From chemistry-request@ccl.net Tue Apr 7 05:08:17 1992 Date: Tue, 7 Apr 92 00:52:50 PDT From: burger@violet.berkeley.EDU To: chemistry@ccl.net Status: R Somebody mentioned recently that EHT-calculations for fluorine compounds (either organic or inorganic) are not reliable. Can someone please comment on that. Thank you in advance Peter ------------------------------------- Peter Burger postdoctoral fellow Dep. of Chemistry UC Berkeley burger@violet.berkeley.edu From chemistry-request@ccl.net Tue Apr 7 10:07:36 1992 Date: Tue, 7 Apr 92 08:03 CDT From: NEELY%AUDUCVAX.BITNET@OHSTVMA.ACS.OHIO-STATE.EDU Subject: user-defined residues in AMBER To: chemistry@ccl.net Status: R Thanks to all who responded! The general consensus is that I should define the entire molecule in 1 residue, which I am in the process of doing. There was also a generous offer to check out my files & perhaps render advice thereon. Thanks again! Irene Newhouse From jkl@ccl.net Tue Apr 7 15:32:34 1992 To: chemistry@ccl.net Subject: Small change in archives Date: Tue, 07 Apr 92 15:32:28 EDT From: jkl@ccl.net Status: RO There is a small change in Comp.Chem.Archives. The index file (the one which contains a digest of From and Subject lines of posted messages) has been split into two parts (since it was growing large): index - which collects digest of messages for this year (1992) index.91 - which collects digest of messages for the previous year (1991) I want also to use this occasion to remind you about list operation. If you want to send your message to everyone on the list (i.e., to all 1000 subscribers) you send it to CHEMISTRY@ccl.net. If you have a REQUEST (e.g., un/subscribe, change address, place job add, put something to the archives, place a software commercial, etc.) you send those to CHEMISTRY-REQUEST@ccl.net or jkl@ccl.net or JKL@OHSTPY.BITNET. The Computational Chemistry List is accompanied with archives which have all the messages posted to the list, some software, and some reviews. Please help our archives grow with your submissions. These files are accessible through our e-mail interface or through anonymous ftp. To find how to access these archives send a message: send help from chemistry to OSCPOST@ccl.net or OSCPOST@OHSTPY.bitnet and the info will be automatically forwarded to you as an e-mail message. Yours, Jan Labanowski Ohio Supercomputer Center jkl@ccl.net or JKL@OHSTPY.BITNET P.S. We are looking at installing WAIS server for list archives, but this is a lot of work, and it will not be ready sooner than in a few months. WAIS will allow searching by keywards and other goodies. From chemistry-request@ccl.net Tue Apr 7 23:36:24 1992 Date: Wed, 8 Apr 92 10:18:21 EST From: Dave Winkler (Dr.) Subject: Upcoming chemistry conference in Australia To: chemistry@ccl.net Status: R Dear Netters, The Royal Australian Chemical Institute is holding it's 9th National Convention in Melbourne in December. I hope we will see some chemists from the northern hemisphere escaping the winter and coming to sunny Australia to attend. _______________________________________________________________________________ THE ROYAL AUSTRALIAN CHEMICAL INSTITUTE NINTH NATIONAL CONVENTION December 6-11, 1992 Monash University Clayton, Victoria, Australia JJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJ CALL FOR PAPERS JJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJJ The following Divisions invite participants to offer papers and posters for inclusion in their programmes. Submissions must be provided as an abstract printed in black on A4 paper (295 4 210mm). The script should be centred and 150mm in width i.e. 30mm margins. The total height,including title, should be no more than 240mm. The title should be in upper case script and 30mm from the top of the page. After the title, leave one line space, then give the authors in lower case script, with first names, underling the presenter. Leave one more line then give the department and institution in lower case script. Leave one further linespace, begin the abstract. Please send two copies. Most Divisions will offer restricted opportunity for oral presentations and it may be necessary for papers to be presented as posters. Divisions will give adequate notice of this. Unless otherwise stated, papers should be received by the Division Secretary no later than July 31, 1992. The Analytical, Colloids and Surfaces and Electrochemistry Division programmes will be filled by invited speakers. More information will appear on the official registration form in Chemistry in Australia in July and other pre convention publicity appearing each month. General enquiries should be sent to Dr E.K. Nunn, Secretary 9NC, Department of Chemistry, Monash University, Clayton, Victoria 3168. Ph (03) 5654566, Fax (03) 5654597. Convention Lectures ------------------- All Divisions will meet on the Monday and Wednesday mornings in a programme of plenary lectures Speakers will be Dr Brian Robinson Environment Protection Agency Dr Leo Manzer Dupont, USA Prof. Jacqueline Barton, Caltech Prof E de Clerq, Rega Institute, Belgium Convention Symposium -------------------- Will be held on the evening of Sunday December 6. The theme is RChemistry beyond 2000S. It will be chaired by Professor Adrienne Clarke, Chairman, CSIRO. Other participants include Dr J Parrott, BHP Prof. F Larkins, RACI Mr F Phillips, Australian Chemical Industry Council Professor I Rae, Monash University Dr J Bell, Dept. Industry, Technology and Commerce Instrument Trade Exhibition --------------------------- A major feature of 9NC will be a trade exhibition. Plans are well in hand and a number of exhibitors have already taken up space. Any potential exhibitors are invited to apply for a prospectus setting out the conditions and hire costs. These may be obtained from: Dr N. Furlong CSIRO, Chemicals & Polymers Private Mail Bag 10 Clayton Victoria 3168 Cereal Chemistry Division & NIR Users' Group -------------------------------------------- The two groups will hold a joint Symposium, commencing after lunch on Monday afternoon and continuing all day Tuesday. The Symposium will have the theme "NIR Spectroscopy for Rapid Analysis and Quality Control". The Symposium organisers are pleased to announce that two well-known NIR scientists have agreed to present key-note addresses. Franklin E (Woody) Barton is Research Leader of the Plant Structure and Composition Research Unit at the United States Department of Agriculture, Agricultural Research Service, Athens, Georgia. Gerry Downey, a researcher at the National Food Centre, Castleknock, Dublin, Ireland, has wide experience in the use of NIR for direct food quality measurement. A poster session and social mixer will be held during and after the last conference session on Monday afternoon. A call is made for papers (20 minutes) on any NIR related topics. Authors offering oral papers which cannot be fitted into the general sessions may be invited to present them in the poster session. Alternatively, poster papers may be submitted directly. Abstract should be sent to: Ms L A Welsh Yanco Agricultural Institute Private Mail Bag Yanco NSW 2703 Ph: 61-69 530 255 Fax: 61-69 530 268 Chemical Education Division --------------------------- The Division will meet from Monday to Friday of the convention week. It is intended that a major theme of the meeting will be alternative delivery modes with papers on distance education and the use of computers in chemistry. Professor John Moore, long time editor of the computer section in Journal of Chemical Education has agreed to be a keynote speaker and Dr Bob Bucat, University of Western Australia will be a plenary speaker. Sessions on effective demonstrations for both secondary and tertiary chemistry classes are planned, and it is intended that the Wednesday programme should be of specific interest to teachers of senior secondary school chemistry. A call is now made for papers of twenty (20) minutes duration relating to themes of: Distance education in Chemistry Alternative delivery methods The use of computers in chemistry Also sought are demonstrations suitable for university or senior secondary level chemistry, poster papers and sample multiple choice questions. Papers by June 30 to: Assoc. Prof D A Clift Dept of Science Deakin University, Rusden Campus 662 Blackburn Road Clayton Vic 3168 Ph: 61-3 542 7356 Fax: 61-3 544 7413 Environmental Chemistry Division Symposium ------------------------------------------ The Division will run a 1 day symposium on Tuesday the major theme of which will be "Air Quality in Australia in the 1990's: Science & Management". Invited speakers include: Dr Leo Manzer, Dupont, USA; Dr Paul Fraser, CSIRO Division of Atmospheric Research; Prof. Graeme Ross, Centre for Applied Mathematical Modelling, Monash University. A call is made for papers in the area of Atmospheric Chemistry, Air Quality and Management. Those wishing to submit a paper should send a short abstract (200 words) by 1 June 1992 to: Professor B T Hart Department of Chemistry Monash University Clayton Vic 3168 Ph: 61-3 573 2326 Fax: 61-3 571 3646 Inorganic Chemistry Division ---------------------------- The Inorganic Program (IC92) will cover the full five days of 9NC, and includes plenary and session lectures and poster presentations. Plenary speakers are: AJChakravorty, Calcutta; DJFJShriver, Northwestern, Illinois; M H Chisholm, Indiana; RJvanJEldik, Witten, Germany; PJL Watson, du Pont, Wilmington; D Mansuy, C.N.R.S. Paris The 12th RACI award for Inorganic Chemistry will be presented and the Recipient will deliver the G.J. Burrows lecture. See Solid State for joint Symposium. A call is made for poster papers in any area of Inorganic Chemistry. These will be on display for the duration of the convention. Dr K S Murray IC92 Secretary Chemistry Department Monash University Clayton Vic 3168 Ph: 61-3 565 4512 Fax: 61-3 565 4597 Medicinal and Agricultural Division ----------------------------------- The Division will run a program for the five days of the 9NC with eight plenaries, a poster session and oral communications. Invited speakers include: Prof. Erik de Clercq, Rega Institute, Belgium; Dr Alan Elbein, University of Arkansas for Medical Sciences; Dr Carolyn Mountford, Department of Medicine, University of Sydney; Dr Wayne Gerlack, CSIRO Division of Plant Industry; Dr Povl Krogsgaard-Larsen, Royal Danish School of Pharmacy. A joint symposium will be held with the Division of Organic Chemistry. Invited speakers include: Prof. S M Roberts, University of Exeter; Prof. Jacqueline Barton, California Institute of Technology; Prof A E Scott, Texas A&M University. An industry symposium on "The Research/Industry Interface" will be held on Friday morning. A call is made for contributed papers (20 minutes) and poster papers on possible topics such as: antiviral chemotherapy; cancer chemotherapy; new frontiers in drug design; agricultural bioregulators (pesticides); or other topics of general interest to practitioners of medicinal and agricultural chemistry. Titles and abstracts should be sent by 31 July 1992 to: Dr Sebastian Marcuccio CSIRO Division of Chemicals & Polymers Private Bag 10 Clayton 3168 Ph: 61-3 542 2538 Fax: 61-3 543 8160 Internet: Seb@carbon.chem.csiro.au Organic Chemistry Division -------------------------- Following the Synthesis Symposium of the Organic Group at the University of Melbourne on Friday 4 December, the Organic Division will hold a full program over five days of 9NC, 7-11 December. There will be a number of one-hour plenary lectures and some invited lecturers of 30 minutes, with no parallel sessions. Contributed papers will be in the form of posters only. Tuesday will be free for excursions during the day, but there will be a plenary lecture and posters in the evening. Invited overseas speakers include: RJKeese, Ber; H Kessler, Munich; M E Krafft, Tallahassee; G Mehta, Hyderabad; R J M Nolte, Nijmegen; S M Roberts, Exeter; CJW Rees, Imperial College. We now call for poster contributions on any area of Organic for the two poster sessions which are planned for the Monday and Tuesday evenings and the Wednesday afternoon. Titles and abstracts should be sent by 31 July 1992 to Dr P Perlmutter Dept of Chemistry Monash University Clayton Vic 3168 Ph: 61-3 565 4522 Fax: 61-3 565 4597 Polymer Division ---------------- A specialised symposium on Polymer blends and Interpenetrating networks will be held over 3 days. Professor Frank Karasz, Univ. of Massachusetts and Professor Chalres Beatty, Univ. of Florida will be plenary speakers. A call is made for papers relating to polymer blends and IPNS (15 minutes). In addition, there will be a poster session on the Tuesday night. It is not necessary for posters to be on the symposium topic. Two page extended abstracts for papers and posters will be bound and distributed at the meeting. An initial half-page abstract should be sent by July 31, 1992 to the address below nominating whether a paper or poster is desired. Dr G P Simon Dept of Materials Engineering Monash University Clayton Vic 3168 Ph 61-3 565 4936 Fax 61-3 565 4940 Solid State Division -------------------- The Division will hold a full program over the five days of 9NC. The following sessions are planned: Advances in Inorganic Materials, symposium with the Inorganic Division. Materials Characterisation Workshop, workshop with the Physical Division. Catalysis, contributions in homogeneous,heterogeneous and biocatalysis invited. Biomaterials, a joint symposium with the Australian Society for Biomaterials. Fullerenes, a joint symposium will be arranged on Friday. There will be ample opportunities for oral or poster presentations in the above areas as well as in general aspects of solid state and surface science. Offers for presentations should be forwarded to: Dr D Seddon Hindsford Pty Ltd 116 Koornalla Cres Mt Eliza Vic 3930 Invited speakers include R Baier, U. of Buffalo, Biomaterials, SJCarr, Unilever, U.K. and L.JManzer, both Catalysis, M.JChisholm, Indian U. and RJRobson, U. of Melbourne, both Inorganic Materials. Fullerenes ---------- A call is made for papers for this joint symposium. Suggestions for invited speakers are also sought. Expressions of interest to: Prof I G Dance School of Chemistry PO Box 1, Univ. of NSW Kensington NSW 2033 Ph 61-2 697 4703 Fax 61-2 662 2835 EMail: IAN_DANCE@CMQ.CHEM.UNSW.OZ.AU __________________________________________________________________________ Dr. David A. Winkler Voice: 61-3-542-2244 Principal Research Scientist Fax: 61-3-543-8160 CSIRO Division of Chemicals and Polymers Private Bag 10 Clayton, Australia.