1994 at Snowbird, near Salt Lake City, Utah. The symposium will focus on the combination of computer-assisted methodologies and spectroscopy. The four previous symposia were held in June 1986, June 1988, June 1990, and June 1992. Each attracted an outstanding group of speakers and participants, and each resulted in a book published by Plenum Scientific Publishing Company. Purpose. The purpose of this symposium is to bring together experts in analytical spectroscopy and chemometrics to exchange information and to stimulate discussion and cooperation. Topics of Interest. Theory and practice of multivariate analysis relevant to the field of analytical spectroscopy (IR, MS, NMR, UV-Vis, NIR, etc.) including: Optimization and exploratory data analysis Spectral interpretation and library searching Visualization of higher dimensional data and nonlinear mapping Cluster and classification analysis of multivariate data Numerical extraction of mulicomponent spectra Integration of spectral data from different spectroscopic sources Optimization and process control involving spectroscopic methods Numerical modeling of spectral information Automated spectral interpretation, expert systems Multicomponent analysis Spectral enhancement and deconvolution Factor and discriminant analysis Organizing Committee Steven D. Brown, Chairman, University of Delaware Peter C. Jurs, Penn State University Joel M. Harris, University of Utah Format. The number of participants is expected to be about 70, The symposium will last for three days, starting on Wednesday morning and finishing Friday evening. The overall format will be similar to that of Gordon Research Conferences with morning and evening sessions with just two speakers in each session, leaving ample time for discussions. The afternoons will be left free for recreational activities and informal discussions. There is still space available for new registrants at present. Posters. Contributed papers will be accepted as posters. To present a poster, fill in the title on the registration form and supply an abstract on a separate sheet. We encourage participants to provide demonstrations of their software. Posters may be given on software. Commercial software vendors should contact the conference chair concerning demonstration of their software. Registration and Meals. The registration and meal package fee for the symposium will be US$400. This fee includes all meals for the three days (Wednesday, Thursday, Friday, coffee breaks, the symposium banquet (a Western BBQ buffet), and a tram excursion to Hidden Peak Summit. Also included will be a copy of the Plenum Scientific Publishing Company hardbound book containing the symposium proceedings. The fee for students, spouses and accompanying persons will be US$330, which includes everything listed above except the book. Please fill out the registration form as soon as possible and fax it, e-mail it or mail it as soon as possible to: Dr. Steven D. Brown, Department of Chemistry and Biochemistry, University of Delaware, Newark, DE 19716. The fax number is (302) 831-6861, and the e-mail address is sdb@brahms.udel.edu Location. The symposium will be held at the Snowbird resort, located high in the Wasatch Mountains 15 miles outside of Salt Lake City Utah. The lodgings and meeting rooms are located in adjacent buildings. There are specialty shops and boutiques, a convenience store, a pharmacy, and a package liquor and wine store. The Snowbird Resort also has many restaurants, lounges, etc. Accommodations. Participants will deal directly with Snowbird Central Reservations for their accommodations. The conference will use the Lodge at Snowbird and The Inn. Amenities include a heated pool, saunas and laundry facilities. The discounted group rate for CEAS is $61 per night [plus 9-1/4% Utah State tax) for bedrooms accommodating 1-4 persons. Larger accommodations are available as well, if needed. Make your own reservations with Snowbird Central Reservations by telephoning 1-(800) 453-3000, or (+1 801) 742-2222 if outside the USA. Reservations can also be made by mail to: Snowbird Corporation Central Reservations, Snowbird, Utah 84092. A deposit of one night's lodging is required. The Central Reservations FAX number is (801) 742-3300. The reservations should be made before May 16, 30 days prior to the conference, but it may be possible to reserve later, on a space-available basis. Transportation. Participants are responsible for their own travel arrangements to Salt Lake City. Canyon Transportation provides limousine service from between the airport and Snowbird. Current cost is $15 per person, one-way, based on a 2 person minimum. Reservations can be made by telephoning 1-(800) 255-1841, or (+1 801) 255-1841 from outside the USA. CEAS-94 Scientific Program. ************************************************************ Wednesday, June 15th Morning Session 8:45 -9:00 Welcoming Remarks, Steven Brown 9:00-10:00 New Tools and Directions in Spectrochemical Analysis -1994. M. Bonner Denton, Department of Chemistry, University of Arizona, Tucson, AZ 85721 10:00-10:15 Discussion 10:15-10:45 Coffee Break 10:45-11:45 Advanced Automation for Ion Trap Mass Spectrometry - New Opportunities for Real-Time, Autonomous Analysis. P.T. Palmer, C.M. Wong, J.D. Salmonson, NASA Ames Research Center, Moffett Field, CA 94035, R.A. Yost, T.P. Griffin, Department of Chemistry, University of Florida, Gainesville, FL 32611, and N.A. Yates, Department of Chemistry, University of Virginia, Charlottesville, VA 22901. 11:45-12:00 Discussion Evening Session 7:00-8:00 Detection of Single Fluorescent Molecules in Flowing Sample Streams. Peter M. Goodwin, Ming Wu, W. Patrick Ambrose, and Richard A. Keller, Chemical Science and Technology Division, Los Alamos National Laboratory, Los Alamos, NM 87545 8:00-8:15 Discussion 8:15-8:30 Break 8:30-9:30 Analysis of Time-Resolved Raman Data to Resolve Component Spectra from Photoinitiated Reactions. J. C. Fister and J. M. Harris, Department of Chemistry, University of Utah, Salt Lake City, UT 84112. 9:30-9:45 Discussion Thursday, June 16th Morning Session 9:00-10:00 Computer-Controlled Step-Scanning FT-lR Spectrometer for the Investigation Of Modulated Processes. Peter R. Griffiths and Christopher J. Manning, Department of Chemistry, University of Idaho, Moscow, ID 83844-2343. 10:00-10:15 Discussion 10:15-10:45 Coffee Break 10:45-11:45 Parallel Digital Filters for Ordered Spectral Data Sets. Peter D. Wentzell, Trace Analysis Research Centre, Department of Chemistry, Dalhousie University, Halifax, NS, Canada B3H 4J3 11:45-12:00 Discussion Evening Session 7:00-8:00 Multivariate Standardization of Process Analytical Instrumentation. Bruce R. Kowalski, Department of Chemistry BG-10, University of Washington, Seattle, WA 98195. 8:00-8:15 Discussion 8:15-8:30 Break 8:30-9:45 Poster Session Friday, June 17th Morning Session 9:00-10:00 A Method for Extracting Patterns from Pyrolysis Mass Spectra. Michael L. Mavrovouniotis, Department of Chemical Engineering, Technological Institute, 2145 Sheridan Road, Northwestern University, Evanston, IL 60208-3120, Alice M. Harper and Agustin I. Ifarraguerri, Edgewood Research, Development, and Engineering Center Chemical and Biological Defense Command, SCBRD-RTM, Aberdeen Proving Ground, MD 21010-5423. 10:00-10:15 Discussion 10:15-10:45 Coffee Break 10:45-11:45 Applications of Multivariate Analysis of Pyrolysis Mass Spectrometric Data to Medical Microbiology. Roger Freeman and Penny R.Sisson, Regional Public Health Laboratory, General Hospital, Westgate Road, Newcastle upon Tyne NE4 6BE, UK. 11:45-12:00 Discussion Evening Session 7:00-8:00 Some Remarks on the Training and Application of Artificial Neural Networks in Calibration and Classification. Thomas B. Blank and Steven D. Brown, Department of Chemistry and Biochemistry, University of Delaware, Newark, DE 19716. 8:00-8:15 Discussion ************************************************************ Contributed Posters. The Conference organizers will continue to accept contributed posters for the 1994 conference until May 15th. Those wishing to present a contributed poster at the CEAS-94 conference should follow the format used on standard American Chemical Society abstract forms. All correspondence should go to Prof. Steven Brown, the 1994 Conference Chair, at: Professor Steven D. Brown University of Delaware Department of Chemistry and Biochemistry Newark, Delaware 19716 sdb@brahms.udel.edu (Internet) (302) 831-6861 (voice) (302) 831-6861 or 6335 (faxes) ********************** cut here ***************************** FINAL REGISTRATION FORM (Complete this ONLY if you have not pre-registered by sending a form earlier!) Name: ___________________________________________________ Address: _________________________________________________ _________________________________________________________ _________________________________________________________ Telephone: ________________ E-mail: _________________________ Telefax: __________________ Poster Title (if appropriate): ___________________________________ _________________________________________________________ _________________________________________________________ ************* REGISTRATION FEES *********************** Remit payment by check drawn on a US bank to CEAS-94, and send to Program Chair by May 15, 1994 Participant US$400 _________ Student US$330 _________ Spouse US$330 _________ TOTAL ENCLOSED _________ [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.06.15 Molecular Modeling in Genetic and Protein Engineering Date: Jun. 15 - 18 1994 Molecular Modeling in Genetic and Protein Engineering Sapron, Hungary, Contact: G. Naray-Szabo, Hungarian Chemical Society, H-1027 Budapest II, Fo u. 68, Hungary (ph. 36-1-201-6883, FAX: 36-1-156-1215) E-mail: ETHE003@RUSUS.BKE.HU [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.06.20 1st Panamerican School on Materials Date: Jun. 20, - Jul. 15, 1994 The Materials Research Institute of the National University of Mexico (UNAM) is organizing, sponsored by the Oraganization of American States, the First Panamerican School on Materials, which will take place in Mexico City from June the 20th to July the 15th. There will be short courses in five areas: metals, ceramics, polymers, composites and semiconductors. It is aimed to graduate students who are nationals of any of the OAS countries. For more information contact Dr. Juan Manuel Mendez jmendez@redvax1.dgsca.unam.mx [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.06.19 8th International Congress of Quantum Chemistry Date: Jun. 19 - 23 1994 8th International Congress of Quantum Chemistry Prague Czech Republic June 19 - 23, 1994 Organized by Heyrovsky Institute Academy of Sciences of the Czech Republic under the auspicies of the International Academy of Quantum Molecular Sciences E-MAIL VERSION OF THE SECOND (LAST) ANNOUNCEMENT (For registration ask the organizing comittee for sending the SECOND ANNOUNCEMENT & BOOKING FORM) 1. SPONSORS We thank the following organizations for sponsorship of the Congress: HITACHI Ltd., Nagoya CONVEX Computer GmbH, Kronberg SCHERING AG, Berlin The following organizations promissed to sponsor the Congress: CRAY Research GmbH, Munich Silicon Graphics Computer Systems GmbH - Opencae Ltd., Prague Technical University, Berlin 2. ORGANIZING COMMITTEE Vladimira Bergerova Petr Carsky Jiri Fiser Zdenek Havlas Pavel Hobza Vojtech Hrouda Pavel Jungwirth Ivana Paidarova Rudolf Polak Vladimir Spirko Jaroslav Vacek Jan Vojtik Jiri Vondrasek Rudolf Zahradnik (chairman) 3. CORRESPONDENCE All correspondence concerning the Congress and requests for the booking form should be addressed to: Professor Rudolf Zahradnik J. Heyrovsky Institute of Physical Chemistry Academy of Sciences of the Czech Republic Dolejskova 3 182 23 Prague 8 Czech Republic Tel.: ++42-2-66052011 Fax.: ++42-2-8584569 E-mail: ICQC@CSPGAS11.BITNET 4. CONFERENCE SITE AND DATE The Congress will be held on June 19-23, 1994 in the Municipal Convention Centre (Palac kultury) in Prague. 5. REGISTRATION AND DEADLINE DATES The deadline date for registration is March 15, 1994, advanced registration deadline is January 15, 1994. For detail see booking form. 6. HOTEL INFORMATION A sufficient number of rooms has been reserved at hotels and hostels in Prague. Reservation should be made by completing and returning the booking form indicating the name of the hotel and the number of rooms desired. For details see the booking form. 7. ACCOMPANYING PERSON'S PROGRAM Persons registered as accompanying members may apply for this program. For application please fill in the booking form. 8. SATELLITE MEETINGS Five satellite meetings will be held: a) Thirty years of density functional theory: concepts and applications June 13-16, 1994, Cracow, Poland Correspondence: R. F. Nalewajski K. Guminski Department of Theoretical Chemistry Jagellonian University R. Ingardena 3 30-060 Cracow Poland tel: (0-48)-12-336-377 ext. 212 fax: (0-48)-12-340-515 e-mail: Nalewajs@Trurl.ch.uj.edu.pl b) Molecular modelling in genetics and protein engeneering June 15-18, 1994, Sopron, Hungary Correspondence: G. Naray-Szabo Hungarian Chemical Society H-1027 Budapest, Fo utca 68 Hungary Phone/fax: (36-1)-201-8056 E-mail: ETHE003@URSUS.BKE.HU c) Quantum chemical aspects of heterogenous catalysis June 26-28, 1994, Berlin, Germany Correspondence: Joachim Sauer Max-Plank-Gesellschaft Arbeitsgruppe Quantenchemie an der Humboldt-Universitat Jagerstrassse 10/11 D-10117 Berlin Germany tel: (+49) 30 6392 3960 fax: (+49) 30 6392 3968 e-mail: js@uranos.zipc.wtza-berlin.de Klaus Hermann Abteilung Theorie des Fritz-Haber-Institute der MPG Faradayweg 4-6 D-14195 Berlin 33 tel: (+49) 30 830 5526 fax: (+49) 30 830 5531 e-mail: hermann@handel.rz-berlin.mpg.de d) Electron correlation in atoms and molecules: new methods and applications June 15-18, 1994, Bratislava, Slovak Republic Correspondence: M. Urban Department of Physical Chemistry Faculty of Science Mlynska dolina 842 15 Bratislava Slovak Republic tel: (00427) 720 925, or 720 003 I. Hubac Department of Biophysics and Chemical Physics Faculty of Mathematics and Physics Comenius University Mlynska dolina F1 842 15 Bratislava Slovak Republic tel: (00427) 728 100 fax: (00427) 729 064 e-mail: SATMEET@DEVIN.FNS.UN IBA.CS HUBAC@MFF.UNIBA.CS e) Computational methods for large molecular systems June 23-26th 1994, Wroclaw, Poland Correspondence: W.A. Sokalski Institute of Physical and Theoretical Chemistry I-30 Wyb. Wyspianskiego 27 50-370 Wroclaw Poland e-mail: COMPCHEM@PLWRTU11 9) PLENARY LECTURES J. Jortner (Tel Aviv, Israel) The world of Dynamics. Isolated Molecules, Clusters, Condensed Phases and Biomolecules J.M. Lehn (Strasbourg, France) Perspectives in Supramolecular Chemistry: Towards molecular information processing, molecular devices and self- organizations D.R. Herschbach (Cambridge, USA) Dimensional scaling and renormalisation 10) INVITED LECTURERS R. Ahlrichs (Karlsruhe, Germany) Computation of properties of large molecules J.M. Andre (Namur, Belgium) Present Status of the Calculation of Polymer Electronic Properties R.J. Bartlett (Gainesville, USA) Coupled Cluster Theory as a Unified Approach to Molecular Structure and Spectra M.V. Basilevsky (Moscow, Russia) The Multiconfigurational Theory of Charge Transfer Reactions in Polar Solvents H.J.C. Berendsen (Groningen, The Netherlands) Quantumm Dynamics in a Classical Enviroment J.A. Beswick (Orsay, France) Caging and Nonadiabatic Transitions in Van der Waals Complexes H. Bock (Frankfurt, Germany) What does the preparative chemist profit from looking at molecular states? More, presumably, than he imagines... V. Bonacic-Koutecky (Berlin, Germany) Electronic and Dynamical Aspects of Metal Clusters P. Botschwina (Gottingen, Germany) Ab initio Calculations as Complementary Tool in High- Resolution Spectroscopy J.M. Bowman (Atlanta, USA) Quantum Calculations of Mode Specificity in Atom-Polyatomic Reactions J. Burdett (Chicago, USA) The Electronic Structure of High-Temperature Superconductors: A Magic Electronic State E.A. Carter (Los Angeles, USA) Ab-initio derived reaction dynamics and kinetics on silicon surfaces A.W. Castleman, Jr. (University Park, USA) Met-Cars: The Formation, Properties and Reactivity of a New Class of Molecular Clusters A. Dedieu (Strasbourg, France) Reaction Mediated by Palladium Complexex: Theoretical Investigation A. E. DePristo (Ames, USA) Energetics and Dynamics of Metal Film Growth on Metal Surfaces D.E. Ellis (Evanston, USA) Embedded Cluster Density Functional Approach to Solids and Large Molecules R. A. Friesner (New York, USA) Relativistic many-body calculations on atoms R.B. Gerber (Irvine, USA) Atom Scattering Studies of Structurally Disordered Surfaces M.P. Gould (St. Lucia, Australia) The Spin-Dependent Unitary Group Approach in Quantum Chemistry E.R. Grant (West Lafayette, USA) High resolution photoionozation spectroscopy: Cation structure and near-threshold intramolecular relaxation dynamics J. Haber (Cracow, Poland) Understanding the mechanism of catalytic oxidation of hydrocarbons quantum chemistry contribution" A.J. Heeger (Santa Barbara, USA) Conducting Polymers: New Materials for Quantum Chemistry and New Materials for Technology B. Hess (Bonn, Germany) Two-component relativistic calculations on molecules including electron correlation effects B. Jeziorski (Warsaw, Poland) Coupled-Clusters of Distinguishable Particles. Theory and Applications to Intermolecular Potentials K.D. Jordan (Pittsburgh, USA) Characterization of Temporary Anions O. Kahn (Orsay, France) Intermolecular interactions and hysteresis in molecular assemblies; towar molecular information processing V. Kaldor (Tel Aviv, Israel) Fock-Space Coupled Cluster: Relativistic and Nonrelativistic M. Karplus (Cambridge, USA) Simulations of Proteins: Temperature Echoes & Protein folding S. Kato (Kyoto, Japan) Potential Surfaces and Dynamics of Chemical Reactions in Solutions K. Klier (Betlehem, USA) Surface States by Photolelectroni Diffraction: The Pd/O/CH4/Cl System A. Komornicki (Mountain View, USA) Molecular gradiets and Hessians implemented in Density Functional Theory J.-M. Launay ( Meudon, France) (title not delivered) R. Lavery (Paris, France) Using Internal Coordinates to Model Biopolymers T.J. Lee (Moffet Field, USA) Application of Coupled-Cluster Methods to the Prediction and Interpretation of the Spectra of Molecules of Interest in Atmospheric Chemistry S. Leutwyler (Bern, Switzerland) Quantum and Classical Dynamics, and Spectroscopy of Rare-Gas Solvent Clusters J.C. Light (Chicago, USA) Discrete Representations for Reactive Scattering and Resonances I. Lindgren (Goeteborg, Sweden) Relativistic many-body calculations on atoms J. Manz (Berlin, Germany) Quantum dynamical model simulations in femtosecond chemistry (with video demonstrations) chemical reactions and dynamics" K. Morokuma (Okazaki, Japan) Ab initio Molecular Orbital Studies of Catalytic Reactions J. Morgan (Delaware, USA) Hund's Rules, The Alternating Rule, and Symmetry Holes S. Nagase (Yokohama, Japan) Polyhedral Compounds Containing the heavier Atoms H. Nakatsuji (Kyoto, Japan) Exponentially Generated Wave Functions for Ground, Excited, Ionized, and Anion States of Molecules J. Oddershede (Odense, Denmark) Relativistic Corrections to NMR spin-spin Coupling Constants W.K. Olson (Rutgers, USA) Computational Studies of Long DNA Chains M. Parrinello (Zurich, Switzerland) Ab-initio Molecular Dynamics Simulation of Water and Aqueous Solutions L. Pavesi (Povo, Italy) H States in GaAs and AlAs J.P. Perdew (New Orleans, USA) Short-Range , Antiparallel-Spin Correlation in Density Functional Theory P. Pulay (Fayetteville, USA) The Calculation of NMR Chemical Shieldings in Large Molecules P. Pyykkoe (Helsinki, Finland) Relativistic Effects in the Structural Chemistry of Gold and Uranium W. Reihnhardt (Seattle, USA) Exploiting the Analyticity of Schrodinger Operators J. Rice (Almaden, USA) Towards the uderstanding of new materials for non-linear optics D. Salahub (Montreal, Canada) Using density functional theory and other tools to model complex systems and processes J. Sauer (Berlin, Germany) Ab initio studies of acidic sites and elementary steps in zeolite catalysis: Potential and limits of molecular models R.J. Saykally (Berkeley, USA) Far Infrared Laser VRT Spectra of Clusters: A Direct Route to Intermolecular Potentials E.W. Schlag (Garching, Germany) Hole Burning Spectroscopy and Structures of the Benzene-Benzene and Other Complexes P. Schuster (Jena, Germany) How to Search for RNA Structures K. Schwarz (Vienna, Austria) What We Have Learned from Solids for Calculations of Molecules H. Schwarz (Berlin, Germany) Theory and Experiment in Concert: Gas-Phase Generation of Exclusive Molecules of Interstellar Importance W.H.E. Schwartz (Siegen, Germany) Relativistic Effects on Chemical Bonding. Analysis of Perturbational and Density Functional Approaches P. Schwerdtfeger (Auckland, New Zealand) Relativistic effects in molecular properties P. Siegbahn (Stockholm, Sweden) Theoretical Approach to Catalytic Reactions Involving Transition Metals H. J. Silverstone (Baltimore, USA) Quantum chemistry in infinite expansion O. Tapia (Uppsala, Sweden) Ab initio Quantum Chemically Calculated Transition Structures of Minimal Reactive Model Systems and the Sources of Enzyme Catalysis: the Role on Enzyme Structure and Solvent Effects D.G. Truhlar (Minneapolis, USA) Studies of Quantum Mechanical Reaction Dynamics J.C. Tully (Holmdel, USA) Chemistry at Metal Surfaces: Molecular Dynamics with Electronic Transitions A. van der Avoird (Nijmegen, The Netherlands) Intermolecular Potentials, Quantum Dynamics, and the Confrontation with State-to-State Measurements F.B. van Duijneveldt (Utrecht, The Netherlands) Ab initio interaction potentials.The quest for accuracy. H.-G. von Schnering (Stuttgart, Germany) How solid state chemists distribute electrons E.J. Weniger (Regensburg, Germany) Nonlinear sequence transformations - A computational tool for quantum mechanical and quantum chemical calculations D.R. Yarkony (Baltimore, USA) Characterization of Surfaces of Intersection in Polyatomic Systems: Methods and Applications [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.06.21 Medicinal chemistry Symposium in Utah Date: Jun. 21 - 25, 1994 The 24th MCS will take place in Salt Lake City, 21 - 25 June. It will be held at the Little America Hotel and Towers in downtown Salt Lake. Registration is open until 1 June, cost is US$ 300 after 1 April. You can get info from the MedChem Dept at UUtah: voice (801)581-7063 FAX (801) 581- 7087. Hope to see you there. Looks like an interesting program. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.06.25 COMPUTATIONAL METHODS FOR LARGE MOLECULAR SYSTEMS Date: Jun. 25 - 26, 1994 WORKSHOP ON COMPUTATIONAL METHODS FOR LARGE MOLECULAR SYSTEMS Wroclaw, June 25-26, 1994 part of the 3-rd conference "COMPUTERS IN CHEMISTRY" and Satellite Symposium of 8th International Congress of Quantum Chemistry (possible microbus transportation from Prague to Wroclaw on June 24, 1994) This workshop organized in collaboration with National Institute of Standards and Technology and Center for Advanced Research in Biotechnology in Gaithersburg, MD, USA is devoted to review recent progress in development of quantum chemical methods for modelling large molecular systems. Many chemical processes important for biotechnology or materials science can not be modelled now at molecular level due to the extensive size of molecular systems involved or unsufficient precision of contemporary computational methods. Therefore development of new methods and techniques extending existing boundaries for modeling may open new avenues for rational design of new biocatalysts and new materials with desired properties. Bringing together several leading scientists having important contributions in this field should open the possibility to initiate or expand ongoing collaborations, create future joint projects including academic and commercial sector and introduce graduate students into this rapidly growing field. Planned lectures will cover among others following topics: model potentials and reaction fields, applications of local density functionals in modelling chemical reactions, direct SCF, MP2 methods, molecular frozen fragment approach, treatment of relativistic effects, multicenter multipole expansions, design of optimal catalysts, modeling protein folding etc. Refereed contributions will be published in special issue of international journal COMPUTERS & CHEMISTRY. Preliminary registration form: [ ] I wish to receive the Second Circular [ ] I intend to attend the entire Conference (June 23-26, 1994) [ ] I intend to attend the workshop only (June 25-26, 1994) [ ] I wish to present an oral contribution [ ] I wish to present a poster [ ] I wish to demonstrate a program name of the hardware/software platform......................... [ ] I plan to submit a manuscript for publication in Computers & Chemistry Tentative Title of the Contribution: .................................................................. .................................................................. .................................................................. First name..................... Last Name ..................... Title.......................... Institution............................................... .................................................................. Postal address for correspondence ................................................................. .................................................................. Electronic mail: FAX Telephone Date Please respond until November 30, 1993 to : COMPUTERS IN CHEMISTRY W. Andrzej Sokalski - Conference Secretary Wroclaw Technical University I-30, room 314 A-3 Wyb. Wyspianskiego 27, 50-370 WROCLAW, POLAND e-mail: COMPCHEM@PLWRTU11.BITNET FAX (+48)-(71)-223664 tel. (+48)-(71)-202894, 202457 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.06.26 SYMPOSIUM ON SURFACTANTS IN SOLUTION Date: Jun. 26 - 30, 1994 10th INTERNATIONAL SYMPOSIUM ON SURFACTANTS IN SOLUTION SIS 10 94 CARACAS - VENEZUELA JUNE 26-30, 1.994 SPONSORED BY: INTEVEP, S.A. THE RESEARCH AND TECHNOLOGICAL SUPPORT CENTER OF PETROLEOS DE VENEZUELA THEME: Intevep, S.A., the Research and Techonological Support Center of Petroleos de Venezuela will host the 10th International Symposium on Surfactants in Solution (SIS) to be held in Caracas - Venezuela during June 26-30, 1994. The event dates back to 1976 when it was realized for the first time in Albany, New York. The symposium has been organized every two years in different locations around the world such as Knoxville (1978), Postdam (1980), Lund (1982), Bordeaux (1984), New Delhi (1986), Ottawa (1988), Gainesville (1990) and Varna (1992). The meeting will cover a wide range of aspects dealing with the behavior of surfactants in solution related to four main topics: Interfaces, Surfactant Association, Thin Liquid Films and Dispersions and emulsions. The Major concern of the Symposium is to exchange the knowledge acquired in these fields between scientists of the international community as well as to provide an update of the most recent information released in the related areas. The program involves plenary lectures, invited overviews and original research contributions and is oriented towards both theoretical and applied aspects of surfactants in solution. Poster sessions and exhibitions from a number of companies that manufacture tensoactive materials and apparatuses used in surface and colloid research will take place during the event. MAIN TOPICS A. Interfaces (1) Monolayers and Langmuir-Blodgett Layers; (2) Adsorption; (3) Polymeric and Polyelectrolyte Surfactants; (4) Capillary Phenomena and Surface Tension Measurements; (5) Interfacial Rheology. B. Surfactant Association (1) Kinetics of Micellization; (2) Thermodynamics of Micellization; (3) Liquid Crystals; (4) Micellar Catalysis; (5) Emulsion Polymerization; (6) Microemulsions;(7)Vesicles;(8) Solubilization; (9) Surfactants in Enhanced Oil Recovery. C. Thin Liquid Films (1) Interaction Forces and Statistical Mechanics; (2) Thermodynamics; (3) Hydrodynamic Stability of Thin Films and Interfaces; (4) Surfactants in Wetting; (5) Bilayer Lipid Membranes and biomembranes. D. Dispersions and Emulsions (1) Foam Properties and Stability; (2) Emulsion Properties and Stability; (3) Bulk Rheology of Dispersions; (4) Interaction between submicron particles; (5) Flocculation and Coalescence. MAJOR SYMPOSIUM TOPICS Surfactant Applications 1) Emulsions in the Oil Industry 12) Mineral Processing 2) Enhanced Oil Recovery 13) Analytical Chemistry 3) Food Surfactants 14) Detergency 4) Biomedical Applications 15) Agriculture 5) Pharmaceuticals and Cosmetics 16) Enviromental Aspects 6) Microelectronics and Printing 17) Biodegradation 7) Paper 18) Separation Processes 8) Textile 19) Liquid Membranes 9) Photography 20) Drug Delivery 10) Biotechnology 21) Pigments 11) Lubrication 22) Slurries PLENARY LECTURERS PROF. JACOB ISRAELACHVILI UNIVERSIDAD OF CALIFORNIA SANTA BARBARA - USA PROF. B. LINDMAN UNIVERSITY OF LUND, SWEDEN Dr. HERCILIO RIVAS INTEVEP, S.A. - VENEZUELA PROF. DARSH WASAM ILLINOIS INSTITUTE OF TECHNOLOGY - USA. INVITED LECTURERS Dr. S. Acevedo Prof. D. Joseph Universidad Central,Venezuela University of Minnesota, USA Prof. D. Blankschtein Prof. E. Lissi Massachusetts Institute Universidad de Chile, Chile of Technology, USA Prof. F.N. Carnahan Prof. S. Matsumoto Rice University, USA University of Osaka, Japan Dr. A.K. Chattopadhyay Prof. C. Miller ICI Explosives, Canada Rice University, U.S.A. Prof. D.K. Chattoraj Prof. Jorge E. Puig Jadavpur University, India Universidad de Guadalajara Mexico Prof. E. Chibowski Marie-Curie-Sklodowska Prof. A.I. Rusanov University, Poland University of St. Petersburgh Russia Dr. J.M. Di Meglio College de France, France Prof. J.L. Salager Prof. K. Esumi Universidad de los Andes Science University of Tokio Venezuela Japan Prof. J. Sanchez Leal Prof. S.E. Friberg Consejo Superior de Clarkson University, USA Investigaciones Cientificas Espana Prof. L.M. Gan University of Singapore Prof. D.O. Shah Singapore University of Florida, USA Prof. N. Garti Prof. P. Somasundaran The Hebrew University of Columbia University, USA Jerusalem, Israel Dr. Th. F. Tadros Dr. G. Gonzalez Zeneca Agrochemicals Petrobras, Brazil U.K. Prof. L. Ionescu Prof. D. Vollhardt Universidad de Rio Grande Max Planck Institute, Germany do Sul, Brazil Prof. W.H. Wade Prof. Ivan Ivanov The University of Texas at University of Sofia, Austin, USA Bulgaria Prof. B. Widom Cornell University, USA 10th SIS OFFICERS A.E. Cardenas H. Rivas Coordinator Co-Chairman Intevep, S.A. Intevep, S.A. Phone (58) 32307452 P.O. Box 76343, Caracas Fax (58) 32307632-7818 1070-A, Venezuela e-mail: EPPR3123@INTOP1.INTEVEP. Phone (58) 32306123 PDV.COM e-mail: GTE1@INTOP1.INTEVEP. Fax (58) 32307632-32307818 PDV.COM. K.L. Mittal General Chairman 92 Saddle Ridge Dr. S. Rossi Hopewell Junction, N.Y. 12533 USA Secretary Phone (914) 7425747 Intevep, S.A. Home (914) 2261393 Phone (58) 32307030 Fax (914) 7425594 e-mail: EPPR3117@INTOP1. INTEVEP.PDV.COM. L. Quintero Scientific Coordinator Intevep, S.A. Phone (58) 32306661 Fax (58) 32307818 e-mail: EPPR3123@INTOP1 INTEVEP.PDV.COM DEADLINES The deadlines for the advance-registration and hotel reservation form, notice of acceptance and the extended abstracts: - Receipt of advance-registration form: February 15, 1994 - Receipt of extended abstracts: February 15, 1994 - Notice of acceptance: March 31, 1994 REGISTRATION FEE The registration fee for the conference is US$ 375. The fee includes Airport-Caracas Hilton Hotel transfer, welcoming reception, coffee/tea and pastries, lunches, visit to Intevep headquarters, the conference banquet and one volume of abstracts. Full time students can register at a special rate of US$ 100. For accompanying persons the registration fee is US$ 150 which includes cofee/tea and pastries, lunches, visit to Intevep headquarters, an invitation to the welcoming reception and to the conference banquet. CALL FOR PAPERS Persons who intend to submit a paper or to participate in the Conference are requested to return the pre-registration form before February 15, 1994. Paper selection will be based on extended abstracts of one page including figures and references. The abstracts should state clearly the purpose, methods and results of the work. Abstracts should be submitted before February 15. WORKING LANGUAGE English is the official language of the Conference. All printed material, presentations and discussions will be in English. ADDITIONAL INFORMATION Short Course of Surfactants A short course on surfactants will be given by Dr. Tharwat F. Tadros a Senior Research Associate of Zeneca, former ICI - Agrochemicals, United Kingdom. The course will be held on Friday, July 1, 1.994, from 8:00-11:45 am and 2:00-5:00 pm, and the topics to be presented are: - Physical chemistry of surfactant solutions Properties, micellization and solubility-temperature relationship. - Concentrated surfactant systems and liquid crystaline structures. - Phase diagram of surfactants - investigations using microscopy, rheology and other techniques. - Surfactants as Dispersants - Application of surfactants in the preparation of suspensions and emulsions and their influence on stability. - Surfactants and microemulsions - Packing, concepts and formulation of microemulsions. The cost of the course is US$ 125 and will include material of the discussed topics. Those interested in attending should fill out the corresponding space on the Advance-Registration form, since there is limited space available for the course. REGISTRATION Participants who have already pre-registered and those who wish to register can send the answer via fax or the e-mail given above. Please print your complete name, proposed title of your presentation, name of company or institute, complete mailing address, telephone number, e-mail (and facsimile number, if available), and your choice of payment options. The total cost of the registration fee must also be indicated for each participant attending the event. Those interested in attending the short course of surfactants should fill out the corresponding registration form. ADVANCED REGISTRATION FORM: Registrant's First name (forename) ____________________________________________ Last name (Family name) __________________________________________ Proposed title (if presenting paper) ______________________________ ___________________________________________________________________ ___________________________________________________________________ ___________________________________________________________________ Company or Institute ____________________________________________ ___________________________________________________________________ P.O. Box or Street Address _______________________________________ State ________________________ Zip/Code _________________ City ________________________ Country _________________________ Fax ______________________ Office Telephone ____________________ E-mail_______________________ ACOMPANYING PERSONS: First Name (not attending) ______________________________________ Last name ________________________________________________________ METHODS OF PAYMENT - In US dollars (payable at location) - Master Card |_| Visa _ Card No.: ______________________ Exp. date: _____________________ - By bank transfer payable to: CHASE MANHATTAN BANK ACCOUNT N. 001-1-99445 ABA 021-000021 New York BANCO PROVINCIAL OVERSEAS N. 06-03795-Q Ref. 10th International Symposium on Surfactants in Solution Quantity Price Total Cost Registration _____________ $375 _______________ Participant _____________ $100 _______________ Student _____________ $150 _______________ Accompanying person _____________ $125 _______________ Short course Total $ ______________________ Refunds/cancellation Notification of cancellation must be received in writting by this office no later than March 31, 1994 to be eligible for refund. All refunds will be made after the meeting. Mail form and check to: Dr. A.E. Cardenas Symposium Coordinator Sur 1, PB, EPPR31, Intevep, S.A. . P.O. Box 76343, Caracas 1070-A, Venezuela Fax (58) 32307632 / (58) 32307818 Phone (58) 32307452 e-mail:EPPR3125@intop1.intevep.pdv.com All hotel reservations are held once guaranteed with a credit card number or one night's room deposit. Deadline for hotel reservation is April 30, 1.994. Mail or fax form directly to the hotel at the address bellow: HILTON INTERNATIONAL DE VENEZUELA, C.A. Apartado 6380, Caracas 1010A Venezuela, South America Phone Number (58) (02) 5034114 Fax (58) (02) 5035007 Other Optional Hotels 1. Hotel CCCT, Centro Ciudad Comercial Tamanaco Fax: (58)(02)2614122 Phone: (58)(02)9591044/9511944 Cost per night: $ 88 2. Hotel President, Avda.Valparaiso, Los Caobos (*) Fax: (58)(02)7826458 Phone: (58)(02)7088111 Cost per night: $ 98 3. Hotel Lincoln Suite: Avda.Francisco Solano (*) Fax: (58)(02)7625503 Phone: (58)(02) 7612727/7628575 Cost per night: $ 57 4. Hotel Continental Altamira: Avda.San Juan Bosco Altamira (*) Fax: (58)(02)2622163 Phone: (58)(02)2621139/2620243 Cost per night: $ 30 (*) Within walking distance to the subway station [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.06.26 Quantumchemical Aspects of Heterogeneous Catalysis Date: Jun. 26 - 28, 1994 Quantumchemical Aspects of Heterogeneous Catalysis Humboldt University, Berlin/Germany, June 26 - 28,1994 8th International Congress on Quantum Chemistry, Prague, 1994 ******************************************************************** A Post-Conference Satellite Meeting on Quantumchemical Aspects of Heterogeneous Catalysis will be held at Humboldt University, Berlin/Germany, June 26 - 28, 1994 ******************************************************************** Honorary Presidents: Gerhard Ertl (Berlin) and Hans-Georg von Schnering (Stuttgart) Organizers: Klaus Hermann and Joachim Sauer Topics: Acidic catalysts and catalysis (zeolites etc.); Metal oxides in catalytic systems; Reactions on metal surfaces and clusters; Chemisorption on metals: bonding and energies; Theoretical concepts and computational methods Further information: Prof. Joachim Sauer Max-Planck-Gesellschaft Arbeitsgruppe Quantenchemie an der Humboldt-Universitaet Jaegerstrasse 10/11 D-10117 Berlin Tel. +49-30-20192-300 FAX +49-30-20192-302 E-mail: js@uranos.zipc.wtza-berlin.de Prof. Klaus Hermann Max-Planck-Gesellschaft Abteilung Theorie des Fritz-Haber-Institutes Faradayweg 4-6 D-14195 Berlin Tel. +49-30-8305 526 FAX +49-30-8305 531 E-mail: hermann@fhi-berlin.mpg.de Invited Speaker: E.J. Baerends (Amsterdam), P.S. Bagus (San Jose), B. Bigot (Lyon), A.M. Bradshaw (Berlin), A.W. Castleman, Jr. (University Park/Pennsylvania), H.-J. Freund (Bochum), A.C. Hess (Washington), M.P. Irion (Darmstadt), H. Kobayashi (Kyoto), G.J. Kramer (Amsterdam), K. Morokuma (Atlanta), L. Pettersson (Stockholm), D.R. Salahub (Montreal), H. Schwarz (Berlin), P.E.M. Siegbahn (Stockholm), V. Staemmler (Bochum), P. Ugliengo (Torino), R.A. van Santen (Eindhoven), J.L. Whitten (Raleigh), M. Witko (Krakow), T. Ziegler (Calgary) Theoretical contributions will be supplemented by talks of experimentalists highlighting cross-links between theory and experiment. ------------------------------------------------------------------------------ Quantumchemical Aspects of Heterogeneous Catalysis Preregistration Form Please check where appropriate and return this form at your earliest convenience but ****************** not later than 30/11/1993. ************************ We encourage reply by FAX or E-mail. I plan to participate I would like to make a contribution I prefer to present a poster I prefer an oral presentation Tentative titel: Address: E-mail FAX Tel. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.06.27 Gaussian-Spartan Workshop Date: Jun. 27-30, 1994 Digital Equipment Corporation is sponsoring two introductory workshops covering the Spartan and Gaussian programs. The workshops will be conducted jointly by Wavefunction, Inc. and Gaussian, Inc. Details about the workshops are summarized below: Dates: Session 1 June 27th and 28th (Monday and Tuesday) Session 2 June 29th and 30th (Wednesday and Thursday) The two sessions cover identical content. Location: Digital US Customer Training Center Maynard, Massachusetts Course Fee: $250.00 per student Instructors: Dr. Lonnie Burke, Wavefunction, Inc. Dr. Douglas Fox, Gaussian, Inc. Dr. Michael Frisch, Gaussian, Inc. Dr. Warren Hehre, Wavefunction, Inc. Computing Resources: DEC Alpha AXP workstation running OSF/1 (one per student) The workshops will cover a variety of topics, including the following: * Overview of Electronic Structure Methods, including their theoretical background. Methods covered will include semi-empirical, Hartree-Fock, and Density Functional Theory models as well as G1 and G2 theory. * Gaussian and Spartan calculation types and prediction capabilities, including Spartan's extensive visualization features. * Practical advice for approaching chemical problems with electronic structure theory and estimating resource requirements for various types of calculations. The workshops will provide students with a large amount of hands-on experience using both programs. The course fee covers all instruction, laboratory sessions and course materials (including Gaussian's textbook Exploring Chemistry with Electronic Structure Methods). Each workshop is limited to 15 students. To register or to obtain additional information, contact the Workshop Coordinator at Gaussian, Inc.: Voice: 412-279-6700 Fax: 412-279-2118 Mail: Gaussian, Inc. Carnegie Office Park, Bldg. 6 Pittsburgh, PA 15106 Information may also be obtained via electronic mail to info@gaussian.com. However, email may NOT be used for registration. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.07.03 Gordon Conferences on Computational Chemistry. Date: Jul. 3-8 1994 >From the letter by Dr. K.N. Houk, Chariman of the Conference. (all errors are mine --- jkl). Gordon Conferences on Computational Chemistry. New Hampton School, New Hampshire. The application form appears in Feb. 12, 1994 issue of "Science". The poster session will be on Monday and Wednesday evenings. To submit a poster, send a title and one paragraph abstract to Conference Vice-Chairman, Dr. Thomas A. Halgren, Merck Research Labs, Molecular Systems Department, PO Box 2000, Rahway, NJ 07065 ---------------- from hackberry.chem.niu.edu gopher: New Hampton School, New Hampton, NH K. N. Houk, chair; T. A. Halgren, vice-chair 3-8 July Quantum Mechanics: Methods and Applications: J. McKelvey, discussion leader B. Roos, "On Ab Initio Calculations of Electronic Spectra of Molecules and Complexes." A. St.-Amant, "Modeling Enzymatic Reactions with a Combined QM/MM Scheme Based on Divide-and-Conquer Density Functional Theory." P. Pulay, "Calculations and Modeling of Correlation Energies in Localized Representation." New Methods For Drug Design: D. Boyd, discussion leader J. Blaney, "Evolution of Molecules to Fit a Binding Site of Known Structure." K. Muller, "On Solvation/Desolvation Problems in Molecular Structure Design." M. A. Murcko, "De Novo Drug Design." Empirical Force Field Development: K. Lipkowitz, discussion leader A. Rappe, "UFF2: A Force Field for Reactivity Studies Throughout the Periodic Table." C. Landis, "Valence Bond Concepts Applied to Empirical Force Field Development: The Molecular Shapes of Hypervalent, Non-hypervalent, and Transition Metal Compounds." Dynamics Methods and Reaction Rates: P. Kollman, discussion leader E. Carter, "Advances in Ab Initio Molecular Dynamics." D. Truhlar, "Quantum Mechanical Dynamics." N. Makri, "Long Time Quantum Dynamics Via Path Integral Methods." T. A. Halgren, discussion leader Biological Molecules and Macromolecular Structure: F. K. Brown, discussion leader J. Skolnick, "De Novo Simulations of Protein Folding." M. Klein, "Computer Simulation Studies of Amphiphillic Assemblies." D. Eisenberg, "3D Profiles for Assignment of Amino Acid Sequences to Protein Folds and for Assessment of Protein Models." Organic Reactivity: M. M. Francl, discussion leader W. T. Borden, "Applications of Ab Initio Calculations to the Prediction, Understanding, and Correction of Experimental Results." W. L. Jorgensen, "Solvent Effects on Organic Reactions from Computer Simulations." Massively Parallel Computing and Applications: R. Hilderbrandt, discussion leader M. Pettitt, "Solvent-Induced Structures of Biomolecules by High- Performance Computing." K. Schulten, "Simulations of Supramolecular Structures in Biology." R. A. Kendall, "Computational Chemistry Application Design for Massively Parallel Supercomputers." [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.07.09 Annual Conference of the Molecular Graphics Society Date: July 9-13, 1994 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 13TH ANNUAL CONFERENCE OF THE MOLECULAR GRAPHICS SOCIETY "MOLECULAR GRAPHICS AT THE FRONTIER" JULY 9-13, 1994 NORTHWESTERN UNIVERSITY EVANSTON, ILLINOIS ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ For those interested in molecular graphics, molecular modeling, computer graphics and/or computer art, the following conference should be of great interest. The conference organizers suggest registration as early as possible, although registration at the door will be allowed. For more info, contact mgs94@eecs.uic.edu or MGS'94 Conference PO Box 267929 Chicago, IL 60626 312 743 7246 (FAX) SATURDAY, JULY 9TH 3:00-5:00 Registration and check in 7:00-8:00 KEYNOTE ADDRESS: "What Would Help You? New Technical Possibilities for Molecular Graphics" Prof. Frederick P. Brooks University of North Carolina, Chapel Hill OPENING RECEPTION ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ SUNDAY, JULY 10th 10:00 Brunch 11:00-1:00 Session 1: PRESIDENT'S FORUM: NEW DIRECTIONS IN THE MOLECULAR MODELING INDUSTRY A panel composed of: Keith Davies, Chemical Design, Ltd. George Purvis, CAChe Group Mick Savage, Molecular Simulations Inc. David Klipstein, BIOSYM Technologies Mark Schwartz, Tripos Associates 1:00-2:00 BREAK Session 2: NEW SOFTWARE SYSTEMS AND PROGRAMMING PARADIGMS FOR MOLECULAR GRAPHICS Session Sponsor: Chemical Design, Ltd. 2:00-2:10 Chairman's introduction 2:10-3:00 "AVS as a tool for Visual Computing in Chemistry" Douglas Smith, DAS Group 3:00-3:30 "A Visual Data-Flow Environment for Macromolecular Crystallographic Computing" David L. Wild, EMBL 3:30-4:00 "Genetic Algorithm Refinement of Structures Generated by a De Novo Design Program" David E. Clark, Proteus Molecular Design, Ltd. 3:30-4:00 BREAK 4:00-4:30 "Experiences Developing a Portable User Interface" Keith Davies, Chemical Design, Ltd. 4:30-5:00 "Using a Dataflow Toolkit for Molecular Graphics" Jeremey Walton, Numerical Algorithms Group 5:00-5:30 "Interactive Molecular Docking Using Real-Time Molecular Dynamics in a Virtual Reality Environment" Paul A. Bash, Argonne National Laboratory 5:30-6:00 MGSOA BUSINESS MEETING 7:30 FILM AND VIDEO SHOW +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ MONDAY, JULY 11TH SESSION 3: GRAPHICAL REPRESENTATION IN QUANTUM CHEMISTRY 9:00-9:10 Chairman's introduction 10:00-10:30 "Simulation Analysis of the Enzyme Reaction Mechanism of Malate Dehydrogenase Using a Combined Quantum/Molecular Mechanics Method Implemented on a Massively Parallel Computer" Paul A. Bash, Argonne National Laboratory 10:30-11:00 "A Novel Fast Algorithm for Visualising the Results of Quantum Chemistry Calculations" Keith Davies, Chemical Design, Ltd. 11:00-11:15 BREAK 11:15-11:45 "Molecular Dynamics Toolchest - Software for Analysing Biomolecular Structure and Dynamics" Ganesan Ravishanker, Wesleyan University 11:45-12:15 "Molecular Population Fogs" Ryan Koehler, University of California, Santa Cruz 12:15-12:45 "An Efficient Algorithm to Compute Molecular Surfaces" Michel F. Sanner, The Scripps Research Institute 12:45-2:00 BREAK SESSION 4: VISUALIZING THE GEOMETRY AND TOPOLOGY OF MOLECULAR STRUCTURE, PROPERTIES AND INTERACTIONS Session Sponsor: Silicon Graphics, Inc. 2:00-2:10 Chairman's introduction 2:10-3:00 "A New Look at Molecular Surfaces and Volumes" Arthur J. Olson, The Scripps Research Institute 3:00-3:30 "SIMILIS: A Program for the Computation of the Local Similarity of Molecular Surfaces" Denis M. Bayada, University of Leeds 3:30-3:45 BREAK 3:45-4:15 "Beyond Atoms: Interactive Visualization of Molecular Properties" Christian Henn, M.E. Muller Institute for Microscopy 4:15-4:45 "Hydrophobic Properties in Molecular Surface Recognition" Ilya A. Vakser, Washington University 4:45-5:15 "Localisation of Complementary Zones on Molecular Surfaces for Docking Proteins" A. Badel-Chagnon, University of Paris 5:15-5:45 "Predicting Protein-Protein Interaction Using Parametric Surfaces" Bruce S. Duncan, The Scripps Research Institute Evening: CONFERENCE BANQUET +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ TUESDAY, JULY 12TH SESSION 5: COMMUNICATING, COLLABORATING AND EDUCATING VIA MOLECULAR GRAPHICS 9:00-9:10 Chairman's introduction 9:10-10:00 "The Kinemage is Mightier than the Stereo Image" David Richardson, Duke University 10:00-10:30 "Illustration of Macromolecular Size and Shape" David S. Goodsell, University of California, Los Angeles 10:30-11:00 "Molecular Tool Kit (MTK): A Graphical Tool Kit for Molecular Modeling" Raul Cachau, NCI Frederick 11:00-11:15 Coffee Break 11:15-11:45 "Visualizing Molecular Electrostatic Potentials, Electronic Densities and Related Gradients" Thomas Jackman, IBM 11:45-12:15 "MoVideo: Building Molecular Videos on PC's and Mac's" Francis T. Marchese, Pace University FREE AFTERNOON - NO SESSIONS SCHEDULED +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ WEDNESDAY, JULY 13TH SESSION 6: TOWARD THE DESIGN OF NEW MATERIALS Session Sponsor: Tripos Associates 9:00-9:10 Chairman's introduction 9:10-10:00 "Building New Materials Atom by Atom" Dr. Francois Grey, Aono Atomcraft Project, Japan 10:00-10:30 "Pseudoreceptor Modeling - A Molecular Recognition Concept for the Construction of Three-Dimensional Binding Sites" Angelo Vedani, SIAT Biographics Laboratory 10:30-11:00 "Predicting the Properties of Polymers: Correlation Between Simulation and Experiment" Brendan J. Howlin, University of Surrey 11:00-11:15 Coffee Break 11:15-11:45 "Designing Inhibitors of Thermolysin: A DISCO Validation Study" Scott DePriest, Tripos Associates 11:45-12:15 "New Developments in the SPROUT Program for De Novo Design and the CAESA System for Estimation of Synthetic Accessibility" A. Peter Johnson, University of Leeds 12:15-12:30 Announcements, Awards and Poster Highlights Meeting Close +++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ COMMERCIAL EXHIBITS, POSTER DISPLAY AND ART EXHIBIT OPEN SUNDAY - TUESDAY 10:00 A.M. - 9:00 P.M. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ ---Administrivia: This message is automatically appended by the mail exploder: CHEMISTRY@ccl.net -- everyone | CHEMISTRY-REQUEST@ccl.net -- coordinator MAILSERV@ccl.net: HELP CHEMISTRY | Gopher: www.ccl.net 73 Anon. ftp www.ccl.net | CHEMISTRY-SEARCH@ccl.net -- archive search http://www.ccl.net/chemistry.html | for info send: HELP SEARCH to MAILSERV [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.07.17 ELECTRONIC PROPERTIES OF SOLIDS USING CLUSTER METHODS Date: Jul. 17-19 1994 Michigan State University, July 17-19 (1994) organizing committee: T. A. Kaplan & S. D. Mahanti (1,3) J. F. Harrison, (2,3) Department of Physics & Astronomy Department of Chemistry Center for Fundamental Materials Research goals are to understand: A) intrinsic limitations of cluster methods as applied to electronic properties of solids B) relative strengths of various implementations of these methods (SCF, CI, LDA, etc.) partial list of invited speakers: P. Bagus, IBM Almaden Res. Ctr. J. Callaway, Louisiana State Univ. T. P. Das, SUNY, Albany D. E. Ellis, Northwestern Univ. M. A. Garcia-Bach, Univ. de Barcelona R. L. Martin, Los Alamos W. C. Nieuwpoort, Univ. of Groningen J. Vail, Univ. of Manitoba J. L. Whitten, North Carolina State Univ. R. Zeller, KFA, Julich The registration fee is $40, and partial support is available for students. Persons interested in attending should reply to: e-mail: boehm@slater.cem.msu.edu (Randall C. Boehm, Scientist) U.S. mail: Professor T. A. Kaplan Dept. of Physics & Astronomy Michigan State University East Lansing, MI 48824, USA [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.07.23 COMPUTERS IN CHEMISTRY '94 Date: Jul. 23-26 1994 FIRST ANNOUNCEMENT 3-rd Conference COMPUTERS IN CHEMISTRY '94 (June 23-26, 1994) covering sessions on CHEMOMETRICS IN ANALYTICAL CHEMISTRY COMPUTERS IN CHEMICAL TECHNOLOGY AND CHEMICAL ENGINEERING COMPUTERS IN CHEMICAL EDUCATION MOLECULAR GRAPHICS EXPERT SYSTEMS AND DATABASES and other related topics including Workshop on COMPUTATIONAL METHODS FOR LARGE MOLECULAR SYSTEMS (June 25 - 26 1994) (satellite event of 8th International Congress of Quantum Chemistry in Prag, Czech Republic) Organized by Technical University of Wroclaw University of Wroclaw Place: The conference will be held in Wroclaw, major city in southwestern Poland (Lower Silesia). Wroclaw is connected by direct flights with Warsaw, Frankfurt and Dsseldorf as well as by train and bus transportation with other major European cities. About the conference Previous conferences COMPUTERS IN CHEMISTRY were held in Wroclaw in 1986 and 1988. The conference in 1994 will cover all aspects of computer applications in chemistry and related sciences focusing on review of recent software and hardware developments in this rapidly expanding interdisciplinary field as well as teaching computational chemistry. Student presentations are encouraged. Commercial hardware and software presentations are being planned too. Proceedings : Abstracts of all contributions will be printed in conference materials. Original scientific contributions will be published in special issue of international journal COMPUTERS & CHEMISTRY. The manuscripts should be submitted during first day of the conference at the registration desk. The manuscripts will follow the regular editorial and refereeing procedure. COMPUTERS & CHEMISTRY publishes papers on theoretical and experimental research representing developments in the application of information sciences, particularly computers and computational methods, to diverse problems addressed in all branches of chemistry. Besides research papers also application/software notes or software reviews are acceptable for publication in COMPUTERS & CHEMISTRY [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.07.24 COMPUTATIONAL X-RAY CRYSTALLOGRAPHY WORKSHOP Date: Jul. 24 - 27 1994 COMPUTATIONAL X-RAY CRYSTALLOGRAPHY WORKSHOP Pittsburgh Supercomputing Center July 24-27, 1994 Pittsburgh Supercomputing Center (PSC) is offering biomedical researchers a computational X-ray crystallography workshop. The objective of this workshop is to introduce participants to the theoretical and computational analysis of X-ray crystallography data of both small molecules and macromolecules. Topics will include: the theoretical basis for the minimal function, simulated annealing, molecular replacement, phasing and density modification. The programs SnB, based on Shake and Bake, and X-PLOR will be extensively discussed. Hands-on sessions will be emphasized. Participants are encouraged to bring difficult or unknown structures from their current research. No prior supercomputing experience is necessary. Workshop leaders are: Dr. Axel Brunger, Yale University, Dr. Herbert Hauptman, Medical Foundation of Buffalo, Inc., and Dr. Russ Miller, State University of New York at Buffalo. This workshop is funded by a grant from the Biomedical Research Technology Program, National Center for Research Resources, National Institutes of Health. Travel, meals and hotel accommodations for academic participants are supported by this grant. Enrollment is limited to 20. Deadline for applications is: May 24, 1994. Address inquiries to: Nancy Blankenstein, Biomedical Administrator, blankens@psc.edu or (412)268-4960. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.07.25 Photochemical Conversion and Storage of Solar Energy Date: Jul. 24 - 29 1994 July 24-29, 1994 Tenth International Conference on Interlaken, Photochemical Conversion and Switzerland Storage of Solar Energy (IPS-10) ------------------------------------------------------------------------------ Second circular and call for papers ------------------------------------------------------------------------------ Ladies and Gentlemen It is my pleasure to invite you to participate in the 10th International Conference on Photochemical Conversion and Storage of Solar Energy to be held in the Interlaken Conference Centre, Switzerland, from July 24-29, 1994. IPS conferences are held every two years with the aim of outlining the latest developments in the field of photochemical conversion and storage of solar energy. This IPS conference will cover the following areas: * Photoinduced electron transfer processes; * Photocatalysis in heterogeneous and homogeneous systems; * Photoelectrochemistry; * Photosynthesis in biological and biomimetic systems; => Quantum chemical studies of molecules on surfaces under the influence of light; => (which will be a challenge for computational chemists to contribute) * Thermodynamic aspects of quantum solar energy conversion; * Photochemistry at elevated temperatures: quantum processes?; * Environmental applications of photocatalytic systems; * Materials for photoenergy conversion and photochemical engineering. Two lectures concern solar energy applications and solar energy research in Switzerland. I look forward to seeing you in Interlaken in July 1994. Gion Calzaferri, Chairman of IPS-10 Preliminary Timetable --------------------- Sunday, July 24 14:00-18:00 Registration 19:00 Welcome reception and opening session Monday Tuesday Wednesday Thursday Friday Chairman: Chairman: Chairman: Chairman: Chairman: Dan Devens Franco Akira V. Krishnan, Meisel, Gust, Decker Fujishima Argon USA Rome Tokyo Bangalore USA Italy Japan India 8:15-09:15 John Kerry Jean-Marie Michael Mary A.W. Thomas, Lehn, Gratzel, Anne Fox, Rutherford, Notre Dame Strasbourg Lausanne Austin Gif sur Yvette USA France CH USA France 09:15-10:15 Alexis Vincenzo Masakazu Nathan James R. de Vos, Balzani, Anpo, S. Lewis, Bolton, Gent Bologna Osaka Pasadena London Belgium Italy Japan USA Canada 10:15-11:30 Coffee Break and Poster Session 11:30-12:05 Kirill I. Vaidyanathan Frank Edmond Davide Zamaraev, Ramamurthy, Wilkinson, Amouyal, Proserpio, Novosibirsk Delaware Loughborough Orsay Milan Russia USA UK France Italy 12:05-12:40 Thomas Yi Cao, Wolfram Arvind open Nordmann, Wettling, Shah, Zurich Beijing Freiburg Neuch?tel CH China Germany CH B r e a k f o r l u n c h 14:15-16:15 Poster Session Excursion Poster Session Final Discussions 16:15-16:50 Wolfgang Prabir Michele Masamichi Lubitz, K. Dutta, Bolte, Fujihira, Berlin Columbus Aubiere Yokohama Germany USA France Japan Gary Hodes, Rehovot Israel 17:00-18:20 W o r k s h o p s Workshops Boat Trip B r e a k f o r d i n n e r Conference Dinner and Entertainment 20:15-21:15 David O. Lord George Paul Chairman: Hall, Porter Kesselring, Frank Wilkinson, London London Villigen Loughborough UK UK CH UK Workshops --------- The workshops at IPS-10 are designed to provide an opportunity to discuss the results and scientific perspectives of a topic of your main interest in a more detailed fashion. Four workshops will be held in parallel: Thermodynamic aspects of solar energy conversion and photochemistry at elevated temperatures, quantum processes A.J. Nozik, P. Wurfel Electron transfer in photosynthesis and biomimetic model compounds; magnetic resonance studies H. Kurreck, K. Mobius Photoelectrochemistry and solar fuels H. Tributsch. F. Willig Photocatalysis in homogeneous and heterogeneous systems and environmental aspects of photocatalytic systems E. Pelizzetti, N. Serpone Call for papers --------------- Contributions from participants are encouraged. A book of abstracts will be distributed at the conference. Abstracts of plenary lectures, evening lectures, invited lectures and contributed papers must be sent to the conference secretariat of IPS-10, not later than February 28, 1994. All authors will be notified by April 1994 of the decision of the selection committee. Poster submission specifications will be sent to all authors of accepted contributions. The instructions for preparation of the abstracts are given in the enclosed guidelines. Proceedings ----------- The proceedings will be published about four months after the conference by Elsevier Science Publishers in the journal Solar Energy Materials and Solar Cells. Before and during the conference, participants can order the proceedings at the reduced price of CHF 35.00 which includes postage. After the conference, the proceedings have to be ordered direct from the publishers. Posters ------- The contributed posters will all be on display from Monday to Friday during conference hours. The best poster will be awarded a prize based on scientific content and quality of presentation. Location -------- The Thenth International Conference on Photochemical Conversion and Storage of Solar Energy (IPS-10) will be held in the Conference Centre, Interlaken, Switzerland. Registration ------------ If you wish to attend IPS-10, please complete the attached registration form (one copy per participant) and send it by to the IPS-10 secretariat with the appropriate payment, not later than March 31, 1994. Registration fees are as follows: before March 31, 1994 after March 31, 1994 Participants CHF 380.-- CHF 480.-- Students*) CHF 180.-- CHF 280.-- Accompanying persons CHF 95.-- CHF 130.-- Wednesday tour CHF 60.-- CHF 60.-- Conference dinner CHF 100.-- CHF 100.-- Proceedings CHF 35.-- CHF 35.-- The fee covers the book of abstracts, welcome reception, coffee breaks and the Friday boat trip. The conference dinner and a special tour on Wednesday can be booked separately. *) Students have to submit a declaration from their supervisor together with their registration form. Payment ------- Payments for registration must be made in Swiss Francs by money order and are due by March 31, 1994. No personal checks will be accepted. All transfer charges are payable by the participant. Transfer should be made to IPS-10, Bank account: 375.590.41G, Union Bank of Switzerland UBS, Bank clearing number 235, Bubenbergplatz 3, CH-3001 Berne. Cancellation ------------ If you cancel your registration before June 8, 1994, 50% of your registration fee will be refunded. No refunds can be made thereafter. If a written notifi- cation has been received by the IPS-10 Secretariat, the refund will be made. Please indicate your address and bank transfer number. Accomodation ------------ Accommodation is available in hotels close to the conference venue. A block booking has been made for conference participants and accompanying persons at hotels of different categories. The prices indicated on the Hotel Reservation Form include service, taxes and breakfast. (...) The Interlaken Tourist Office will send you confirmation of your reservation, at the same time indicating the name and address of your hotel. Book as soon as possible since rooms will be reserved on a first-come, first-served basis. Deadline for hotel reservation: April 24, 1994. After this date, confirmations will depend on hotel availabil- ity. Payments for hotel reservation (deposit or transmission of credit card number/final payment) have to be made direct to your hotel. Inquiries: Verkehrsverein Interlaken, Kongressabteilung, Hoheweg, CH-3800 Interlaken, Tel. +41 36 22 21 54, Fax +41 36 22 52 21. Third Circular -------------- The third circular containing full details will be sent by the end of May 1994 to those who have registered. The Organizing Committee would appreciate your supplying this information to others who may be interested in attending IPS-10. Language -------- The official language of the conference will be English. Deadline Table -------------- Abstracts February 28 1994 Registration March 31 1994 Hotel Reservation April 24 1994 Cancellation June 8 1994 Correspondence -------------- The IPS-10 Secretariat Institute of Inorganic and Physical Chemistry University of Berne Freiestrasse 3 CH-3000 Berne 9 Switzerland Tel. +41 31 631 42 36 Fax +41 31 631 39 94 International Organizing Committee ---------------------------------- E. Amouyal, France; Y. Cao, China; M. Calvin, USA; G. Calzaferri, Switzerland; F. Decker, Italy; M.A. Fox, USA; A. Fujishima, Japan; M. Fujihira, Japan; D. Gust, USA; G. Hodes, Israel; V. Krishnan, India; J.-M. Lehn, France; D. Meisel, USA; A. Nozik, USA; E. Pelizzetti, Italy; Lord G. Porter, U.K.; N. Serpone, Canada; H. Tributsch, Germany; F. Willig, Germany; K.I. Zamaraev, Russia. ------------------------------------------------------------------------------ Please send me this second circular in printed matter and a hotel reservation form: Name : .................................................................. Adress : .................................................................. .................................................................. .................................................................. Postcode : .................................................................. Town : .................................................................. Country : .................................................................. Tel. : .................................................................. Fax : .................................................................. This coupon can be sent by E-mail to braendle@iac.unibe.ch or by mail to the IPS-10 secretariat. Registrations and Contributions are only accepted if they are sent by mail or by fax to the IPS-10 secretariat. ------------------------------------------------------------------------------- Martin Braendle, Institute for Inorganic and Physical Chemistry, University of Berne, Freiestr. 3, CH-3012 Berne, Email braendle@iac.unibe.ch IPS-10 secretariat: Tel. +41 31 631 42 36 (secretary: B. Niederhauser) Fax +41 31 631 39 94 ------------------------------------------------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.07.30 International Conference for Systems Integration Date: Jul. 30 - Aug. 6, 1994 The Third International Conference for Systems Integration Sao Paulo City - Brazil July 30th - August 6th, 1994 ----------------------------------------------------------------- The Integration of Society for the Social, Economical, Scientific and Technological Development. This conference focuses on the integration of technologies, processes and systems, and the development of mechanisms and tools enabling solutions to complex multi-disciplinary problems dealing with agriculture, housing, telecommunications, financing and business, public services, education and software. The conference will provide an international and interdisciplinary forum in which researchers, educators, managers, practitioners and politicians, involved within the production process, can share novel research and development, education, production, trading, management and political experiences. Papers should deal with recent effort in theory, design, implementation, methodology, technics, tools and experiences of integration. Topics to be addressed include, but are not limited to: Technical and Scientific Aspects: - Integration, Modeling, Characterization and Automation of Process and Systems - Reengineering and Simplification of Processes - Computational Environments and Software Factories for Engineerind, Design, Manufacturing and System Development - Rol of Human Engineering in Integration - Experiences within National or Continental Software Projects - The Implication of Systems Integration for Manpower Skills - Quality Control and Certification in Organizational and Process Integration. Social, Political and Economical Aspects: - Experiences in Modeling, Development, Evolution and Integration of Enterprises - Experiences in Management and Identification of Value-Add Chains within Agriculture, Housing, Telecommunications, Financing and Business, Public Services, Education and Software - Public Policies and City Management - Management of Multi-dimensional Integration. Infrastructure Aspects: - Qualified Information Resources - Education and Training - Science and Technology - Enterprise Development. Information and Instructions for Authors: All papers must be in English or Portuguese, typed in double spaced format, and may not exceed 6,000 words. Each submission should provide a cover page containing author(s), affiliation(s), complete address(es), identification of principal author, and telephone number. Also include SIX copies of complete text with a title and abstract. Notice of acceptance will be mailed to the principal author(s) by March 15, 1994. If accepted, the author(s) will prepare the final manuscript, in English, in time for inclusion in the conference proceedings and will present the paper at the conference; otherwise, the author(s) will incur a page charge. Authors of accepted papers must sign a copyright release form. The proceedings will be published by the IEEE Computer Society Press. Send SIX copies of your paper(s) to: Prof. Peter A. Ng IIISis - USA Office - New Jersey Institute of Technology University Heights Newark, NJ 07102 USA For Further Information, Contact: Prof. Peter A. Ng Prof. Fuad Gattaz Sobrinho Fone:(1) (201) 596-3387 OR Phone:(55)(192) 41-4504 Fax: (1)(201) 596-5777 Fax: (55)(192) 41-3098 Email: ng_p@vienna.njit.edu Email: iiisis@ccvax.unicamp.br ------------------------------------------------------------------- >>>>>>>>>> Paper Arrival Deadline: March 3rd, 1994 <<<<<<<<<<<<<<<< ------------------------------------------------------------------- CONFERENCE COMMITTEE Conference Chair Fuad Gattaz Sobrinho IIISis Program Chair Peter A. Ng NJIT Finance & Business Co-Chair Alcir A. Calliari Banco do Brasil Agriculture Co-Chair Ney B. Araujo ABAG European Co-Chair Herbert Weber University of Dortmund Pac!fic Co-Chair Fumihiko Kamijo IPA Middle East Co-Chair Asuman Dogac METU South America Co-Chair Julio C. S. P. Leite PUC/RJ North America Co-Chair Bruce Berra Syracuse University Tutorials Co-Chairs Oscar Ivan Palma Pacheco EMBRAPA Murat M. Tanik SMU Organization Co-Chairs Rita de Cassia A. Marchiore IIISis Carole Poth NJIT Steering Committee Chair Peter A. Ng NJIT Honorary Advisors Raymond T. Yeh C. V. Ramamoorthy Laurence C. Seifert Honorary Conference Chair Irma Rossetto Passoni Sc&Tech, Info. and Comm. Comission of Brazilian Congress. Sponsored by IIISis - International Institute for Systems Integration, BB - Banco do Brasil, TELEBRAS, FINEP, CNPq, FBB, with colaboration of NJIT, SUCESU, EMBRAPA, ABAG, ACM e IEEE Computer Society. Instituto Internacional de Integracao de Sistemas - IIISis - Brazil. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.08.01 Electronic Structure Methods for Truly Large Systems Date: Aug. 1-7, 1994 Electronic Structure Methods for Truly Large Systems: Moving the Frontiers in Quantum Chemistry Braunlage (Harz), Germany August 1-7, 1994 Sponsored by: Deutsche Forschungsgemeinschaft Ministerium fuer Wissenschaft und Kultur des Landes Niedersachsen Directors: K. Jug (Germany), M. C. Zerner (USA) Advisory Committee: G. Pacchioni (Italy), N. Roesch (Germany), R.D. Salahub (Canada) The major goal of the workshop is to get together leading experts in quantum chemistry on ab inito, density functional, semiempirical and hybrid methods to report and discuss recent progress in methodology and application suitable for very large systems. Participation will be limited to about 60 invited participants. The program will include invited lectures (35 minutes plus 10 minutes discussion), invited posters and a panel discussion on the future of quantum chemistry. The program will cover the following areas: basic formalism, organic and inorganic compounds, biomolecules, clusters, solids. Correspondence to: Prof. K. Jug, Theoretische Chemie, Universitaet Hannover, Am Kleinen Felde 30, D-30167 Hannover, Germany, Phone: 0511/762- 5445, Fax: 0511/762-5939, Email: Jug@Theo.Chemie.Uni- Hannover.D400.DE Prof. M.C. Zerner, Department of Chemistry, University of Florida, Gainesville, Florida 32611, USA, Phone: 0943920541, Fax: 9043928758, Email: Zerner@qtp.ufl.edu [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.08.08 RELATIVISTIC EFFECTS IN HEAVY-ELEMENT CHEMISTRY AND PHYSICS Date: Aug. 8-9, 1994 Workshop of the ESF Programme "RELATIVISTIC EFFECTS IN HEAVY-ELEMENT CHEMISTRY AND PHYSICS: Electronic Structure Methods for Lanthanides and Actinides" Helsinki, Finland, 8-9 August 1994 Chairman: M. Dolg (Stuttgart) Satellite Meeting of "2nd International Conference on f-Elements" Helsinki, Finland, 1-5 August 1994 Preliminary Programme: The purpose of this Workshop on Electronic Structure Methods for Lanthanides and Actinides is a comparison and evaluation of the methods currently available for calculating the properties of atoms, molecules and solids containing 4f and 5f elements. It is intended to have invited lectures (40 minutes) and short presentations (20 minutes) that are open for application. A poster session and a discussion session will be organized. The number of participants will be restricted to approximately 25. The following scientists have agreed to give presentations: P. Fulde (Stuttgart) P. Pyykkoe (Helsinki) W. C. Nieuwpoort (Groningen) N. Roesch (Muenchen) R. M. Pitzer (Columbus) B. Johansson (Uppsala) W. H. E. Schwarz (Siegen) C. Froese-Fischer (Nashville) G. L. Malli (Burnaby) A. K. Mohanty (Kingston) U. Kaldor (Tel Aviv) J. Hinze (Bielefeld) A. M. Simas (Recife) G. Liu (Argonne) M. F. Reid (Christchurch) M. Dolg (Stuttgart) Those who are interested to participate should contact M. Dolg, Institut fuer Theoretische Chemie, Universitaet Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany, e-mail: mdolg@hydrogen.mps.ohio-state.edu cfat1019@servus.rus.uni-stuttgart.de [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.08.08 Heterogeneous Supercomputing Techiques Date: Aug. 8 - 12, 1994 Heterogeneous Supercomputing Techiques Workshop for Biomedical Researchers Pittsburgh Supercomuting Center Application deadline: July 1, 1994 Contact: Nancy Blankenstein, Biomedical Administrator blankens@psc.edu (please provide US postal address) or (412) 268-4960 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.08.21 American Chemical Society National Meeting, Washington, DC. Date: Aug. 21 - 26, 1994 American Chemical Society National Meeting, Washington, DC. ***************************************************************************** ************************************************************** * * * Symposium on Computational Advances in Chemical Dynamics * * * ************************************************************** A symposium on computational advances in chemical dynamics will take place at the 1994 National Meeting of the American Chemical Society, Aug 21-26. This symposium is part of the program of the Division of Computers in Chemistry and is also cross-listed in the Division of Physical Chemistry. It will focus on recent computational and methodological developments in chemical dynamics, with special emphasis on the development of scattering and wavepacket codes for scalable parallel computers. Invited speakers are Mike D'Mello, Bruce Garrett, Aron Kuppermann, Melissa Reeves, Al Wagner, Bob Wyatt, John Zhang, Evelyn Goldfield. Abstracts on this topic and other topics in computational chemistry are still being accepted for the general poster session in the Division of Computers in Chemistry. Abtracts are due by April 17. Completed abstract forms should be sent to Dr. Angelo Rossi, T. J. Watson Resarch Center, Yorktown Heights, NY 10598. ***************************************************************************** CALL FOR PAPER Symposium on Molecular Modeling in Geochemical Sciences (Second Annoucement) ACS Geochemistry Div. Washington, DC Aug. 21-25, 1994. Organizers Patrick G. Hatcher Jean-Loup Faulon Penn State University Sandia National Laboratories 209 Acadenic Project Bldg., P.O. Box 5800, University Park, PA 16802 Albuquerque, NM 87185-0710 Ph : (814) 865-7838 Ph : (505) 844-3186 Fax: (814) 865-3075 Fax: (505) 845-9500 e-mail: loup@fuelan.sandia.gov ***************************************************************************** Scope of the meeting A symposium sponsored by the Geochemistry division of the American Chemical Society will be held at the ACS Washington meeting in August 94. Applications of computational chemistry to geochemical sciences will be considered. MO calculations, molecular simulations, sorption simulations, and computer-aided structure elucidation are possible topics if they are related to organic or inorganic geochemistry. The dead-line for sending abstracts was April 1, 1994; however, you can still fax or e-mail your 150-words abstract to the organizers (until April 11, 1994). Jean-Loup Faulon ================================================================ CALL FOR PAPERS *************** American Chemical Society Computers in Chemistry Division Washington, D.C. Meeting, August 21-26, 1994 Program Chair: Angelo R. Rossi, IBM Research Division, T. J. Watson Research Center, Yorktown Heights, NY 10598; Voice: 914-945-3834; Fax: 914-945-2141; e-mail: rossi@watson.ibm.com. Four(4) copies of 150-word abstract (Original on ACS Abstract Form) are due by April 19, 1994 to respective session or symposium chairpersons. PLEASE NOTE =========== Inquiries about individual topical sessions should be made directly to the appropriate session chair. Inquires and abstracts for the General Oral and Poster Sessions should be addressed to the Program Chair. =========== The Program =========== Bonding Models in Chemistry -- Two Sessions. Professor Timothy R. Hughbanks, Department of Chemistry, College Station, Texas 77843; Voice: 409-845-0215; Fax: 409-847-8860; e-mail: trh@chemvx.tamu.edu; Dr. Angelo R. Rossi, IBM Research Division, T. J. Watson Research Center, Yorktown Heights, New York 10598; Voice: 914-945-3834; Fax: 914-945-2141; e-mail: rossi@watson.ibm.com. Molecular Dynamics on Parallel Computers -- Two Sessions. Dr. Bernard R. Brooks, Molecular Graphics and Simulation Laboratory, Division of Computer Research and Technology, NIH, Bethesda, Maryland 20892; Voice: 301-496-0148; Fax: 301-496-2172; e-mail: brbrooks@helix.nih.gov. Simulation of Membranes and Other Liquid Crystalline Systems -- Two Sessions. Dr. Richard W. Pastor, Biophysics Laboratory, Center for Biologics Evaluation and Research, Food and Drug Administration, Bethesda, Maryland 20892; Voice: 301-496-9508; Fax: 301-496-4684; e-mail: rwpastor@helix.nih.gov. Current Topics in Computational Polymer Science -- Two Sessions. Dr. John P. Puglia, Koch Membrane Systems, 850 Main Street, Wilmington, MA 01887; Voice: 508-657-4250; Fax: 508-657-5208; e-mail: johnp@world.std.com. Theoretical and Computational Modelling of NLO and Electronic Materials -- Five Sessions Dr. A. T. Yeates, Wright Laboratory, Materials Directorate, WL/MLBP Bldg. 654, 2941 P St. Ste. 1, Wright-Patterson AFB, OH 45433-7750; Voice: 513-255-9138; Fax: 513-255-9157; e-mail: yeatesat@picard.ml.wpafb.af.mil; Dr. S. Karna, Photonics Research Laboratory, Dept. of Chemistry, SUNY Buffalo, Buffalo, NY 14214; Voice: 716-829-3010; Fax: 716-829-2447; e-mail: chekarna@ubvm.cc.buffalo.edu Computational Advances in Chemical Dynamics -- Two Sessions. Dr. Evelyn Goldfield, Theoretical Chemistry Group, Chemistry Division, Argonne National Laboratory, Argonne, IL 60439; Voice: 708-252-4121; Fax: 708-252-4470; e-mail: evi@tc.cornell.edu. Experimental Design for Chemical Models -- Two Sessions. Dr. Karen Rappaport, Hoechst Celanese Research Division, R. L. Mitchell Technical Center, 86 Morris Ave., Summit, NJ 07901; Voice: 908-522-7868; Fax: 908-522-3913; e-mail: kdr@rlmtc.enet.hcc.com. What Chemists Should Know About Computers and How To Get It. -- One Session. Professor Raymond E. Dessy, Chemistry Department, Virginia Polytechnic Institute and State University, 107 Davidson Hall, Blacksburg, Virginia 24061; Voice: 703-231-5842; Fax: 703-231-3255; e-mail: dessyre@vtcc1.cc.vt.edu; Molecular Similarity and Database for Drug Design -- Two Sessions. Dr. B. D. Silverman, IBM Research Division, T. J. Watson Research Center, Yorktown Heights, New York 10598; Voice 914-784-7055; Fax: 914-784-7055; e-mail: sil@watson.ibm.com. Dr. Dave Weiniger. Daylight CIS, 419 East Palace Ave., Santa FE, NM 87501; Voice: 505-989-1000; Fax: 505-989-1200; e-mail: dave@daylight.com. Artificial Intelligence in Chemistry -- Three Sessions. Professor Dan P. Dolata, Department of Chemistry, University of Arizona, Tucson, Arizona 85721; Voice: 602-621-6337; Fax: 602-621-8407; e-mail: dolata@mercury.aichem.arizona.edu. Multitasking Workstations for Scientists -- Two Sessions. Dr. James W. Cooper, IBM Research Division, T. J. Watson Research Center, Yorktown Heights, New York 10598; Voice: 914-945-1356; Fax: 914-945-2141; e-mail: jwcnmr@watson.ibm.com. General Computational Chemistry - Poster and Oral Sessions. Dr. Angelo Rossi, IBM Research Division, T. J. Watson Research Center, Yorktown Heights, NY 10598; Voice: 914-945-3834; Fax: 914-945-2141; e-mail: rossi@watson.ibm.com. ============================================================== CALL FOR PAPERS American Chemical Society Meeting Computers in Chemistry Division Washington, DC August 21-26, 1994 Purpose: To discuss applications and implications of modern multitasking computers and operating systems in chemistry. This provides a forum for presenters to discuss not only Unix applications, but OS/2, NT, Solaris, Chicago, and other newer operating systems and platforms such as Alpha Risc and the PowerPC. Papers in any area of chemistry will be considered, but papers describing the newest hardware and software widgets without actual chemical applications will be discouraged. Abstracts may be submitted by E-mail(preferably) or snail mail on an ACS Abstract form to James W. Cooper, jwcnmr@watson.ibm.com, IBM T J Watson Research Center, P O Box 218, Yorktown Heights, NY 10598. voice:914-945-1356 fax:914-945-2141. All abstracts must be received by Friday, April 15, 1994. ================================================================== CALL FOR PAPER Symposium on Molecular Modeling in Geochemical Sciences (First Annoucement) ACS Geochemistry Div. Washington, DC Aug. 21-25, 1994. Organizers Patrick G. Hatcher Jean-Loup Faulon Penn State University Sandia National Laboratories 209 Acadenic Project Bldg., P.O. Box 5800, University Park, PA 16802 Albuquerque, NM 87185-0710 Ph : (814) 865-7838 Ph : (505) 844-3186 Fax: (814) 865-3075 Fax: (505) 845-9500 e-mail: loup@fuelan.sandia.gov loup@geosc.psu.edu ***************************************************************************** Scope of the meeting A symposium sponsored by the Geochemistry division of the American Chemical Society will be hold at the ACS Washington meeting in August 94. Applications of computational chemistry to geochemical sciences will be considered. MO calculations, molecular simulations, sorption simulations, and computer-aided structure elucidation are possible topics if they are related to organic or inorganic geochemistry. Four copies of 150-words abstract (original on ACS Abstract Form) have to be sent to the organizers by April 1, 1994. Jean-Loup Faulon [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.08.22 2nd Int. Congress on Mathematica in Education & Research Date: Aug. 22 - 26, 1994 ***********************Second International****************** *********************** Congress on ****************** *********************** Mathematica as an ****************** ***************** Educational and Research Tool ************* August 22-26, 1994 Universidad Autonoma de San Luis Potosi, San Luis Potosi, Mexico. PROGRAM: The aim is to bring together scientists and teachers from a wide variety of fields to discussing experiences related to the mathematical software in the classroom or in research. There will be plenary sessions of invited papers (1 hour), and also short papers. LOCATION: San Luis Potosi is an old colonial town with excellent restaurants. The seminar will take place at the five star hotel Quinta Real. Lodging for one week is $320. Because of its high elevation, San Luis Potosi has a mild climate even in August. You can fly to San Luis Potosi either through Mexico City, or through San Antonio. CALL FOR PAPERS: Titles and abstracts of contributed papers must be last received by july 15, 1994. The abstracts may be submitted in either Spanish or English not to exceed one page, preferably by e-mail. INFORMATION: Organizing Committee CMEI-II, Dra. Lilia del Riego, Facultad de Ciencias-UASLP, Zona Universitaria, Diagonal Sur, 78290 Mexico. Tels. 52(48)175251, Fax 52(48)130871, e-mail: lilia@dec1.ifisica.uaslp.mx, or Dr. Adan Ruben Rodriguez D, Instituto de Fisica-UASLP, Tels. 52(48)137557,178299 ext 28, Fax 52(48)133874, e-mail: adnrdz@dec1.ifisica.uaslp.mx. **********************Invited Speakers *********************** L. Cruz Kuri, Universidad de Veracruz, Mexico, CTJ Dodson, Toronto University, Canada, Marisa Fernandez, Universidad del Pais Vasco, Spain Alfred Gray, University of Maryland, USA M. Mezzino, University of Houston-Clear Lake, USA Ben Friedman, Wolfram Research **********************5 Day Workshop on Mathematica************* given by A. Gray, M. Mezzino and CTJ Dodson, DCM Burbulla and M. Pinsky Beginner's, Intermediate and Advanced Level. ***************************************************************** [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.08.22 PHYSICS COMPUTING '94 Date: Aug. 22 - 26, 1994 --------------------------------------------------------------------------- PC'94 (PHYSICS COMPUTING '94) The 6th Joint EPS-APS International Conference on Physics Computing Lugano, Switzerland, Palazzo dei Congressi August 22-26, 1994 (Second Announcement) --------------------------------------------------------------------------- Jointly organized by the Swiss Scientific Computing Center (CSCS), Manno, Switzerland, belonging to the Swiss Federal Institute of Technology, Zurich (ETHZ), the EPS Interdisciplinary Group on Computational Physics and by the American Physical Society, Division of Computational Physics. Sponsored by EPS-APS, ETHZ, Computers in Physics, NEC Scientific Program --------------------------------------------------------------------------- PC'94 will give a detailed overview on the newest research results and developments in computational methodology for academia and industry, including invited papers, contributed papers, poster sessions, tutorials and vendor exhibitions. The purpose of the conference is to bring together researchers interested in innovative approaches in computational physics. Special emphasis will be given to algorithmical and high- performance computer implementation issues. Tutorial sessions organized by leaders in their respective fields will be held on the first conference day. Invited Speakers and their presentation topics (August 23-26, 94) --------------------------------------------------------------------------- Molecular Dynamics W. Andreoni, IBM Research Centre, Ruschlikon, CH L. Colombo, University of Milan, I V. Stepanyuk, Lomonosov State Univ. Moscow, Russia Physics Education C. Rebbi, Physics Dept., Boston Univ., USA Chaos and Dynamical Systems V. Demmel, MPI fur Extraterrestrische Physik, Garching, D Mesoscopic Physics H. deRaedt, Univ. of Groningen, NL H. deRaedt, Univ. of Groningen, NL E. Kaxiras, Dept. of Physics, Harward Univ., USA Electronic Structure of Molecules and Materials L. Ixaru, Inst. of Physics, Univ. of Bucharest, R You Zhou, Physics Inst., Univ. of Zurich, CH Plasmas U. Schwenn, MPI fur Plasma Physik, Garching, D Fluids and Turbulence T. Poinsot, CERFACS, Toulouse, F S. Lanteri, Inria, F Climate Modeling J. Hunt, Weather Office, Bracknell, GB Parallel Computation in Physics K. Bowler, Dept. of Physics, Univ. of Edinburgh, GB G. Meurant, CEA, Dept. Mathematiques Appliquees, F M.C.Payne, Dept. of Physics, Univ. of Cambridge, GB Monte Carlo and Critical Phenomena K. Binder, Physics Inst., Johannes Gutenberg-Univ., Mainz, D I. Morgenstern, Physics Inst., Univ. of Regensburg, D Industrial Applications B. Larrouturou INRIA, Sophia-Antipolis, F P. Sguazzero IBM ECSEC Center, Rome, I Self-Organization and Growth Phenomena M. Peyrard, Faculty of Science, Univ. of Lyon, F J. Kertesz, Bit, Budapest, H Cellular Automata and Lattice Gases B.Chopard, Parallel Computing Group, Univ. of Geneva, CH Numerical Methods I.M.Sobol, Inst. Math. Modelling, Moscow, Russia S. Obara, Dept. of Chemistry, Kyoto Univ., J Tutorials (Monday, August 22, 1994) --------------------------------------------------------------------------- 1 - Parallel Computation (1 day) 2 - Visualization Tools and Techniques (1 day) 3a - Introduction to Finite Elements Methods (1/2 day) 3b - Structured and Unstructured Adaptive Grids (1/2 day) 4a - Wavelets and Fourier Analysis (1/2 day) 4b - Electronic Structure Calculations (1/2 day) 5a - Introduction to Neural Networks (1/2 day) 5b - Symbolic Computation (1/2 day) Paper Submission (before February 28, 1994) --------------------------------------------------------------------------- Original Papers should be limited to 4 pages and submitted before February, 28, 1994. Formatting details will be given in due time. Please submit 4 copies of all materials. Accepted papers will be included as posters or as oral presentations. Papers will only be accepted if at least one of the authors has registered. In contrast with the arrangements at previous conferences in the Physics Computing series, the papers will be printed prior to PC'94 in a proceedings volume, that will be distributed to participants at the beginning of the conference. Registration --------------------------------------------------------------------------- Registration fee: (1) EPS member and affiliated societies ONLY: I am sending Sfr. 370.- (Sfr. 420.- after May 1994) to the account (*). (2) I am sending Sfr. 400.- (Sfr. 450.- after May 1994) to the account (*). (*) Account: "PC'94" Nr. JE-150.761.0 Swiss Bank Corporation (SBS) CH-6982 Agno, Switzerland At the conference there is the possibility to buy daily tickets at Sfr. 200.- /day. The registration fee covers the access to the conference and the proceedings book of the conference. Refund of the registration fee (less 10% administration costs) will only be granted if notification of cancellation has reached the conference secretariat before August 1, 1994. Lunches: Sfr. 25.- /day, payable at the conference Tutorials: (Students 50%) Sfr. 200.- /half day Sfr. 300.- /day A tutorial takes place only if at least 10 participants have registered. Registration Form ------------------------------------------------------ >-8 ---------------- Family Name: ____________________________________________________________ First Name: _____________________________________________________________ Organization: ___________________________________________________________ Mailing Address: ________________________________________________________ ZIP/City/State _________________________________________________________ Country: ________________________________________________________________ Phone: ____________________________ Fax: ________________________________ Email: __________________________________________________________________ Tutorials: 1 ___ 2 ___ 3a ___ 3b ___ 4a ___ 4b ___ 5a ___ 5b __ Date:______________________ Signature:___________________________________ ---- 8-< ------------------------------------------------------------------- PC '94 Scientific Advisory Committee --------------------------------------------------------------------------- Dr. Ralf Gruber (chairman) CSCS, Manno, CH Dr. Robert Allan SERC, Daresbury, GB Dr. David Anderson Univ. of California, Livermore, USA Prof. Alfonso Baldereschi EPFL, Lausanne, CH Dr. Ernesto Bonomi CSR4, Cagliari, I Prof. Roberto Car Univ. of Geneva, CH Prof. Robert De Groot Univ. of Nijemegen, NL Prof. Lev Degtyarev Keldysh Institute, Moscow, Russia Prof. Geerd Diercksen Max-Planck-Institut,Gerching bei Munchen, D Prof. Wolfgang Fichtner ETH Zentrum, Zurich, CH Prof. Roland Glowinski CERFACS, Toulouse, F Dr. Frederick James CERN, Geneva, CH Dr. Richard Kenway Edinburgh Univ., GB Prof. Peter Meier Univ. of Zurich, CH Dr. Jaroslav Nadrchal Academy of Sciences, Praha, CZ Prof. Risto Nieminen Helsinki University, Espoo, Finland Dr. Elaine Oran Naval Research Lab., Washington DC, USA Dr. Jacques Periaux Dassault Aviation, Saint-Cloud, F Dr. Adnan Podoleanu Polytechnical Institute of Bucharest,Russia Dr. Sauro Succi IBM ECSEC, Roma, I Dr. Toshikazu Takada NEC Corp. Tsukuba, Ibaraki, J Dr. Marco Tomassini CSCS, Manno, CH Prof. Tanias Vicsek Eotvos University, Budapest, H Hotel Information --------------------------------------------------------------------------- Hotel reservations may be arranged through the Palazzo dei Congressi in Lugano (Tel: +41/91/21 4774, Fax: +41/91/22 0323). Early registration is advisable in order to arrange proper accommodation. Social Programme --------------------------------------------------------------------------- A social programme is in preparation. An accompanying person's programme will be organized at the conference. Additional Informations --------------------------------------------------------------------------- The final program of the conference will be sent in June 1994. Inquiries about the Conference. PC'94 Centro Svizzero di Calcolo Scientifico CH-6928 Manno (Switzerland) Tel: +41/91/508211 Fax: +41/91/506711 E-mail: pc94@cscs.ch Official Carrier --------------------------------------------------------------------------- Swissair Crossair [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.08.28 Dynamics of Molecules from Spectroscopy Date: Aug. 28 - Sept. 1, 1994 Grainau, Oberbayern, Hotel am Badersee 28 August to 1 September 1994 An International Conference sponsored by The Deutsche Forschungsgemeinschaft organized by W. Kutzelnigg, Lehrstuhl fuer Theoretische Chemie, Universitaet Bochum, M. Quack, Laboratorium fuer Physikalische Chemie, ETH Zuerich The conference aims at bringing together theoreticians and experimentalists interested in the dynamics of molecules as derived from molecular spectroscopy in order to discuss problems of particular current interest. Exciting new developments in experiments on high resolution molecular spectra and their analysis as well as new theoretical developments in the calculation of such spectra and the related time independent and time dependent quantum dynamics of molecules have lead to new answers but also new questions in the field of intramolecular kinetics, molecular reaction dynamics, molecular chaos, and statistical mechanis. The current Status of the field will be assessed with particular stress on fundamental aspects and new directions will be sought for. The meeting allows for invited lectures, contributed lectures and poster sessions. All sessions will be plenary. Interested participants should contact: Prof. Dr. Martin Quack, Laboratorium fuer Physikalische Chemie, ETH Zuerich Zentrum, CH-8092 Zuerich, Switzerland [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.09.04 European Structure-Activity meeting in Barcelona Date: Sept. 4 - 9, 1994 There is also the main European Structure-Activity meeting in Barcelona Sept 4-9 1994 (contact: QSAR10@IMIM.ES). I went to the one last year in Strasbourg and thought it was pretty good. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.09.04 SUMMER SCHOOL IN QUANTUM CHEMISTRY Date: Sep. 4-14, 1994 THE TENTH LAREDO SUMMER COURSES University of Cantabria -- City Council of Laredo SUMMER SCHOOL IN QUANTUM CHEMISTRY 4th -- 14th September 1994, LAREDO (Spain) Topics and Lecturers: -- "Density Functional Theory of Atomic Clusters" J.A. Alonso , University of Valladolid (Spain). 4 h. -- "Structure and Dynamics of van der Waals Clusters" . 6 h. G.Delgado-Barrio, Consejo Superior de Investigaciones Cientificas (Spain). -- "Chemisorption. Molecules on Surfaces" F. Flores , Universidad Autonoma de Madrid (Spain). 4 h. -- "Quantum Chemistry: The Molecular Orbital Approach" N.C. Handy , University of Cambridge (UK). 8 h. -- "Density Functional Theory of Atoms and Molecules" N.H. March , University of Oxford (UK). 5 h. ****************************************************************************** School Directors: J.A. Alonso , University of Valladolid (Spain) P.J. Grout , University of Oxford (UK) N.H. March , University of Oxford (UK) ****************************************************************************** Further information can be obtained from: The Secretary, A. Mananes , University of Cantabria (Spain) Address: Departamento de Fisica Moderna Facultad de Ciencias Avda. Los Castros s/n 39005 SANTANDER (SPAIN) Telephone : 34--42--201454 FAX : 34--42--201402 E-MAIL : MPEREZ@CCUCVX.UNICAN.ES ****************************************************************************** The School This Summer School is aimed mainly to young graduate Quantum Chemists and Physicists engaged in research work at the predoctoral or recent postdoctoral level. The School is the continuation of the Charles Coulson Summer Schools in Quantum Chemistry (held in Oxford until 1992) but with more emphasis this time on Density Functional Theory and the applications to Microclusters and Surfaces. Each course will be supported by a series of problem classes in which problems will be solved with the help provided by the staff. The written notes of the lectures will be given to the participants at the begining of the School. There will be an opportunity for participants to give a short talk about their current research topic. Participants will be accommodated at Hotel El Ancla , ten minutes walk from the Cultural Centre Doctor Velasco where lectures will take place and where several seminar rooms are also available. An excursion to Santillana del Mar and Puente Viesgo (prehistorical caves) is included in the program. The site In the north of Spain, on the shores of the Cantabrian sea, 50 Km from Santander, one finds the small fishing town of LAREDO. An old town with historic and artistic links, Laredo is also an important tourist centre with a modern residential area, a beautiful fishing port, a sailing club, and of course, its Salve beach, noted for its large size and safety. In the bay of Laredo, windsurfing, sailing and other sports are practiced. During the last ten years, Laredo has also been the site of the Summer Courses of the University of Cantabria. Fees The total cost, including residence, board and fees is: Spanish Ptas. 90.000 (Double room), 150.000 (Single room). However, there are a number of bursaries, of up to Ptas. 20.000, provided by the Spanish DGICYT and the STRIDE Program (CE). Applications Applications should reach the secretary address by 31st MAY, 1994. At the same address we should be glad to provide further information. Related Meetings The Tenth European Conference on Dynamics of Molecular Collisions will be held at Salamanca (Spain), August, 28--September,2. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.09.04 METAL-LIGAND INTERACTIONS - STRUCTURE AND REACTIVITY Date: Sept. 4 - 16, 1994 METAL-LIGAND INTERACTIONS - STRUCTURE AND REACTIVITY A NATO ADVANCED STUDY INSTITUTE September 4-16,1994 Grand Hotel San Michele, Cetraro, Calabria, ITALY =============================================================================== ORGANIZING COMMITTEE LOCAL COMMITTEE Dennis Salahub (Montreal, Canada) Marirosa Toscano (Cosenza, Italy) Nino Russo (Cosenza, Italy) Franca Mele (Cosenza, Italy) Julius Jellinek (Boston, USA) Francesco Neve (Cosenza, Italy) Martin Moskovits (Toronto, Canada) Mauro Ghedini (Cosenza, Italy) Ha-Jo Freund (Bochum, Germany) Giovanni De Munno (Cosenza, Italy) Director Nino Russo (Cosenza, Italy) =============================================================================== OBJECTIVES: The goal of the ASI is to promote interactions amongst theorists and experimentalists in the several fields which deal with metal-ligand interactions (inorganic and organometallic chemistry, cluster science, surface science, catalysis) and to expose young researchers at an early stage of their career to the several conceptual frameworks that currently contribute to the area. The fundamental concern of the ASI will be the nature of the microscopic interactions between metal atoms (clusters, surfaces) and ligands (atoms, molecules, adsorbates, reagents, products) and the changes in these interactions during physical and chemical transformations. TOPICS AND LECTURERS: Ab Initio Theory: K. Morokuma (Emory University, USA) V. Staemmler (University of Bochum, Germany) Density Functional Theory: N. Russo (Universita della Calabria, Italy) D.R. Salahub(Universite de Montreal, Canada) Semi-empirical Theory: M. Mingos (Imperial College, UK) M.C. Zerner (University of Florida, USA) Complexes P. Braunstein (Universty of Strasburg, France) R.J. Puddephatt (University of Western Ontario, Canada) Clusters: P. Armantrout (University of Utah, USA) P. Hackett (Ottawa, Canada) M. Moskovits (University of Toronto, Canada) Surfaces: S. Ceyer (MIT, Cambridge, USA) H.J. Freund (University of Bochum, Germany) Catalysis: D.W. Goodman (Texas A& M University, USA) G.M. Zhidomirov (Novosibirsk, Russia) SPECIAL RESEARCH SEMINARS AND POSTER SESSIONS: In addition to the lectures, ample time will be reserved for a series of special research seminars (45+15 minutes talk), poster sessions, round tables, computer simulations, tutorials and informal discussions. GENERAL INFORMATION A NATO ASI is an international "summer school". Lectures are aimed at the postdoctoral level. The ASI students may be senior graduate students, postdoctoral fellows, university faculty members, government or industrial researchers. Attendance will be limited to about 80 students chosen on the basis of their interest and contributions to the subject area, the potential benefit to them and to the ASI from their attendance, and so as to achieve a balance of nationalities. Tuition: There will be no tuition fees for participants from academic institutions. Participants from industry will be asked to pay a tuition fee of $US 300 or, better, to have their companies make a more substantial contribution to the school (with appropriate recognition in the program and publication). Room and Board: Lodging will be at the Grand Hotel San Michele. With only a few exceptions, rooms will be assigned double occupancy. The cost of room and full board for the 12 nights is 1 100 000 Italian Lire (about $US 850). It is hoped that participants' institutions will cover most or all of the living expenses. However, the grant from NATO and other support should allow significant subsidies to those who would otherwise be unable to attend. Travel support: There is a possibility of limited travel support for those who would otherwise be unable to attend. Site: The meeting will take place at the Grand Hotel San Michele in Cetraro, Calabria, a beautiful hotel on the sea with all conveniences, a private beach, and a well-earned reputation for their meals. The closest airport is at Lamezia about an hour's flight south of Rome. A bus service will be arranged from Lamezia to the ASI site, with stops at Paola for those who arrive by train (4 hours from Naples; Naples is 2 hours by train from Rome). Cars may be rented at Lamezia. Besides the breathtaking beaches, mountains and sea-scapes, a short trip may be made to Reggio Calabria(an hour and a half by car) and the famous archaeologicalmuseum (the Riaci bronzes are nothing short of magnificent) and a short boat ride from there to Sicily or the Aeolian Islands with their active volcanoes and more superb beaches. APPLICATION: There is no special application form. Those wishing to attend should send a letter by normal mail or, better, by fax or electronic mail. This should specify: i) date and place of birth, together with present nationality ii) academic qualifications iii) present position and place of work iv) a BRIEF statement of ongoing research and publications relevant to the theme of the ASI v) number of publications and a (1-PAGE MAX.) list of the most recent or most important vi) students and postdocs should also have sent a brief letter from their research director supporting their attendance vii) those requesting financial aid should state how much and provide a brief justification. THE CLOSING DATE FOR APPLICATIONS IS MAY 30,1994. After that date, applications will be reviewed on a space-available basis. Please send one copy of application letters to: Prof. Nino Russo (NATO-ASI Director) Dipartimento di Chimica Universita della Calabria I-87030 Arcavacata di Rende (CS) ITALY Tel: 39-(0)984 49 21 06 Fax: 39-(0)984 49 20 44 E.M.: RUSSO@CSFISI.CINECA.IT [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.09.05 HIGH RESOLUTION MOLECULAR SPECTROSCOPY XIII INTERNATIONAL CONFERENCE ON HIGH RESOLUTION MOLECULAR SPECTROSCOPY POZNAN 94 SEPTEMBER 5 - 9, 1994 International Steering Committee: Local Organization Committee: Address: J. T. Hougen - Chairman M. Betrancourt G. Di Lonardo V. Tyuterev M. Winnewisser J. Konarski - Chairman J. Galica J. Koput M. Kreglewski J. Rychlewski Grunwaldzka 6 PL 60-780 Poznan, Poland Tel. (+4861) 699-181 ext. 455 Fax. (+4861) 658-008 E-mail: poznan94@PLPUAM11.BITNET SECOND CIRCULAR Dear Colleague, This circular gives further information about the XIII International Conference on High Resolution Molecular Spectroscopy at Poznan, Poland, in September 1994. The Conference will be located at the facilities of the Adam Mickiewicz University in Poznan. I. Scientific program: 1. The meeting will last five days and the scientific program covers a broad field of modern theoretical and experimental vibrational-rotational high resolution spectroscopy. Two sessions will be held each day, morning and afternoon, except Tuesday afternoon when the excursion is planned. All sessions will be plenary. 2. The following invited speakers have already confirmed their participation in the meeting: M. S. Child J. Demaison J. M. Flaud L. Fusina J. T. Hougen H. Jones G. Pierre V. Spirko W. Stahl W. T. Raynes B. Winnewisser 3. The contributions can be presented at poster sessions or as short ( 15 minutes) talks. The Organizing Committee can not guarantee that all wishes will be fulfilled. II. Abstracts: Each abstract should be printed on a single page of A4 paper (21 x 29.7 cm), headed with the title, name(s), affiliation and mailing address of the Author(s). The name of the Author who will attend the meeting should be underlined. For the detailed information see the attached sheet. Two copies of your abstract should be received by the Local Organizing Committee at Poznan before May 15th, 1994. III. Participation fee (in USA $): regular fee $ 150,- reduced fee for students (please do not forget your student ID) $ 60,- fee for accompanying persons $ 120,- This fee covers: organization of the meeting, printing of the book of abstracts, refreshment on Sunday evening September 4th, excursion with banquet on Tuesday, cultural event on Thursday evening. The fee for accompanying persons covers also two additional excursions. IV. Accommodation: 1. At the University dormitory "Jowita" (200 m from the main University building where the meeting will be held): - single room (two rooms share a bathroom) $ 10,- per night (including breakfast) - meals (lunch and dinner) in the cafeteria $ 10,- per day (i.e. $ 5,- per meal) 2. At the hotels: within the walking distance from the main University building there are hotels at $60 - 120 per night (including breakfast). For those who will pay the registration fee a reservation in the hotels can be made (in general the withdrawal of the reservation is difficult). 3. The accommodation and meals should be paid upon the arrival in Poznan at the Conference Office at the "Jowita" dormitory. V. Payment: - participation fee should be paid in the USA $ before May 15th, 1994, to the following account: UAM Poznan, Poland WBK VI O/Poznan 356224 - 4721 - please indicate the purpose: XIII HRMS 249.30.202 - If you forget to indicate the purpose we may have problem in locating your payment. The third circular will be distributed before the end of June. Looking forward to see you in Poznan, the Local Organizing Committee will appreciate your observance of the deadlines. -------------------------------------------------------------------- Poznan is located in the western part of Poland, 300 km west of Warsaw, east of Berlin, and north of Prague. It 1300 km west of Moscow and 1400 km east of Paris. How to reach Poznan? (a) by plane - Poznan has connection to many cities in Europe and America through the Warsaw airport. The local airport offers direct connection to Dusseldorf. (b) by train - Eurocity network connects Poznan with main cities in Europe. There are two fast trains per day from Moscow, St.Petetersburg, and one from Brussels, Koln, Kiev, Vilnius, Budapest and Prague. (c) by car - from Berlin 240 km ( highway 30/E2), from Prague 425 km (route E67/8 to Wroclaw and route NR 5 from Wroclaw to Poznan) REGISTRATION FORM (should be returned before May 15th, 1994) Surname (Mr, Ms): First name: Number of accompanying persons: Affiliation: Address: Phone: Fax: E-mail: Title of the contribution: Desired form of the contribution: Poster Oral Reservation of the accommodation: from .............. to .............. September 1994: a) in the hotel ( single, double, ............... room) yes no Price range in USA $ per person: ................................ b) in the "Jowita" dormitory yes no (for accompanying person a separate room will be reserved) Reservation of meals: lunch Mo Tu We Thu Fri dinner Mo Banquet We Thu (The cost of banquet is included in the participation fee.) I have transferred a total of USA $ ............ on (date) to your account. Other wishes: ...................................... Signature [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.09.06 Vector and Parallel Processors in Computational Science Date: Sept. 6 - 8, 1994 In article 28955@sparky.sterling.com, conpar94@risc.uni-linz.ac.at (CONPAR 94) writes: > > CONPAR 94 - VAPP VI > > Johannes Kepler University of Linz, Austria > September 6-8, 1994 > > > First Announcement > and > Call For Papers > > >The past decade has seen the emergence of two highly successful series of >CONPAR and of VAPP conferences on the subject of parallel processing. The >Vector and Parallel Processors in Computational Science meetings were held in >Chester (VAPP I, 1981), Oxford (VAPP II, 1984), and Liverpool (VAPP III, >1987). The International Conferences on Parallel Processing took place in >Erlangen (CONPAR 81), Aachen (CONPAR 86) and Manchester (CONPAR 88). In 1990 >the two series joined together and the CONPAR 90 - VAPP IV conference was >organized in Zurich. CONPAR 92 - VAPP V took place in Lyon, France. > >The next event in the series, CONPAR 94 - VAPP VI, will be organized in 1994 >at the University of Linz (Austria) from September 6 to 8, 1994. The format of >the joint meeting will follow the pattern set by its predecessors. It is >intended to review hardware and architecture developments together with >languages and software tools for supporting parallel processing and to >highlight advances in models, algorithms and applications software on vector >and parallel architectures. > >It is expected that the program will cover: > >* languages / software tools * automatic parallelization and mapping >* hardware / architecture * performance analysis >* algorithms * applications >* models / semantics * paradigms for concurrency >* testing and debugging * portability > >A special session will be organized on Parallel Symbolic Computation. > >The proceedings of the CONPAR 94 - VAPP VI conference are intended to be >published in the Lecture Notes in Computer Science series by Springer Verlag. > >This conference is organized by GUP-Linz in cooperation with RISC-Linz, ACPC >and IFSR. Support by GI-PARS, OCG, OGI, IFIP WG10.3, IEEE, ACM, AFCET, CNRS, >C3, BCS-PPSG, SIG and other organizations is being negotiated. > >Schedule: > >Second Announcement and Final Call for Papers October 1993 >Submission of complete papers and tuturials Feb 15 1994 >Notification of acceptance May 1 1994 >Final (camera-ready) version of accepted papers July 1 1994 > >Paper submittance: > >Contributors are invited to send five copies of a full paper not exceeding 15 >double-spaced pages in English to the program committee chairman at: > > CONPAR 94 - VAPP VI > c/o Prof. B. Buchberger > Research Institute for Symbolic Computation (RISC-Linz) > Johannes Kepler University, A-4040 Linz, Austria > Phone: +43 7236 3231 41, Fax: +43 7236 3231 30 > Email: conpar94@risc.uni-linz.ac.at > >The title page should contain a 100 word abstract and five specific keywords. > >CONPAR/VAPP also accepts and explicitly encourages submission by electronic >mail to conpar94@risc.uni-linz.ac.at. Submitted files must be either > >* in uuencoded (preferably compressed) DVI format or >* in uuencoded (preferably compressed) Postscript format > >as created on most Unix systems by > >cat paper.dvi | compress | uuencode paper.dvi.Z > paper.uue > > >Organising committee: > >Conference Chairman: Prof. Jens Volkert >Honorary Chairman: Prof. Wolfgang Handler >Program Chairman: Prof. Bruno Buchberger >Members: Alfred Spalt, Wolfgang Schreiner >Conference Address: > > University of Linz, > Dept. of Computer Graphics and Parallel Processing (GUP-Linz), > Altenbergerstr. 69, A-4040 Linz, Austria > Tel.: +43-732-2468-887 (885), Fax.: +43-732-2468-10 > Email: conpar94@gup.uni-linz.ac.at > >Provisional program committee: > >Chairman: Buchberger B. (A) >Burkhart H. (CH), Cosnard M. (F), Delves L.M. (UK), Ffitch J. (UK), Haring G. >(A), Hong H. (A), Jesshope Ch. (UK), Jordan H.F. (USA), Kaltofen E. (USA)., >Kleinert W. (A), Kuchlin W. (D), Parkinson D. (UK), Miola A. (I), Mirenkov N. >(J), Muraoka Y. (J), Reinartz K.D. (D), Steinhauser O. (A), Wait R. (UK), Wang >P. (USA)., Zinterhof P. (A) > >Reply Form: > >We encourage you to reply via e-mail, giving us the information listed below. >If you do not have the possibility to use e-mail, please copy the form below >and send it to the conference address. > > > > CONPAR 94 - VAPP VI > Reply Form > > >Name:..................................First Name................Title........ > >Institution:.................................................................. > >Address:...................................................................... > >Telephone:.....................Fax:...........................E-Mail:......... > >Intentions (please check appropriate boxes) > > o I expect to attend the conference > o I wish to present a paper > o I wish to present at the exhibition (industrial / academic) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.09.08 Modelling Photochemical Reactivity Date: Sep. 8-13, 1994 European Science Foundation Research Conference on ***************************************************************************** Theoretical Models of Chemical Reactivity: Modelling Photochemical Reactivity ***************************************************************************** San Feliu de Guixols (near Barcelona) Spain 8-13 September 1994 Chairman M.A. Robb (London) Vice-chairmam F. Bernardi (Bologna) Advisory Committee P-O. Lowdin (Uppsala), J. Bertran (Barcelona), P.v R Schleyer (Erlangen,WATOC) Scope of the meeting This is the second meeting in the series Theoretical Models of Chemical Reactivity. The objective of the series is to provide a 'survey' of current applications of modern theoretical and computational methods to different aspects of chemical reactivity. The first meeting was held in the same location 2 years ago on the subject Modelling Organic Reactivity in Solution. This second conference is centred on the problem of modelling photochemical reactions. The meeting brings together experimentalists and theoreticians to discuss the ways in which experimental and computational tools can be integrated to study important photochemical processes. Several facets of this problem will be discussed in the light of the participants experience and recent results ranging from small molecule studies through to photobiology. The understanding of the intimate mechanism of photochemical reactions is a topic of great current scientific interest. New computational and experimental methods have recently been applied to many photochemical problems and are leading to accurate mechanistic information. On the one hand the theoretical chemist is now providing detailed potential energy surfaces for the excited states including the location of intermediates and conical intersections. These surfaces may be used to provide realistic simulations of the excited state dynamics. On the other hand, new experiments are now generating detailed information about the course of photochemical reactions. It has recently been possible to gain insight in the nature of the photochemically active excited state and time-evolution of organic species. These experiments are carried out in a variety of conditions ranging from solution to matrix isolation and cool jet. Biological molecules are also being investigated with modern time-resolved spectroscopic techniques. As a consequence, a wealth of new experimental data is being generated that needs to be complemented with a mechanistic interpretation. The meeting will be of interest to the theoretician who is interested in photochemical problems and the experimentalist who is interested in providing the stimulus for theoretical work or who may be carrying out theoretical work himself. Topics to be included Computation of Excited State Potential Energy Surfaces. Dynamics in the region of Conical Intersections. Computation of Electron-Transfer Processes. Accurate Computation of Excitation Energies. Photochemistry in Biological Systems. Far UV methods, Laser Flash Photolysis, Matrix Isolation Techniques. Time-Resolved Spectroscopic Methods. Applications of modern computational and experimental methods to photochemical reactions in organic (isomerization of Polyenes, Aromatic Systems,a,b-enones, Aza-compounds, electron transfer etc.) and biological (Rhodopsin, Vitamin D, Photoreceptors, etc.) systems. ******************************************************************* A POSTER SESSION AND ROUND TABLE DISCUSSIONS WILL ALSO BE ORGANIZED ******************************************************************* INVITED SPEAKERS INCLUDE J. Michl USA University of Colorado at Bolder W. Leigh CDN Mc Master University Hamilton M. Squillacote USA Auburn University, Alabama A. Warshel USA University of Southern California Los Angeles R. A. Mathies USA University of California Berkeley, California D. Philips GB Imperial College, London M. Merchan E Universitat de Valencia, Valencia K.V. Mikkelsen DK University of Copenhagen R. Wilbrandt DK Ris National Laboratory, Roskilde M. Olivucci I Universita di Bologna F. Zerbetto I Universita di Bologna R. Bonneau F Universite de Bordeaux J-P. Malrieu F Universite Paul Sabatier W.J. Buma NL University of Leiden J. Cornelisse NL Leiden University J.W. Verhoeven NL Universiteit van Amsterdam W. Adam D Universitt Am Hubland Wrzburg K. Schaffner D Max Planck Institute fr Kohlenforschungund Strahlenchemie,Ruhr H. Koppel D Universitt Heidelberg V. Bonacic- Koutecky D Frie Universitat Berlin Further Information ******************** The conference is part of a programme of meetings organized by the European Science Foundation and is also supported by WATOC. The conference fee is estimated to be 3300FF. Some funds are available to assist young researchers and those from less favoured regions of Europe. Application forms and further information from Caroline Grimont, European Science Foundation, 1 Quai Lezay-Marnesia, 67080 Strasbourg France, telephone +33-88767135 FAX +33-88366987 informal enquiries to Professor M. A. Robb, Chemistry Department, King's College London, Strand, London WC2R 2LS, UK, telephone +44-71-873-2098 FAX +44-71-873-2810, e-mail UDCA700@bay.cc.kcl.ac.uk [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.09.29 2nd European Congress of Pharmaceutical Sciences Date: Sept. 29 - Oct. 1, 1994 2nd European Congress of Pharmaceutical Sciences 29th September - 1st October, 1994 Berlin, Germany ------------------------------------------------------------------------------- The 2nd European Congress of Pharmaceutical Sciences will take place in Berlin, Germany from September 29 to October 1, 1994. The programme will consist of 4 Plenary Trend Lectures and 14 Parallel Symposia on current topics in pharmaceutical sciences to be presented during three days. Short communications and poster sessions will complement the programme. The expected number of participants is approximately 1000. ------------------------------------------------------------------------------- Programme, registration form and further information can be obtained from: Apothekerhaus Carmerstrasse 3 10623 Berlin Germany Tel: (49) 30-3135091 Fax: (49) 30-3123081 ------------------------------------------------------------------------------- Congress Schedule Thursday September 29, 1994 Plenary Lecture J. Drews The evolution of biomedical science and the future of drug design Parallel Symposium 1 Enzymes as targets for drug development A.W. Alberts Recent approaches to cholesterol biosynthesis inhibition R.W. Hartmann Selective inhibition of steroidogenic P450 enzymes: Current status and future perspectives Parallel Symposium 2 Drug targeting D.J.A. Crommelin Targeting of peptide and protein drugs H.P. Merkle New aspects of pharmaceutical dosage forms for controlled drug delivery of peptides and proteins Parallel Symposium 3 Alternative methods to animal experimentation A. Cordier Strategy of using in vitro tests in preclinical safety testing B. Garthoff The use of transgenic animals in drug research Parallel Symposium 4 Pharmaceutical impact on chronic disease therapy R. Paoletti Combined drug therapy and the prevention of cardiovascular diseases J. Urquhart Compliance as a major determinant for the success of chronic drug treatment J.C. Aschoff Physostigmin for cerebellar ataxia's: The phantasies of a clinical neurologist and the real problems in developing a legalized therapeutic system (TTS) Friday September 30, 1994 Plenary Lecture E. De Clercq Trends in drug development for the treatment of AIDS Parallel Symposium 5 Receptor selectivity and drug development J.-C. Schwartz Molecular biology of receptors and drug design T.W. Schwartz Molecular mechanism of agonists and antagonists on neuropeptide receptors Parallel Symposium 6 Computer based methods in pharmaceutical sciences G. Folkers Modelling of ligand-protein interaction complexes as a basis of drug design Y.C. Martin Utility and challenges of 3D databases in new drug discovery Parallel Symposium 7 Overcoming biological barriers C. Laboisse Intestinal cell culture models H. Lennernas Gastrointestinal absorption mechanisms: A comparison between animal and human models Parallel Symposium 8 Non invasive techniques in drug development P. Hartvig PET-illuminating in vivo drug disposition C.G. Wilson Application of gamma scintigraphy to modern dosage form design M. Rudin In vivo magnetic resonance imaging and spectroscopy in pharmacological research: Applications to drug development and profiling Parallel Symposium 9 Pharmacoeconomics - a perspective on drug cost and drug benefit B. Joensson Health economics - what is it about? M.F. Drummond Health economic evaluation and reimbursement of pharmaceuticals G. Kobelt-Nguyen Health economics - an industry perspective Saturday October 1, 1994 Plenary Lectures J. Feijen The impact of biomaterials on pharmacists to drug research Y. Torud Contributions of European pharmacists to drug research Parallel Symposium 10 New approaches in drug synthesis P. Krogsgaard-Larsen Agonists, partial agonists and antagonists at GABA and glutamate receptors in Alzheimer's disease: Chemistry and pharmacology K.T. Wanner Chiral N-acyliminium ions as new tools in the asymmetric synthesis of CNS-active compounds Parallel Symposium 11 Antioxidants and cell protection S. Orrenius Intracellular oxidative processes and cell killing C. Galli Natural antioxidants, lipid peroxidation and platelet/leukocyte functions Parallel Symposium 12 Prediction of drug metabolism D.A. Smith Chemistry and enzymology: Their use in the prediction of human drug metabolism W. Taeschner Prediction of genetic variation of drug metabolism Parallel Symposium 13 Plant metabolites as models for modern drug research W.F. Fleck Benzo[a]naphthacenequinones from microorganisms as models of modern drug research W. Kubelka Constituents of higher plants as models for modern drug research M. Tanker Certain Anatolian plants and their constituents influencing drug disposition Parallel Symposium 14 New opportunities for near infrared (NIR) spectrometry in pharmaceutical and biomedical analysis C. van der Vlies The use of NIR spectrometry in the pharmaceutical control laboratory M. Josefson New opportunities with NIR spectrometry in the analysis of dosage forms R.A. Lodder NIR-Spectrometric imaging ------------------------------------------------------------------------------- [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From news@rrzs3.rz.uni-regensburg.de Thu Jun 16 09:44:28 1994 Subject: 95.09.25 Electronic and Vibronic Transitions in Metal Complexes Date: 16 Jun 1994 13:42:39 GMT Regarding the following workshop please contact the organizers directly. Electronic and Vibronic Transitions in Metal Complexes - Theory and Optical Spectra - Second Workshop 25. Sept. to 28. Sept. 1994 Elmau Castle, Oberbayern Deadline: June 30, 1994 Organizers: H. Yersin Institut fuer Physikalische und Theoretische Chemie Universitaet Regensburg D-93040 Regensburg Tel. 0941 - 943 4464 Fax 0941 - 943 4488 J. Degen Institut fuer Theoretische Chemie Universitaet Duesseldorf D-40225 Duesseldorf Tel. 0211 - 311 3208 Fax 0211 - 311 3085 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.10.06 High Performance Simulation in Combustion and Environment Date: Oct. 6-7, 1994 Combustion, Environment, and Heating Technology -- The Role of High Performance Simulation Ohio Supercomputer Center Columbus, Ohio - A meeting sponsored by the IEEE Computer Society (Scientific Supercomputing Subcommittee) and the Society of Industrial and Applied Mathematics (SIAM) Activity Group on Supercomputing. CALL FOR PAPERS In light of the emerging advances in combustion technology and its benefit to United States industry and science, the Program for Computational Reactive Mechanics (PCRM) at the Ohio Supercomputer Center has organized this meeting in Columbus, Ohio, on October 6- 7, 1994. Nationally recognized participants from academia, industry, and national laboratories will report on the state of the art in combustion technology, heating equipment technology, environmental impact of combustion, and advances in high performance computing. The participants will share ideas and explore the role of high performance simulation to advance the technology for combustion, environment, and heating. +++ A Preliminary Program +++ Topics for the meeting include but not limited to: -- High Performance Computing -- Computing Reactive Flows on High Performance Computers -- Computing Combustion Kinetics on High Performance Computers -- Computing Energy Transport on High Performance Computers -- High Performance Simulations for Heating Equipments (Furnaces) -- New Combustion Technologies -- Two sessions for contributed presentations in oral and poster format. +++ A partial list of invited speakers: 1. Dr. Martha A. Krebs, Director, Office of Energy Research 2. C. W. Garret, DOE Fossil Energy 3. Don Hardesty, Sandia Combustion Lab 4. L.A. Ruth, Pittsburgh Energy Technology Center 5. Tom O' Brien, Morgantown Energy Technology Center 6. P. J. Smith, U of Utah 7. R.H Essenhigh, The Ohio State University 8. C.W. Westbrook, Lawrence Livermore National Lab 9. Bernie Alder, Lawrence Livermore National Lab 10. Dr. W.A. Fiveland, Babcock & Wilcox 11. Software Vendors for Reactive Mechanics (Exhibition) Selected papers will be considered for publication in The Journal of Supercomputing. Abstracts and highlights of presentations will be available, in both hardcopy and electronic versions, to attendees and the combustion community. The Ohio Supercomputer Center will archive the proceedings on its information server for easy electronic retrieval from around the globe. Announcements of this meeting and its results will be posted to appropriate news groups and organizations. +++ Who should attend and participate: Combustion scientists and engineers, computational and computer scientists, environmentalists, managers and R&D personnel in the industry and government, and faculty, researchers, and students from academia who are interested in high performance simulations of reactive processes. +++ Background Industrial productivity and product quality of our nation rely upon available clean energy. Combustion provides 91 percent of the useful energy and we use 75 percent of the energy for heating operations in industry. Pollutants from combustion are responsible for a major portion of environmentally deleterious atmospheric compounds in the form of NOx, SOx, COx, soot, and other incombustible metallic and non-metallic compounds. U.S. industries need to place a high priority on energy use efficiency, productivity, and product quality. Incorporating new designs and technologies, or commercial scale retrofits requires detailed and comprehensive performance analyses of new technologies. High performance computing simulations with mega- and teraflops computing will be useful in evaluating the impact of new designs of combustion and heating equipment on productivity and the environment. Successful computer modeling on smaller computing architectures has paved the way for these applications to progress to supercomputing environments. High performance computing will afford detailed and comprehensive analyses for industry to make the decisions for new technologies. +++ How to Contribute: Contributed presentations in poster format are invited in areas consistent with the conference theme. A 1-page abstract typed single-spaced on 8-1/2" x 11" bond paper must be submitted, including title of presentation, author(s) names and affiliations, postal and e-mail addresses, telephone and fax numbers. In a poster format, presentation materials are displayed using 8-1/2" x 11" sheets mounted on a standard poster board (22" x 28"). Poster boards will be available at the conference. +++ Electronic Mail Response and Submission: If you prefer, you may respond to this call for papers and/or submit your one-page abstract by electronic mail to "pcrm@ccl.net". An ASCII version of the reply card is included in this message, available by anonymous ftp from "ftp.ccl.net" in the directory "/pub/pcrm", or through the PCRM Mosaic Server (URL: http://www.ccl.net/pcrm.html). You may submit abstracts in hard copy if you wish. Mail it to: PCRM Attention Cheryl Johnson, Conference Coordinator Ohio Supercomputer Center 1224 Kinnear Road Columbus, OH 43212-1163. You may also fax your submission to (614) 292-7168, attention Cheryl Johnson, Conference Coordinator. +++ TIMELINE: July 31, 1994: Deadline for Abstract submission August 1, 1994: Conference Registration Materials available August 31, 1994: Abstract Selection Completed September 23, 1994: Early Registration Deadline October 6-7, 1994: Conference in Columbus, Ohio, on the campus of The Ohio State University For up-to-date information for all of PCRM's upcoming conference information, point your Mosaic client to: http://www.ccl.net/pcrm.html. To call for information: Dr. Moti Mittal, 614-292-9248 ######################################################## RESPONSE FORM ######################################################## ++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Combustion, Environment, and Heating Technology -- The Role of High Performance Simulation October 6-7, 1994 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++ _____ I am interested in giving a contributed presentation. Enclosed is a one-page abstract. The enclosed abstract relates to this topic: ______________________________ _____ I am interested in attending the conference. Please send registration materials when available. Last Name:____________________________________________ First Name/Middle Initial:____________________________ Title:________________________________________________ Organization:_________________________________________ Department:___________________________________________ Address:______________________________________________ City:_________________________________________________ State:________________________________________________ Zip:_______________________ Telephone:_________________ Fax:_______________________ e-mail:_______________________________________________ ######################################################## return to: pcrm@ccl.net Cheryl Johnson, Conference Coordinator 614-292-9248 614-292-7168 - fax cjohnson@ccl.net [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.10.17 Scientific Visualization with AVS Date: Oct. 25 - 30, 1994 Scientific Visualization Training for Professionals in Research and Industry ********************************************************************** Visualizing Your Data with AVS.....................October 17-18, 1994 Writing AVS Modules................................October 19-20, 1994 Visualizing Chemistry Using AVS.......................October 21, 1994 ********************************************************************** Visualizing Your Data with AVS October 17-18, 1994 The course is an introduction to visualization and the Application Visualization System (AVS). As such, no prior experience with either will be expected. However, basic experience with UNIX(TM) and X Windows(TM) will be necessary. The course goal is to teach researchers how to visualize their own data using AVS. Attendees are welcome to bring their own data sets to the course so that they can leave with an AVS visualization of their own work. Bringing your own data is recommended, but not required, as there will be example datasets to work with. Guidelines for bringing your data will be provided to registered attendees. The course will include laboratory exercises on the material presented during the lectures, along with an optional extended laboratory each day from 5-7p.m., during which you can work on your own visualization. ************************************************************************ Writing AVS Modules October 19-20, 1994 This course is an intermediate/advanced level course that provides all the knowledge necessary to create your own customized AVS modules. Students should have taken the "Visualizing Your Data with AVS" course (see above) or have the equivalent experience. Students should also have a working knowledge of either C or FORTRAN, although C is preferred. Basic experience with UNIX(TM) and X Windows(TM) is necessary. The course includes laboratory exercises on the material presented during the lectures, along with an optional extended laboratory each day from 5-7p.m., during which you can work on your own visualization. ************************************************************************ Visualizing Chemistry Using AVS October 21, 1994 This course focuses on the application of AVS to computational chemistry research. The course goal is to teach researchers how to generate input deck for, display and analyze data from computational chemistry programs such as Gaussian, MOPAC and DMol, using available AVS modules such as Chemistry Viewer, and NCSC Chemistry Modules. Students should have taken the "Visualizing Your Data with AVS" course (see above) or have the equivalent experience. The course includes laboratory exercises on the material presented during the lectures, along with an optional extended laboratory each day from 5-7p.m., during which you can work on your own visualization. ************************************************************************** REGISTRATION For further registration information or registration confirmation, contact the Training Registrar through e-mail to registrar@mcnc.org or by calling 919-248-1133. Please fill out a separate form for each attendee. Registration is first-come-first-served based upon receipt of payment and this completed form. Attendance will be limited to 15 due to the number of machines available in the training lab (one per student). Cancellations must be made at least two weeks prior to course starting date to receive a refund. Lunch and refreshments will be provided. *************************************************************************** REGISTRATION FORM ATTENDEE INFORMATION NAME: ORGANIZATION: STREET: CITY: STATE: ZIP: TELEPHONE: FAX: EMAIL: DIETARY REQUIREMENTS: I would like to attend the followin courses (please circle or underscore applicable prices based on company type listed below): A B C D Visualizing Your Data w/AVS October 17-18, 1994 $500 $600 $600 $700 Writing AVS Modules October 19-20, 1994 $500 $600 $600 $700 Visualizing Chemistry Using AVS October 21, 1994 $250 $300 $300 $350 Type of company: A= MCNC Partner* and Government or Nonprofit Organization B= MCNC Partner* and For-Profit Company C= Nonpartner and Government or Nonprofit Organization D= Nonpartner and For-Profit Company * Attendees employed and enrolled by a company having a partnership affiliation agreement with MCNC. This includes sponsors of the IAC, Supercomputing Collaborative Research Partnerships, and MCNC affiliated companies. PAYMENT METHOD: _____ Check or Money Order (make payable to MCNC) _____ Purchase Order (Please attach) MAIL COMPLETED FORM TO: MCNC - AVS Course Registration Attn: Training Registrar P.O. Box 12889 3021 Cornwallis Road Research Triangle Park, NC 27709-2889 OR FAX THE COMPLETED FORM TO THE Training Registrar at 919-248-1101 ************************************************************************ HOTEL INFORMATION Students are responsible for making their own hotel reservations. Recommended area hotels are listed below. For additional information or assistance, contact the course registrar at 919-248-1133 . All of the following hotels provide complimentary shuttle service to and from the RDU airport and to and from MCNC. In addition each hotel has dining facilities. A.Best Western/Crown Park 919-941-6066 4620 Miami Blvd. Exit 281 off I-40 Corporate Rate: $81.00-89.00/night Government Rate: $70.00 Facilities: Outdoor pool, sauna, whirlpool, health club B.Guest Quarters 919-361-4660 2515 Meridian Parkway- off Hwy 55 Corporate Rate: $92.00/night Facilities: Indoor/Outdoor pool, whirlpool, sauna, health club, lake with paddleboats C.Holiday Inn 919-941-6000 4810 New Page Road Exit 280 off I-40 Corporate Rate: $72.00-$89.00/night Facilities: Outdoor pool, indoor jacuzzi, sauna, health club D.Residence Inn 919-361-1266 NC 54 & 55 at I-40 (Off of NC55) Corporate Rate: $65.00/night Facilities: Outdoor pool, tennis E.Sheraton Imperial Hotel 919-941-5050 Page Road Exit 280 off I-40 Corporate Rate: $88.00/night Facilities: Arrangement with Imperial Athletic Club next to hotel. Hotel Guests $8/per day **************************************************************** MCNC's North Carolina Supercomputing Center is located at 3021 Cornwallis Road, Research Triangle Park, NC. DIRECTIONS: >From the RDU airport and all points east or west: Take I-40 to the Durham Freeway (exit #279B, also marked NC 147 North and Downtown Durham). Go North on the Durham Freeway and exit at Cornwallis Road. Go through the first traffic light (Past the entrances to Burroughs Wellcome Co.) to the next driveway on the right, which is for MCNC, 3021 Cornwallis Road. *************************************************************** [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.10.25 MOLECULAR REACTION MECHANISMS INVOLVING TRANSITION METALS: Date: Oct. 25 - 30, 1994 Societa' Chimica Italiana and Consiglio Nazionale delle Ricerche INTERNATIONAL SYMPOSIUM ON MOLECULAR REACTION MECHANISMS INVOLVING TRANSITION METALS: Experimental and Theoretical Aspects Florence, October 25-30, 1994 _____________________________________________________________________________ SCOPE. The aim of this symposium is to bring together experimentalists and theoreticians to illustrate important aspects of the reactivity occurring at transition metal centers. This field is of topical importance in chemistry, given the implications for the development of selective processes and the reactions of biological relevance promoted by transition metals. Substantial progress ,may be expected if the explorers of the experimental facts and the pursuers of theoretical ideas can talk to each other by using an unique language. This symbiosis is a primary goal for the chairmen of the symposium and for the Organizing Commitee. The program will consist mainly of topical lectures which alternate between experimental and theoretical viewpoints. There will be opportunities for discussion and poster presentantion for anybody willing to bring their personal scientific contributions. TOPICS OF THE SYMPOSIUM. Among general topics, the following arguments will be prominently addressed: A) Organometallic Chemistry and Catalysis Activation and formation of C-C bonds. Metal-assisted transformations of C1 molecules. Oxidations. Selective hydrogenation reactions. B) Bioinorganic Chemistry Phothosynthesis. Metal-carbon bond homolysis. Oxygen transport and transfer. Electron transfer reactions. C) Theoretical Aspects The status of the art in the qualitative understanding of reactions and their quantitative reproducibility. The relations between structure and reactivity. CONFERENCE ORGANIZATION. The conference is being organized by the Societa' Chimica Italiana and supported by the Consiglio Nazionale delle Ricerche (C.N.R.) The chairmen Dr. Claudio BIANCHINI and Dr. Carlo MEALLI of the Istituto per lo Studio della Stereochimica ed Energetica dei Composti di Coordinazione (CNR, Florence) cooperate with the International Scientific Commette, formed by the following members: Romano Cipollini, Rome (President) Ivano Bertini, Florence Geoffrey Wilkinson, London Fred Basolo, Evanston Luigi Venanzi, Zurich Luis Oro, Zaragoza Oriano Salvetti, Pisa Giovanni Natile, Bari Gian Luigi Casalone, Milano A local Organizing Commettee is formed by: Drs. Alberto Vacca, Andrea Scozzafava, Mario Piccioli and Maurizio Peruzzini (Scientific Secretary). LOCATION. Florence is the well renowned Renaissance town in Tuscany, central Italy (ca. 2hrs from Rome, by train). There is a small local airport connected to the major european cities and the city is directly connected by train with the airport in Pisa (ca. 1hr). The site of the symposium is located in the historical downtown, close to the major monuments and galleries (walk in five minutes to the Uffizi Gallery). SCIENTIFIC PROGRAM. The symposium is intented to provide a Forum for outstanding lecturers highlighting the transition metals as common denominators of the chemical reactivity. The areas of interest will span from Organometallic to Bioinorganic Chemistry and equal opportunities are given to the experimentalists and to the interpreters of the reaction mechanisms through a variety of theoretical approaches. The arrival of the participants is on Tuesday, October 25th. There will be unique daily sessions starting on Wednesday, October 26th and terminating on Sunday the 30th. Each morning and afternoon session will comprise topical lectures (45 min. each) presented from outstanding speakers, alternating between the experimental and theoretical areas. The following have already agreed with enthusiam to present a lecture: Thomas ALBRIGHT (USA) Gilbert BALAVOINE (France) Maurice BROOKHART (USA) Fausto CALDERAZZO (Italy) Maria CALHORDA (Portugal) Ernesto CARMONA (Spain) Ken CAULTON (USA) Paolo CHIUSOLI (Italy) Alain DEDIEU (France) Pierre DIXNEUF (France) Gerhard ERKER (Germany) Odile EISENSTEIN (France) Pier Carlo FANTUCCI (Italy) Carlo FLORIANI (Switzerland) Harry GRAY (USA) Mauro GRAZIANI (Italy) Wolfgang HERRMANN (Germany) Roald HOFFMANN (USA) Peter HOFMANN (Germany) Bernhard LIPPERT (Germany) Claudio LUCHINAT (Italy) Daniel MANSUY (France) Luigi MARZILLI (USA) Mike MINGOS (England) Keiji MOROKUMA (Japan) Tom O'HALLORAN (USA) Guy ORPEN (England) Rinaldo POLI (USA) Warren ROPER (New Zealand) Roberto SANCHEZ-DELGADO (Venezuela) Antonio SGAMELLOTTI (Italy) Alex SHILOV (Russia) Kaz TATSUMI (Japan) Kees VRIEZE (Netherlands) Antonio XAVIER (Portugal) Another vital and significant component of the conference will be the poster session to which contributions are warmly invited. Anyone wishing to offer a scientific contribution should submit not later than March 31 1994 a title and a synopsis to the Scientific Secretariat of the symposium, Dr. Maurizio Peruzzini, ISSECC, CNR, Via J. Nardi 39, 50132 Florence, Italy. PROCEEDINGS. The invited lectures and contributed poster papers will be published after refereeing, in an appropriate volume distributed to the participants. HOTEL RESERVATIONS Room reservations will be processed through Signora Leila Tarini CTU-VIAGGI, Via San Gallo 9r, Firenze. Tel 0039-55-283733, FAX 210915 Block reservations have been made at several Hotels of different category (*, **, ***, ****). The special Conference rates will be communicated in the next circular, in early 1994. Due to the long tourist season in Florence, it is recommended to make reservations prior April 30th 1994. PREREGISTRATION AND REGISTRATION. Registration is required for all partecipants to the Conference. A Conference Registration Form must be completed and sent, with the appropriate payment of $300 (students $150, members of the Societa' Chimica Italiana $250) not later than April 30th 1994. A $50 discount is given for preregistrations postmarked until January 31st 1994. Please send your registration form by regular mail or fax to: Societa' Chimica Italiana Viale Liegi 48c 00198 ROME ITALY FAX 0039-6-8548734 (Tel. 0039-6-8549691) Please confirm, as soon as possible, your pre-registration via e-mail to one of the addresses listed below: mealli@cacao.issecc.fi.cnr.it bianchin@cacao.issecc.fi.cnr.it peruz@cacao.issecc.fi.cnr.it FURTHER INFORMATION. Additional information including details of the programme will be sent to all who have notified their interest in the conference by writing to one of the chairmen, Dr. Claudio Bianchini or Dr. Carlo Mealli or to the Scientific Secretary of the Symposium. Dr. Maurizio Peruzzini: Postal Address: ISSECC-CNR Via J. Nardi 39 50132, Florence Italy Telephone: 0039-55-245990 or 2346653 Fax 0039-55-2478366 E-mail addresses: bianchin@cacao.issecc.fi.cnr.it --- mealli@cacao.issecc.fi.cnr.it -- peruz@cacao.issecc.fi.cnr.it -- _____________________________________________________________________________ REGISTRATION FORM INTERNATIONAL SYMPOSIUM ON MOLECULAR REACTION MECHANISMS INVOLVING TRANSITION METALS Experimental and Theoretical Aspects Form for REGISTRATION (not later than April 30 1994) and/or PRE-REGISTRATION (immediately) Mail, or Fax Registration to: Rita Bugliosi Societa' Chimica Italiana Viale Liegi 48c 00198 ROME ITALY FAX 06-8548734 E-mail Pre-Registration to: mealli@cacao.issecc.fi.cnr.it or peruz@cacao.issecc.fi.cnr.it name (as it will appear on the badge) Last:___________________________ First: _________________________ Organization (as it will appear on badge) _________________________________________ Mailing Address: _________________________ ____________________________________ ____________________________________ ____________ ____________________________________ City _____________________ Zip Code ______________State ________ Telephone Number: (____)___________ Fax Number: (___)____________ Electronic mail address: ________________________________________ I may be accompanied by _____ persons. Mode of payment. ____________________ I intend to submit a poster Yes ____ No ____ Abstracts must be received no later than April 30, 1994. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.10.26 2nd. CONFERENCE ON MOLECULAR MODELING Date: Oct. 26 - 28 +---------------------------------------+ | | | 2nd. CONFERENCE ON MOLECULAR MODELING | | | +---------------------------------------+ october 26-28, 1994 Rio de Janeiro, BRAZIL First Announcement ORGANIZER Marco Antonio Chaer Nascimento Instituto de Quimica Universidade Federal do Rio de Janeiro SCOPE The meeting is meant to bring together specialists working on the development and application of molecular modeling techniques to a variety of important problems in chemistry an related areas. CONFERENCE SITE The meeting will be held at the Meridien Hotel which is located in the south part of Rio de Janeiro, by the Copacabana beach. SCIENTIFIC PROGRAM The program will cover the development of force fields and applications of molecular modeling techniques to drug and material design, catalysis, mechanical properties of polymers, blends, protein and surfactant systems modeling. The meeting will comprise invited lectures (60 minutes including discussion), a limited number of contributed papers in form of short oral presentations (15 minutes) and one poster section. LANGUAGE The official language of the conference will be English. No simultaneous translation will be provided. PRELIMINARY LIST OF LECTURES W.A. Goddard III (CALTECH - USA): Atomistic Simulation of Materials M. Blanco (Molecular & Materials Simulation Center - USA): Simulations of Phase Equilibrium in Liquid-Liquid and Solid-Liquid Mistures R. van Santen (Eindhoven University of Technology - The Netherlands): Compu- tational Modeling of Zeolitic Bronsted Acidic Sites K. Esselink (Shell Research BV - The Netherlands): Molecular Dynamics Simu- lations of Model Surfactant Systems C.R. Catlow (The Royal Institute of Great Britain - UK): Computer Modeling of Inorganic Materials A.K. Rappe (Colorado State University - USA): UFF2, a Full Periodic Force Field for Reactivity Studies B. Maigret (Universite' de Nancy I - France): Modeling of G-protein - Coupled Receptor and its Interest for Drug Design CORRESPONDENCE Prof. Marco Antonio Chaer Nascimento Molecular Modeling Meeting Instituto de Quimica da UFRJ Cidade Universitaria, CT, Bloco A, sala 412 21949-900 Rio de Janeiro, RJ - BRAZIL phone: 55-21-5909890 fax: 55-21-2904746 e-mail: chaer@dfq.ufrj.br OR iqg15001@ufrj.bitnet ATTENTION: The second and _last_ announcement will be sent only to those who have completed and returned (by mail, fax or e-mail) the pre-registration form _before_ June 30th, 1994. ----------8><---------------------- cut here -----------------8><-------------- M O L E C U L A R M O D E L I N G C O N F E R E N C E Rio de Janeiro, 26-28 October, 1994 PRE-REGISTRATION FORM Last Name First Name Title Institution Address Telephone: Fax: E-mail: I plan to attend the conference: ( ) YES ( ) NO I plan to present a contribution: ( ) Poster ( ) Short Oral Communication Title: [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.10.30 NMR as a Structural Tool for Macromolecules Date: Oct. 30 Nov. 1, 1994 NMR as a Structural Tool for Macromolecules:current status and future directions Place: Indiana University -Purdue Unversity Indianapolis Deadline: Aug,1 , 1994 Tel:(317)278-1263 FAX:(317)274-2393 e-mail:PADMINI@INDYVAX.IUPUI.EDU Information from Uli who has the application form [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.11.11 CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY Date: Nov. 11-12, 1994 Dear Colleague: We are pleased to announce the 3rd conference on CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY. The symposium organized by Jackson State University will cover all areas of Computational Chemistry as well as Quantum Chemistry. The local host of the conference is US Army Engineer Waterways Experiment Station in Vicksburg. The meeting will be held at the Holiday Inn of Vicksburg (40 miles west from Jackson), Mississippi on November 11 & 12, 1994. The format consists of a series of plenary lectures and poster presentations on Friday and Saturday followed by a banquet on Saturday evening. In addition a welcoming reception and poster presentations are scheduled on Friday night. There will be talks covering applications as well as theory. We are planning to publish extended abstracts (up to 4 pages) of all invited talks and poster presentations. Original scientific contributions will be published in the special issue of the international journal "STRUCTURAL CHEMISTRY". The manuscripts should be submitted in triplicate upon the arrival at the registration desk. The submitted papers will follow the regular refereeing procedure. Enclosed are Announcement Poster, a registration form and a housing information. The deadline for registration and abstract submission is September 15, 1994. Sincerely, Jerzy Leszczynski Address:Jerzy Leszczynski, Jackson State University, Dept of Chemistry, 1400 JR Lynch St., Jackson, MS - 39217. Phone: (601) 973-3482 Fax: (601) 973-3674. E-Mail : jerzy2@iris5.jsums.edu. PROGRAM The program will include invited papers and contributed posters in all areas of Quantum and Computational Chemistry. INVITED SPEAKERS Cary F. Chabalowski US Army Ballistic Research Laboratory Jerzy Cioslowski Florida State University Gernot Frenking Philipps-Universitat Marburg Lionel Goodman Rutgers University Tom Halgren Merck Incorporation Nicholas C. Handy University of Cambridge Eluvathingal D. Jemmis University of Hyderabad Peter Kollman University of California Josef Michl University of Colorado Keiji Morokuma Emory University Steve Scheiner Southern Illionois University Per Siegbahn University of Stockholm Kenneth B. Wiberg Yale University Registration form: 3rd Conference on CURRENT TRENDS IN COMPUTATIONAL CHEMISTRY NOVEMBER 11 & 12, 1994, Jackson, Mississippi 1. NAME: MAILING ADDRESS TELEPHONE: FAX: E-MAIL: 3. If you wish to present a poster, please indicate the title below. All abstracts are due September 15, 1994 (up to 4 pages in length, presenting author underlined, photo-ready quality, in duplicate) to ensure publication in the Conference Materials. TITLE: AUTHORS: 4. Conference materials, special issue of the "STRUCTURAL CHEMISTRY", banquet and reception fee, all meals from breakfast on Friday through dinner on Saturday, cofee and refreshments are included per paid participant. Make checks payable to : JACKSON STATE UNIVERSITY, Department of Chemistry, in accord with the fee structure listed below. Registration fee before September 15, 1994, $120.00 $------- Registration fee thereafter, $ 170.00 $------- Registration fee at student discount, $50.00 $------- 5. HOUSING: The organizers will not make housing reservations. In order to reserve a room at a special conference rate of $55.00 per room call Holiday Inn of Vicksburg, 3330 Clay Street, Vicksburg, Ms-39180. Phone (601)636-4551, Fax:(601)636-4552. The reservation should be arranged with the Holiday Inn before October 15, 1994. I do ------- do not ------- plan to stay at the conference hotel. I do ------- do not ------- plan submit a paper to the special issue of "STRUCTURAL CHEMISTRY" ----------------- signature Please type all entries and return to Jerzy Leszczynski, Department of Chemistry, Jackson State University. P.O.Box 17910, Jackson, MS 39217. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From smb@smb.chem.niu.edu Thu Jun 23 11:13:46 1994 Date: Thu, 23 Jun 94 09:26:57 -0500 From: smb@smb.chem.niu.edu (Steven Bachrach) Subject: 94.11.07 Electronic Computational Chemistry Conference Announcement Date: Nov. 7-18, 1994 Hello all, We would like to announce the first ELECTRONIC COMPUTATIONAL CHEMISTRY CONFERENCE (ECCC) The conference will be held November 7-18, 1994, entirely online, making use of the world-wide web (WWW) for transmitting and viewing the papers and a discussion list for communicating questions and comments about the papers. Some Dates of interest: September 20, 1994 - Abstracts of Papers due October 28, 1994 - Final papers due November 4, 1994 - Final day to register for the conference November 7, 1994 - Conference Begins November 18, 1994 - Conference Ends Everyone is encouraged to participate in some form, either as a presenter or just to view and comment on the proceedings. Those of you without full internet access will still be able to participate, as the papers will be available by anonymous ftp, along with WWW access. Complete information on the conference (including how to register, how to create and submit a paper, etc.) are available by three means: WWW-URL: http://hackberry.chem.niu.edu:70/0/ECCCinformation.html gopher: hackberry.chem.niu.edu port 70 anonymous ftp: hackberry.chem.niu.edu as /pub/ECCCinformation.txt We are pursuing the possibility of publishing the papers and discussions, but nothing has been confirmed at this time. Any comments, questions, or suggestions are welcome! Please send them to me at smb@smb.chem.niu.edu. Thanks, Steve Steven Bachrach Department of Chemistry Northern Illinois University DeKalb, Il 60115 Phone: (815)753-6863 smb@smb.chem.niu.edu Fax: (815)753-4802 [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.11.13 AIChE Annual Meeting Date: Nov. 13-18, 1994 AIChE Annual Meeting San Francisco, CA November 13-18, 1994 One Session on Imaging and Visualization of Microscopic Phenomena Related to Thermophysical Properties Sponsored by Area 1a: Thermodynamics and Transport Properties. We are soliciting papers dealing with the imaging and visualization of microscopic phenomena which are related to thermophysical, rheological, and related properties. Papers dealing with experimental techniques, computer simulations, and theory are welcome. Chair Eric Wallis Phillips Petroleum Company 331A PL Bartlesville, OK 74004 Tel. (918) 661-7956 FAX (918) 662-1097 E-mail epw@ppco.com Send a preliminary abstract (via e-mail if you prefer) to Eric Wallis no later than March 25, 1994. Also, if needed, contact him for Proposal to Present forms. Please include FAX number and E-mail address. SUBMISSION DEADLINES Proposal to Present by March 25, 1994 (Includes Preliminary Extended Abstract) Revised Extended Abstract by August 15, 1994 Final Manuscript by September 19, 1994 *************************************************************** * Dr. Eric P. Wallis * * Computational Chemistry * * Phillips Petroleum Company Office (918)-661-7956 * * 331A PL PRC FAX: (918) 662-1097 * * Bartlesville, OK 74004 email: epw@ppco.com * *************************************************************** [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 94.12.17 Eurasia drug design and comp chem. Date: Dec. 17-21, 1994 There is a Eurasia conference in Kuala Lumpur 17-21 December 1994.It will have sessions on drug design and comp chem. It is sponsored by the Federation of Asian Chemical Societies and the Federation of European Chemical Societies. (contact: IKM fax 60-3-7189909) There are some lovely reorts nearby (eg the Sheraton on the island of Langkawi) for after the conference (I just came back from doing a similar thing!) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 95.01.03 Computer Tools for Molecular Modeling Date: Jan. 3-6, 1995 Call for Papers Computer Tools for Molecular Modeling Hawaii International Conference on System Sciences - 28 Biotechnology Computing Track Maui, Hawaii, January 3 - 6, 1995 Co-chairs: Teri E. Klein, University of California, San Francisco Mark C. Surles, San Diego Supercomputer Center The 28th annual Hawaii International Conference on System Sciences (HICSS-28) announces a call for papers within the Biotechnology Computing Track on the topic of Computer Tools for Molecular Modeling. This minitrack focuses on current research in computer algorithms and systems for molecular modeling, drug design and structural biology. Computer-assisted molecular modeling is a relatively new and rapidly growing field of study. The development and integration of software tools directed at determining, manipulating, analyzing, and visualizing molecular structures are crucial to the success of biotechnology disciplines such as computer-aided drug design. The field is beginning to yield dramatic results as techniques move from theoretical research into practical problem-solving in the real world. This has spurred the development of numerous algorithms and special-purpose computer systems that cross disciplines including graphics, parallel processing, machine learning, neural networks, chemistry, molecular biology, biophysics, combinatorial databases and database design, pattern matching, user-interface design, and statistical methods. This minitrack brings computer scientists, computational chemists, and end users together to discuss novel algorithms and systems useful across these disciplines. We invite researchers working on one or more of the these areas to attend this minitrack which will provide a unique forum for cross-disciplinary collaborations and promises to advance the fields. Papers are invited that describe the design or effective use of computer tools in molecular modeling and computational chemistry. We loosely define "Computer Tools" as algorithms or systems that assist in the overall tasks of modeling. Substantial contributions that are still work in progress will be considered. Suggested topics include, but are not limited to: * molecular graphics techniques, including graphical user interfaces, surface generation and rendering, volume visualization * machine learning techniques in computational biology * systems for discovery and refinement of drugs, including, collaborative problem-solving systems, intelligent assistants, systems that integrate a wide variety of tools * design and use of databases in molecular design * computer tools for molecular modeling and protein engineering, including docking, genetic algorithms, analysis of non-static structures * computer tools for studying structure-activity relationships and homology * methods for assessing the quality of model protein structures * novel algorithms for bioinformatics and sequence alignment The twenty-eighth annual Hawaii International Conference on System Sciences (HICSS) includes a full three day conference track on Biotechnology. The Biotechnology Computing Track provides a forum for the interchange of ideas, research results, and system building activities in all areas of computation related to biology. It includes presentations of original research, tutorials, advanced seminars and a distinguished guest lecture. The conference is sponsored by the University of Hawaii in cooperation with the Association for Computing Machinery (ACM), the IEEE Computer Society, and the Pacific Research Institute for Information Systems and Management (PRIISM). HICSS provides an environment which promotes the interchanging of ideas among its 800-1000 attendees. One day of tutorials precede three days of concurrent talks in these four tracks: Architecture, Information Systems, Software Technology, and Biotechnology Computing. The Biotechnology Track will contain five minitracks covering the following areas: Computational Biology and Parallel Computing Computer Tools for Molecular Modeling Project-Oriented Databases and Knowledge Bases in Genome Research Protein Structure Prediction Stochastic Models and Grammars in Bioinformatics INSTRUCTIONS FOR AUTHORS Manuscripts should be 22-26 typewritten, double-spaced pages in 10 or 12 point type. Please do not send submissions significantly longer or shorter. Papers must not have been previously presented or published, nor currently submitted for journal publication. Once accepted to the conference, a paper may be submitted for journal publication. Each manuscript will be refereed by five reviewers. Manuscripts should include a title page that identifies the title of the paper, the full name(s) of the author(s), affiliation(s), complete mailing and electronic address(es), telephone number(s) and a 300 word abstract of the paper. Due dates -------------- April 30, 1994 An optional (encouraged) 300-word abstract May 17, 1994 Feedback to the author concerning the abstract June 7, 1994 Six copies of the manuscript August 31, 1994 Notification of accepted papers October 1, 1994 Accepted camera ready manuscripts Please send submissions and questions regarding this minitrack on Computer Tools for Molecular Modeling to: Teri E. Klein University of California, San Francisco 513 Parnassus Avenue, Box 0446 San Francisco, California 94143 (415) 476-0663 (415) 502-1755 (fax) klein@cgl.ucsf.edu surles@sdsc.edu Please send questions regarding the other minitracks in the Biotechnology Track to: Lawrence Hunter National Library of Medicine Building 38A, Mail Stop 54 Bethesda, MD 20894 USA (301) 496-9300 (301) 496-0673 (fax) (hunter@nlm.nih.gov) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From anthony.scott@anu.edu.au Tue Jun 21 02:21:46 1994 From: anthony.scott@anu.edu.au (Anthony P Scott) Subject: 95.02.12 6th Australian Conference on Chemical Reaction Dynamics To: CHEMISTRY@ccl.net Date: Tue, 21 Jun 1994 15:36:36 +1000 (EST) Date Feb. 12-16, 1995 AUSTRALIAN CONFERENCE ON PHYSICAL CHEMISTRY incorporating the SIXTH AUSTRALIAN CONFERENCE ON CHEMICAL REACTION DYNAMICS The Australian National University, Canberra, Australia 12 to 16 February 1995. Sponsored by: The Physical Chemistry Division of the Royal Australian Chemical Institute ****************************************** The agenda for this meeting will cover a wide range of topics in chemical kinetics and reaction dynamics, statistical mechanics and quantum chemistry. The format will be that of previous meetings, along lines similar to a Gordon Conference. In addition to contributed papers and posters, there will be a number of invited talks. Speakers from outside Australia who have already accepted invitations to speak include: P.F. Barbara University of Minnesota T.H. Dunning Batelle Pacific Northwest Laboratories P. Gill Massey University M. Head-Gordon University of California, Berkeley W.H. Miller University of California, Berkeley G.M. Nathanson University of Wisconsin, Madison D. Nesbitt University of Colorado, Boulder S. Nordholm University of Goteborg S. Nose Keio University H. Reisler University of Southern California, LA H.F. Schaefer III University of Georgia P.R. Taylor San Diego Supercomputer Center J. Troe University of Gottingen R.O. Watts University of Washington B. Widom Cornell University J. Wolfrum University of Heidelberg ****************************************** Anyone who has not attended this series of meetings previously, but wishes to receive a registration form and further details of the conference, should contact the Conference Chairman: Dr Michael A. Collins Research School of Chemistry E-mail: acopc@rsc.anu.edu.au The Australian National University Fax: 61 6 249 0750 Canberra ACT 0200 Australia Phone: 61 6 249 3254 ############################################################################# [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][ From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 95.04.02 National American Chemical Society Meeting Date: April 2-6 1995 April 2 - April 7 Spring 1995 American Chemical Society National Meeting Anaheim, CA ===================================================================== DENSITY FUNCTIONAL THEORY IN CHEMISTRY Including electronic structure and statistical mechanics methodology and applications April 2 - April 7 Spring 1995 American Chemical Society National Meeting Anaheim, CA Both poster and oral contributions will be accepted. Authors should indicate their choice. The number of oral contributions is limited. Contributions not placed in oral sessions will be placed in the poster session. Cosponsored by the Divisions of Computers in Chemistry and Physical Chemistry Send abstracts on official ACS forms (available from organizers) to: Professor Brian Laird, Department of Chemistry, The University of Kansas, Lawrence, Kansas USA 66045-0046 (913) 864-4632 laird@pilsner.chem.ukans.edu or Dr. Rick Ross, PPG Industries, P.O. Box 9, Allison Park, PA USA 15101 (412) 492-5359; rickr@ppg.scripps.edu or Professor Tom Ziegler, Department of Chemistry, University of Calgary, Calgary, Alberta, Canada T2N 1N4 (403) 220-5368 ziegler@zinc.chem.ucalgary.ca ***** DEADLINE FOR ABSTRACTS: OCTOBER 29, 1994 ***** ==================================================================== SYMPOSIUM ANNOUNCEMENT AND CALL FOR PAPERS Parallel Computing in Computational Chemistry American Chemical Society Meeting Anaheim, CA April 2 - 7, 1995 Purpose: This workshop will review the practice of computational chemistry on parallel computers. Papers are solicited that deal with any aspect of using parallel or distributed computers to solve chemistry problems. Sponsor: The Computers in Chemistry Division of the American Chemical Society. The symposium will be part of the COMP division program at the Spring (April 2-7) 1995 meeting of the American Chemical Society in San Diego, CA. While several invited papers are planned, there should be plenty of room for additional speakers as well. I need 150 word abstracts no later than October 15, 1994. To help with planning, however, I need to know by the end of July if you plan to submit an abstract. Timothy G. Mattson Intel, Supercomputer Systems Division 5200 N.E. Elam Young Parkway Mail Stop C06-09 Hillsboro, OR 97124 - 6497 tgm@ssd.intel.com ==================================================================== Call for Papers Symposium on the Application of Genetic/Evolutionary Algorithms in Computer-Aided Chemsitry to be held at the National American Chemical Society Meeting Anaheim, CA April 2-6, 1995 Sponsored by the Division of Computers in Chemistry Focus: This symposium is open to any "flavor" of Genetic/Evolutionary Algorithms that can be applied to any area of Computer-Aided Chemistry. This includes Evolutionary Programming; Extended Genetic Searches; and Standard, Messy, Parallel, Adaptive-Parallel, or Meta Genetic Algorithms. The emphasis should be on how these algorithms can be applied to a given problem. Papers dealing mainly with the results obtained from these algorithms to a particular problem (e.g. QSAR, substructure searches, conformational searches, or training neural nets) should be presented in a symposium focusing on that problem. For additional information, contact Brian T. Luke IBM, MLM/078 Neighborhood Rd. Kingston, NY 12401 email btluke@vnet.ibm.com Please include your email address in the body of any correspondence. Thanks. ==================================================================== SYMPOSIUM ON APPLICATIONS AND METHODS FOR CONFORMATIONAL ANALYSIS to be held at the National American Chemical Society Meeting in Anaheim, CA April 2-6 1995 (Sponsored by the Division of Computers in Chemistry) Focusing on: New Methods for Conformational Searching The Effects of Solvent on Conformational Preference Conformational Preference of Macromolecules Conformational Preference of Small Molecules The Effects of Conformation on Binding, Reactivity and Physicochemical Properties For Additional Information, contact George R. Famini Joseph J. Urban U.S. Army Edgewood RDE Center SCBRD-RTC (E3160) Aberdeen Proving, MD 21010 SYMPOSIUM ANNOUNCEMENT AND CALL FOR PAPERS Applications of Computers in Molecular Diversity and Combinatorial Chemistry to be held at the National American Chemical Society Meeting Anaheim, CA April 2-7, 1995 Sponsored by the Division of Computers in Chemistry This symposium will cover all aspects of computational chemistry applied to the field of molecular diversity and combinatorial chemistry. This includes design and analysis of combinatorial libraries, design of conformationally constrained libraries, computational measures of diversity, and others. New algorithms and applications of existing algorithms are welcome. This symposium is being held in conjunction with the Combinatorial Chemistry symposium sponsored by the Organic Division. The due date for 150 word abstracts is October 15, 1994. For planning purposes, however, please let me know if you plan to submit an abstract no later than July 15, 1994. David C. Spellmeyer Chiron Corporation 4560 Horton Street Emeryville, CA 94608 Voice: (510)-601-3313 Fax: (510)-601-3360 email: davids@chiron.com =============================================== C A L L F O R P A P E R S Joint Symposium ACS Polymer Division APS Division of High Polymer Physics Computer Modeling of Polymers in the Solid State ACS National Meeting Anaheim, CA April 2-7, 1995 Contributions are solicited in the applications of computer modeling to the study of polymers in the solid state. Contributions on crystalline, amorphous, elastomeric, liquid crystal, and biological polymers, as well as their chemical, mechanical, electronic and optical properties are welcome. Topics will include computational techniques such as molecular mechanics, molecular dynamics, molecular orbital, ab initio, monte carlo, mean field, genetic algorithms, QSPR and visualization. Studies combining computational and experimental approaches are also solicited. Invited Speakers R. Boyd J. Blackwell K. Dill W. Goddard M. Gordon S. Krimm D. Rigby H. Scheraga U. Suter K. Tashiro A. Windle D. Yoon G. Zerbi Symposium Organizers B. L. Farmer, University of Virginia (804-924-0605) e-mail: farmer@virginia.edu R. K. Eby, University of Akron (216-972-7539) e-mail: eby@eby.polymer.uakron.edu W. W. Adams, Air Force Wright Laboratory (513-255-2110x3171) e-mail: adamsww@ml.wpafb.af.mil R. Pachter, Air Force Wright Laboratory (513-255-2110x3158) e-mail: pachterr@ml.wpafb.af.mil Persons interested in contributing papers or posters to the symposium should contact the organizers as soon as possible. *-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-*-* Barry L. Farmer (804) 924-0605 FAX: (804) 982-5660 Materials Science, Room 201 UVA SEAS [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 95.05.10 Symposium on Computerized Chemical Data Standards: Date: May 10-12, 1995 Second International Symposium on Computerized Chemical Data Standards: Databases, Data Interchange, and Information Systems. May 10-12, 1995 Chemical Abstracts Service Columbus, Ohio Papers are solicited for the Second International Symposium on Computerized Chemical Data Standards: Databases, Data Interchange, and Information Systems, sponsored by ASTM (American Society for Testing and Materials) Committee E49 on Computerization of Material and Chemical Property Data. The symposium will be held May 10-12, 1995, in Columbus, Ohio, on the Chemical Abstract Service campus, in conjunction with the May 8-10, 1995 standards development meetings of Committee E49. Portability standards for chemical data and information are greatly needed for moving data among chemical software applications. There are a great many different uses for chemical and physical data in research, development, and manufacturing environments, yet there are no common systems, formats, or tools for describing, interchanging, and storing chemical data. Integration of the applications and systems that use these data is much more difficult than is necessary, because of the lack of standards. This Symposium will bring together the world's recognized experts on standardization of computerized chemical data. This is the Second International Symposium to cover the full range of standards for chemical and physical data. The first such Symposium was held in Atlanta, GA in May 1993. The Special Technical Publication (STP1214) for this symposium is available from ASTM. The work presented during this symposium will continue to impact research and product development over the next 10 to 15 years. Standards developers will present the various approaches being used, their results, and current work. Future directions will also be presented. The symposium will be fast-moving, stimulating, and informative to scientists and engineers using computers or developing software for the chemical and physical sciences. Papers are solicited on the following topics: Chemical Structural Information Standards addressing such areas as o Database design, o Molecular modeling, o Data interchange formats, o Data visualization, including data presentation, publication, and readability by humans, o Structure-activity relationships, and o Structure-property relationships. Analytical laboratory information standards, emphasizing data portability in analytical chemistry and surface science, addressing such areas as o Data modeling, o Data acquisition, including content requirements (GLP's, ISO 9000, data auditing), o Database and application design, especially logical and architectural approaches to software design, and o Data interchange systems, including data presentation and readability by humans. Papers on laboratory information systems (LIMS) and instrument interfacing are also invited. Prospective authors who are actively using, developing, and specifying software and standards for chemical and physical data and information are asked to submit a title, an abstract of approximately 500 words (one typed page), and the ASTM Paper submittal form below (or a facsimile) by May 10, 1994 to Dorothy Savini, Symposium Operations, ASTM, 1916 Race Street, Philadelphia, PA 19103-1187. (215)299-5413. Authors will be notified of their paper's acceptance for presentation by July 11, 1994 by the Symposium Chairman. A Special Technical Publication (STP) based on the symposium proceedings is anticipated by ASTM. Papers presented at the symposium will be included in the STP if they are approved through the ASTM peer review process. Main authors will receive a complementary copy of the volume(s) containing their papers. The main author is defined as the author corresponding with the ASTM publications staff. All published authors may purchase reprints of the papers at a nominal cost. Final manuscripts for the STP based on this symposium are due by March 10, 1995. This deadline will be rigidly enforced. All papers received after this deadline may be forwarded to an appropriate ASTM journal to be considered for publication. More information is available from Symposium Chairman Charles E. Gragg, Burroughs Wellcome Co., 3030 Cornwallis Road, Research Triangle Park, NC 27709-4498. Phone:(919)315-4591 Fax:(919)315-4719 E-mail:cgragg@bwco.com ------------------ASTM Symposium Paper Submittal Form--------------------- Attach Abstract and mail to: Dorothy Savini, Symposia Operations, ASTM, 1916 Race Street, Philadelphia, PA 19103-1187 Second International Symposium on Computerized Chemical Data Standards: Databases, Data Interchange, and Information Systems. ASTM E49, Columbus, OH. Title of Paper:_________________________________________________________ ________________________________________________________________________ Authors:________________________________________________________________ ________________________________________________________________________ (Please give address for the author who will be receiving all correspondence.) Signature:______________________________________________________________ Printed Name:___________________________________________________________ Job Title:______________________________________________________________ Organization:___________________________________________________________ Address:________________________________________________________________ City:___________________________ State:_______ Zip(Postcode):_____________ Country:___________________ Phone:_____________________ Fax:_______________________ E-mail:____________________ Reference to any previous publication of the substance of your paper: ________________________________________________________________________ (Co-authors: please supply addresses on attachments to this form.) ---------------------------------------------------------------------------- Note: This form MUST BE SIGNED in order for your paper to be published by ASTM. For U.S. Government employees, whose manuscript has been prepared as a part of their official duties, it is understood that copyright in the United States is not available. ---------------------------------------------------------------------------- ASTM PUBLICATION POLICY AUTHOR OBLIGATION TO ASTM: ASTM reserves the right of FIRST PUBLICATION of any papers accepted for presentation. If an author has a paper accepted for presentation he/she must not submit it elsewhere for publication without the consent of the Society. If published by ASTM, the paper becomes the copyright property of ASTM. By signing this form, the author acknowledges his/her intent to submit for publication. MANUSCRIPT PREPARATION: Instructions concerning manuscript preparation and transmittal will be furnished to authors by ASTM Headquarters upon acceptance of the abstract. ABSTRACT SHOULD COVER: Objective and significance of the research; brief description of the procedures; and result and their significance. ACCEPTANCE OF PAPERS FOR PUBLICATION: The acceptance of this Submittal Form does not constitute and acceptance of your paper for publication. Acceptance for publication is contingent upon peer review and approval by the ASTM Committee on Publications. All papers not submitted to ASTM by the deadline will not be accepted for the STP. If a paper is submitted after the deadline, it may be forwarded to the appropriate ASTM journal to be considered for publication. Please contact Kathy Dernoga (215/299-5581) or the Symposium Chairman, Charles E. Gragg (919)315-4591, e-mail cgragg@bwco.com if you cannot meet the deadline, or for further information. The deadline for receipt of abstracts is May 10, 1994. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From ???@??? Sun Apr 23 22:00:00 1994 Date: 23 Mar 94 22:45:03 EST From: jkl@ccl.net (Jan Labanowski) Subject: 95.08.27 Intl Molecular Graphics Soc. Meeting. Date: Aug. 27 - Sept. 1, 1995 P R E L I M I N A R Y N O T I C E INTERNATIONAL MOLECULAR GRAPHICS SOCIETY MEETING 1995 The MGS 95 meeting will be held from: 27 August - 1 September 1995 Daydream Island, near the Great Barrier Reef, Queensland Australia. This meeting will also involve the Royal Australian Chemical Institute (RACI) Division of Medicinal and Agricultural Chemistry. The meeting will cover all aspects of molecular design. The venue is a resort island in the Whitsundays and offers a full range of facilities. The program will be organized like Gordon conferences with morning and evening sessions, allowing time for interaction during the afternoons. Further information on registration, program, costs etc will be posted in the near future. Information can be obtained from myself or other members of the organizing committee: Prof Peter Andrews, Chairman (p.andrews@mailbox.uq.oz.au) Ruth Drinkwater, University of Queensland, (R.Drinkwater@mailbox.uq.oz.au) Northern hemisphere representatives are: Dr. Bob Langridge, UCSF (North America) Dr. Mike Hann, Glaxo UK, (Europe) Prof. Akiko Itai, University of Tokyo (Asia) [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From watson@Kodak.COM Wed Jun 15 09:53:40 1994 Subject: 95.08.20 210th ACS National Meeting, Chicago. From: watson@Kodak.COM (Ian Watson) Date: Wed, 15 Jun 1994 09:52:57 -0400 (EDT) 210th ACS National Meeting, Chicago, IL, USA CALL FOR PAPERS: Symposium Announcement: Interfacial Structure Sponsored by Division of Colloid and Surface Chemistry, Amer. Chem. Soc. Continuing Symposia on Surfactants and Association Colloids 20-25 August 1995 Contact: John Texter (Internet: Texter@Kodak.COM) Eastman Kodak Company, Rochester, New York 14652-3712, USA Telephone: 1-716-477-3019 FAX: 1-716-477-3029 The organization and distribution of solvents, solutes, and amphiphiles at and in the neighborhood of liquid/liquid, liquid/solid, and gas/liquid interfaces will be addressed in this international symposium. Experimental, theoretical, and simulation studies of the spatial organization of molecules at interfaces will be discussed. Overviews of major areas will be given in keynote lectures, and the breadth of current research efforts will be covered by invited and contributed papers. Experimental studies will include scattering, reflection, and diffraction methods, cryo electron microscopies, AFM, STEM, and conventional spectroscopies (NMR, IR, Raman). Theoretical studies will include applications of the theory of liquids, statistical mechanics, and statistical thermodynamics. Simulation studies will survey and illustrate the application of Monte Carlo and molecular dynamics to organization at interfaces, including micellar, microemulsion, and bilayer structure, tethered and untethered polymer organization at interfaces, and phase transitions at interfaces. Equilibrium and dynamical transport phenomena will be discussed, and the general topics will include advances in the structure of the double layer, organization in LB-type films, organization of adsorbates at electrodes, and perturbations to interfacial structure during two-body collisions. Titles and abstracts on ACS forms should be submitted by 15 March 1995. Contact John Texter earlier to review scope of contribution. [][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][][] From watson@Kodak.COM Wed Jun 15 09:53:40 1994 Subject: 95.09.03 Molecular Quantum Mechanics: Methods and Applications From: nobes@theor.ch.cam.ac.uk (Ross Nobes) Date: Thu, 14 Jul 1994 17:15:46 +0100 (BST) Date: Sept 3-7, 1995 Molecular Quantum Mechanics: Methods and Applications An International Conference in Memory of Samuel Francis Boys and in Honour of Isaiah Shavitt 3-7 September 1995 St Catharine's College University of Cambridge Cambridge, England Co-Chairmen: N.C. Handy (Cambridge) and H.F. Schaefer (Georgia) Organiser: R.H. Nobes (Canberra and Cambridge) FINAL ANNOUNCEMENT AND REGISTRATION FORM This major international conference celebrates forty years of ab initio polyatomic quantum chemistry, marking the 40th anniversary of the submission for publication of the paper 'Automatic Fundamental Calculations of Molecular Structure' by S.F. Boys, G.B. Cook, C.M. Reeves and I. Shavitt. This paper was published in Nature, volume 178, page 1207 in 1956. Frank Boys was a pioneer of towering stature in computational chemistry and this was arguably his most important paper. Isaiah Shavitt has been the most successful of Boys' PhD students from the 'heroic' years (the 1950s) and is approaching retirement as Professor of Chemistry at Ohio State University. The conference will consist of six historical lectures, 30 plenary lectures and three contributed poster sessions. Proceedings of the conference will be published as a special issue of the Journal of Physical Chemistry. Scientific/Historical Lectures ------------------------------ R.G. Parr: The Life of Samuel Francis Boys 1911-1972 G.G. Hall: Computational Chemistry in Cambridge 1947-1963 I. Shavitt: Gaussian Orbitals and Configuration Interaction N.C. Handy: The Science of Samuel Francis Boys 1964-1972 U. Kaldor: Isaiah Shavitt 1925-1967 R.M. Pitzer: Isaiah Shavitt 1967-Present Plenary Lecturers ----------------- R.Ahlrichs (Karlsruhe) J. Almlof (Minnesota) R.D. Amos (Cambridge) R.J. Bartlett (Florida) A.D. Buckingham (Cambridge) E.R. Davidson (Indiana) B. Delley (Zurich) P.M.W. Gill (Massey) W.A. Goddard (Cal Tech) R.S. Grev (Kentucky) T. Helgaker (Oslo) B.A. Hess (Bonn) R. Hoffmann (Cornell) M. Karplus (Harvard) P.J. Knowles (Sussex) W. Kutzelnigg (Bochum) T.J. Lee (NASA Ames) J.M.L. Martin (Antwerp) J. Olsen (Lund) J.A. Pople (Northwestern) P. Pulay (Arkansas) L. Radom (Canberra) K. Raghavachari (AT&T Bell) J.E. Rice (IBM San Jose) B.O. Roos (Lund) D.R. Salahub (Montreal) J. Sauer (Berlin) G.E. Scuseria (Rice) P.E.M. Siegbahn (Stockholm) H.J. Werner (Bielefeld) Session Chairs/Discussion Leaders --------------------------------- C.W. Bauschlicher (NASA Ames) T.H. Dunning (Battelle Northwest) B. Liu (IBM San Jose) K. Morokuma (Emory) S.D. Peyerimhoff (Bonn) P.R. Schleyer (Erlangen) L. Adamowicz (Arizona) G.B. Bacskay (Sydney) A.D. Becke (Queens) P. Botschwina (Gottingen) R.J. Boyd (Halifax) P. Carsky (Prague) D.P. Chong (Vancouver) J. Cioslowski (Florida State) R. Colle (Pisa) D. Cremer (Goteborg) M. Duran (Girona) G.B. Fitzgerald (Cray Research) M.J. Frisch (Gaussian, Inc.) J. Gauss (Karlsruhe) M.F. Guest (Battelle Northwest) R.J. Harrison (Battelle Northwest) M. Head-Gordon (Berkeley) H.F. King (Buffalo) W. Koch (Berlin) H. Lischka (Vienna) W. Meyer (Kaiserslautern) J. Oddershede (Odense) P. Palmieri (Bologna) A.P. Rendell (Daresbury) M.A. Robb (London) P. Rosmus (Frankfurt) H.B. Schlegel (Wayne State) P.R. Taylor (San Diego) W. Thiel (Zurich) M. Urban (Bratislava) Registration Fees ----------------- The registration fee is 100 pounds (or $150) before 1 March 1995 150 pounds (or $225) before 1 June 1995 200 pounds (or $300) after 1 June 1995 Accommodation ------------- Single room accommodation (including all meals) is available at St Catharine's College at a total cost of 200 pounds (or $300). College accommodation is limited to 300 persons on a first-come first-served basis. There are no double rooms available at St Catharine's but there are sets of adjacent rooms which may be requested for two people at an all-inclusive cost of 400 pounds (or $600). It is not possible to separate the charges for accommodation and meals for residents of St Catharine's. Those wishing to stay in alternative accommodation may purchase a meal package (four dinners and four lunches including the banquet) at a cost of 100 pounds (or $150). Those opting not to stay at St Catharine's will be sent a list of hotels with the registration confirmation and will be required to make their own reservation. Banquet ------- A reception and banquet will be held on the evening of Wednesday 6 September. Accompanying Persons -------------------- A social program will be arranged for accompanying persons. No registration fee is required. Travel and Local Arrangements ----------------------------- There is an hourly bus service from Heathrow to Cambridge (21 pounds return) and there are regular trains between Cambridge and London. Details will be sent with the registration confirmation. Contributed Posters ------------------- An abstract not exceeding one page in length will be required by 1 June 1995. Details of poster boards will be sent with the registration confirmation. Payment ------- Payment for registration and accommodation/meals should be included with the registration form. Payment may be made by cheque (in British pounds or US dollars and payable to 'Molecular Quantum Mechanics') or by credit card. Correspondence -------------- All correspondence concerning the conference should be addressed to Dr R.H. Nobes Department of Chemistry University of Cambridge Lensfield Road Cambridge CB2 1EW England Phone +44 223 336384 Fax +44 223 336362 E-Mail nobes@theor.ch.cam.ac.uk ____________________________________________________________________ Molecular Quantum Mechanics: Methods and Applications Registration Form Please type or print and return to Dr R.H. Nobes Department of Chemistry University of Cambridge Lensfield Road Cambridge CB2 1EW England Fax +44 223 336362 Last name: ______________________________________________________ First name: _____________________________________________________ Mailing address: ________________________________________________ __________________________________________________________________ __________________________________________________________________ Telephone: ______________________________________________________ Fax: ____________________________________________________________ E-mail address: _________________________________________________ Name to appear on badge: ________________________________________ Affiliation to appear on badge: _________________________________ Do you wish to present a poster? Yes/No If so, please give a title: _____________________________________ __________________________________________________________________ (An abstract not exceeding one page in length should be sent by 1 June 1995.) 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