From FR042008@YSUB.YSU.EDU Tue Feb 9 05:47:56 1993 Message-Id: <199302091547.AA27731@oscsunb.ccl.net> Date: Tue, 09 Feb 93 10:47:56 EST From: "Janet Del Bene" To: chemistry@ccl.net Subject: Symposium on Theoretical Organic Chemistry FIRST ANNOUNCEMENT Symposium on Theoretical Organic Chemistry A Symposium on Theoretical Organic Chemistry will be held on Tuesday, October 5, 1993 at the Sheraton Station Square Hotel in Pittsburgh, Pennsylvania as a part of the 25th Central Regional Meeting of the American Chemical Society. List of confirmed speakers Dr. Ernest Davidson Indiana University Dr. Michel Dupuis IBM Kingston Dr. Michael Frisch Gaussian, Inc. Dr. Kenneth Jordan University of Pittsburgh Dr. Kenneth Houk University of California at Los Angeles Dr. Keiji Morokuma Emory University Dr. Russell Pitzer Ohio State University Dr. John Pople Carnegie-Mellon University Dr. Bernard Schlegel Wayne State University Dr. Isaiah Shavitt Ohio State University Titles of talks will be posted with a subsequent announcement. For further information, please contact Dr. Janet E. Del Bene, Department of Chemistry, Youngstown State University, Youngstown, Ohio 44555. FAX: 216-742-1579 Voice: 216-742-3466 e-mail: FR042008@YSUB From STINCH@IMISIAM.bitnet Tue Feb 9 13:26:08 1993 Message-Id: <199302091814.AA00792@oscsunb.ccl.net> Date: Tue, 09 Feb 93 16:04:18 ITA From: Davide Proserpio Subject: CONFERENCE on the application of DFT in Chem. & Phys. To: CHEMISTRY@ccl.net 5TH INTERNATIONAL CONFERENCE ON THE APPLICATIONS OF THE DENSITY FUNCTIONAL THEORY IN CHEMISTRY AND PHYSICS Como, 13-16th September 1993 , ITALY ------------------------------------------------------------------------- The 5th edition of the International Conference on the Applications of the DFT in Chemistry and Physics will take place in Como, Villa Olmo, September 13-16th 1993. The meeting aims to bring together scientists interested in the development of basic aspects of the theory and in applications to the electronic structure calculation of systems relevant to solid state physics and chemistry, transitio metal compounds or large organi molecules. Also the molecular dynamics and simulations based on Density Functionals will be important topics of the Conference. ------------------------------------------------------------------------ SCIENTIFIC COMMITTEE E.J.Baerends, Amsterdam (NL) C.Battistoni, Rome(I) R.Car, Geneve (CH) H.Chermette, Lyon (F) J. da Providencia, Coimbra (P) J.Harris,Jeulich (D) M.Moreno, Cantabria (E) O.Salvetti, Pisa (I) A.Sgamellotti, Perugia (I) E.Tondello, Padova(I) J.Weber, Geneve (CH) ORGANIZING COMMITTEE A.Bencini, University of Florence, Italy Tel +39.55.354841 Fax +39.55.354845 E-mail BENCINI at IFICHIM P.Fantucci, University of Milan, Italy Tel +39.2.26680678 Fax +39.2.2362748 E-mail CHIMGEN at IMISIAM A.Gamba, University of Milan, Italy Tel +39.31.326219 Fax +39.31.326230 E-mail RAIMILAN at IMISIAM F.Lelj, University of Basilicata, Italy Tel +39.791.474246 Fax +39.791.474223 E-mail LELJ at PZVX85.CINECA.IT N.Russo, University of Calabria, Italy Tel +39.984.492106 Fax +39.984.492044 E-mail 2201RUS at ICSUNIV Further information can be asked to any member of the Organizing Committee. Official correspondence should be sent to: Prof. Piercarlo Fantucci, Department of Inorganic Chemistry via Venezian 21 -I 20133 Milano (Italy) email chimgen@imisiam.mi.cnr.it ------------------------------------------------------------------------ The Scientific Program will include plenary lectures, oral communications and a poster session. The following speakers have already agreed to present an invited paper: R.COlle, University of Bologna (I) P.Cortona, University of Genova (I) C.Daul, University of Fribourg (CH) A.Goursot, Ecole Normale Montpellier (F) D.Hohl, IFF der KFA Jeulich (D), J.L.Martins, INESC LIsbon (P) F.Moscardo, University of Alicante (E) M.Parrinello, IBM Res. Lab. Zurich (CH) A.Svane, University of AArhus (DK) T.Ziegler, University of Calgary (CA) The Conference Proceedings will be published on a special issue of the International Journal of Quantum Chemistry ------------------------------------------------------------------------ GENERAL INFORMATION The Conference will take place in Como, a charming town rich of antique monuments on the lake shore, at Villa Olmo, a beautiful 18th Century palace. Como can be easily reached by car (motorway Milan-Zurich), by train (international connection Milan-Zurich) and by plane (Linate and Malpensa airports of Milan). The SECOND CIRCULAR will be mailed at the end of february 1993 to all who have returned the attached pre-registration form before 15th January 1993 From baell@syd.dah.csiro.au Wed Feb 10 01:29:04 1993 Date: Wed, 10 Feb 93 07:29:04 CST From: (baell) Message-Id: <26954.baell@syd.dah.csiro.au> To: chemistry@ccl.net Subject: Coburn's QSAR PARAMETERS Has anyone an expanded/customized parameter set file for R.A Coburn's 1987 QSAR-PC program (Elsevier-BIOSOFT) for IBM PCs? The standard physicochemical constants supplied with the program are somewhat limited and entering in all the data is laborious. By the way, thanks for the dozen or so answers for the dielectric of DMF. As I suspected, it's just a matter of finding the right textbook, but when scrutiny of a 1960's "TABLES OF DIELECTRIC CONSTANTS" listing values for 800 organic liquids yields nothing, finding this text book quickly becomes an unlikely prospect. I also subsequently found the value rapidly after realizing I could search file BEILSTEIN (via NUMERIGUIDE) in an STN on-line search. JONATHAN BAELL Dr. Jonathan BAELL CSIRO Div. of Animal Health Pvt. Bag No 1, P O Glebe 2037 Phone : 61 2 5667943 Fax : 61 2 6928561 Email : baell@syd.dah.csiro.au From IPMP500@INDYVAX.IUPUI.EDU Tue Feb 9 16:22:44 1993 Date: 09 Feb 1993 21:22:44 -0500 From: "Michael A. Peterson" Subject: Dates for MWTCC, anyone? To: chemistry@ccl.net Message-Id: <01GUJ62KDG2A006N5R@INDYVAX.IUPUI.EDU> Netters: Could someone please post the dates for the '93 Midwest Theoretical Chemistry Conference? A 'real' announcement would be preferred. Thanks! Michael A. Peterson IUPUI Dept. of Chem. ipmp500@indyvax.iupui.edu From DSMITH@uoft02.utoledo.edu Tue Feb 9 16:39:58 1993 Date: Tue, 09 Feb 1993 21:39:58 -0500 (EST) From: "DR. DOUGLAS A. SMITH, UNIVERSITY OF TOLEDO" Subject: parallel workstations and servers To: chemistry@ccl.net Message-Id: <01GUJ6QTO62W000PM8@UOFT02.UTOLEDO.EDU> Are any of the software vendors taking advantage of the new machines that Sun, SGI, Kubota and others are marketing? In other words, is commercial software running in parallel? Replies from Biosym, MSI, Gaussian and others are solicited and welcome. Doug Douglas A. Smith Assistant Professor of Chemistry The University of Toledo Toledo, OH 43606-3390 voice 419-537-2116 fax 419-537-4033 email dsmith@uoft02.utoledo.edu