From chemistry-request@server.ccl.net Tue Nov 30 16:46:57 1999 Received: from bobino.sefmedia.com (bobino.sefmedia.com [207.164.6.2]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id QAA11889 for ; Tue, 30 Nov 1999 16:46:57 -0500 Received: from ppp-5800-02a-2236.mtl.total.net (ppp-5800-02a-2236.mtl.total.net [216.210.35.236]) by bobino.sefmedia.com (NTMail 4.30.0013/NT6102.00.ff403942) with ESMTP id emrdaaaa for ; Tue, 30 Nov 1999 15:40:47 -0500 Received: from [192.1.1.102] by foghorn.chemcomp.com (NTMail 3.03.0017/24.aaae) with ESMTP id fa014253 for ; Tue, 30 Nov 1999 15:34:09 -0500 Received: by marvin with Microsoft Mail id <01BF3B48.297375E0@marvin>; Tue, 30 Nov 1999 15:32:50 -0500 Message-ID: <01BF3B48.297375E0@marvin> From: Pam Newton To: "'CHEMISTRY@ccl.net'" Subject: New Feature Article Date: Tue, 30 Nov 1999 15:32:49 -0500 MIME-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id QAA11890 MOE - THE MOLECULAR OPERATING ENVIRONMENT IN ACADEMIA Chemical Computing Group (http://www.chemcomp.com) is pleased to announce that the latest version of its web page contains a "guest feature" by Dr. Jeffry Madura from Dusquesne University entitled: "Experiences Using MOE in Academia." This feature explores how one university is using MOE to further research and education in 5 different areas: Docking, Poisson-Boltzmann Electrostatics, Gaussian Molecular Orbitals, Dynamics Animation, and in the Classroom. Samples of Dr. Madura's uses and experiences in each area are included in the article. MOE can aid in your research through its: * Built in applications, source code for easy customization and an embedded programming language for quick prototyping of new ideas. * Full integration of visualization and simulation of proteins and small molecules. * Platform independence: running on WIN 95-98, NT, SGI UNIX/NT, SUN, DEC Alpha NT, and HP-UX. * Variety of Access Modes from graphical to batch and new to MOE WEB MODE ACCESS! * Turn key package that includes applications in the areas of HTS, Combichem, Protein Modeling and 3D Bioinformatics, Molecular Modeling and Simulation and Methods Development. MOE's extensive capabilities and functionality are currently being made available to the academic community at a special discounted price. To find out more about how you can obtain a FREE 30 day evaluation copy of MOE, please contact: Pam Newton @514-393-1055 or email her at edu@chemcomp.com Pam Newton Academic Sales Executive Chemical Computing Group http://www.chemcomp.com pnewton@chemcomp.com From chemistry-request@server.ccl.net Wed Dec 1 08:32:20 1999 Received: from eros.iqm.unicamp.br (eros.iqm.unicamp.br [143.106.51.200]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id IAA16528 for ; Wed, 1 Dec 1999 08:30:55 -0500 Received: (from hermes@localhost) by eros.iqm.unicamp.br (8.9.2/8.8.8) id KAA06281 for CHEMISTRY@ccl.net; Wed, 1 Dec 1999 10:24:32 -0200 (EDT) (envelope-from hermes) Date: Wed, 1 Dec 1999 10:24:32 -0200 From: Hermes Fernandes de Souza To: CHEMISTRY@ccl.net Subject: Experimental proton affinity of Br anion (Br-) Message-ID: <19991201102432.A6162@eros.iqm.unicamp.br> Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii X-Mailer: Mutt 0.95.5i Dear Prof. Chan You can find this information at: Bartmess, J.E.; McIver Jr., R.T.; " Gas Phase ion chemistry" Academic Press, N.Y., vol. 2, 1979. Or you can also take a look in the article: Bartmess, J.E.;Scott, J.A. and McIver Jr., R.T.; Journal os The American Chemical Society,101:20,6046,(1979). In all cases you have experimaental values for proton affinities of Br-., given by the reaction Br- + H+ ----> BrH Ok? -- *********************************** * Hermes Fernades de Souza * * UNICAMP/IQ * * CX POSTAL 6154 * * CAMPINAS- SP * * 13083-970 * * E-MAIL: hermes@iqm.unicamp.br * ************************************ From chemistry-request@server.ccl.net Wed Dec 1 19:52:19 1999 Received: from ccshst09.cs.uoguelph.ca (ccshst09.cs.uoguelph.ca [131.104.96.18]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id TAA19479 for ; Wed, 1 Dec 1999 19:52:19 -0500 Received: from ccshst01 (wtian@ccshst01.cs.uoguelph.ca [131.104.96.81] (may be forged)) by ccshst09.cs.uoguelph.ca (8.8.6 (PHNE_17135)/8.8.6) with SMTP id SAA27116 for ; Wed, 1 Dec 1999 18:45:09 -0500 (EST) Date: Wed, 1 Dec 1999 18:45:08 -0500 (EST) From: WeiQuan Tian X-Sender: wtian@ccshst01 To: chemistry@ccl.net Subject: Gaussian on Clusters Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Lister: Does anyone know anygroup running Gaussian 98 or 94 on clusters? What are the operating system and hardware? I will summarize the responces. Wei Quan Tian From chemistry-request@server.ccl.net Wed Dec 1 13:10:59 1999 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id NAA18030 for ; Wed, 1 Dec 1999 13:10:59 -0500 Received: from gap.cco.caltech.edu (gap.cco.caltech.edu [131.215.139.43]) by ccl.net (8.8.6/8.8.6/OSC 1.1) with ESMTP id MAA23446 for ; Wed, 1 Dec 1999 12:03:55 -0500 (EST) Received: (from news@localhost) by gap.cco.caltech.edu (8.9.1/8.9.3) id IAA03574; Wed, 1 Dec 1999 08:54:05 -0800 (PST) To: mlist-chemistry@nntp-server.caltech.edu Path: news From: "Richard P. Muller" Newsgroups: mlist.chemistry Subject: Re: CCL:energy of silicon surface dimer? Date: Wed, 01 Dec 1999 08:54:55 -0800 Organization: California Institute of Technology, Pasadena Lines: 24 Message-ID: <384552DF.647073CB@wag.caltech.edu> References: NNTP-Posting-Host: octane2.wag.caltech.edu Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit X-Mailer: Mozilla 4.6 [en] (X11; U; IRIX64 6.4 IP30) X-Accept-Language: en Anatoli Korkin wrote: > > Dear Colleagues, > > Does anyone has a good estimate (experimental or theoretical) > for the bond energy in the "surface dimer" on Si(100)(2x1) surface? > > Thanks, > > Anatoli Redondo and Goddard (J. Vac. Sci. Tech., 21,344 (1982)) found a dimer energy of ~1.3 eV. A significant point is that the triplet is only ~0.1 eV uphill from the ground state dimer, which explains much of the increased reactivity of the surface dimer. I believe that M.C. Lin has also done some recent calculations on the dimerization energy. Rick -- Richard P. Muller, Ph.D. rpm@wag.caltech.edu http://www.wag.caltech.edu/home/rpm From chemistry-request@server.ccl.net Wed Dec 1 15:27:49 1999 Received: from lilith.dpo.uab.edu (root@lilith.dpo.uab.edu [138.26.1.128]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA18513 for ; Wed, 1 Dec 1999 15:27:48 -0500 Received: from asc.edu (ZeeMan.tucc.uab.edu [138.26.15.137]) by lilith.dpo.uab.edu (8.9.3/8.9.3) with ESMTP id NAA29994 for ; Wed, 1 Dec 1999 13:20:45 -0600 Message-ID: <38457378.A480E4DE@asc.edu> Date: Wed, 01 Dec 1999 13:14:00 -0600 From: "Mark A. Zottola" X-Mailer: Mozilla 4.61 [en] (Win95; I) X-Accept-Language: en MIME-Version: 1.0 To: chemistry@ccl.net Subject: CCL: SHELLX-97 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Can anyone out there provide me a URL for the aforementioned crystallography program? 3 different web searches have not proven fruitful. Thanks for the Help! -- Mark A. Zottola Alabama Research and Education Network 119 Rust Research Center Nichols Research Corporation 1801 University Boulevard VOICE: (205) 934 - 3893 Birmingham AL 35294 E-MAIL: asnmaz01@asc.edu From chemistry-request@server.ccl.net Wed Dec 1 23:40:25 1999 Received: from bragg.bio.uci.edu (bragg.bio.uci.edu [128.195.151.87]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA20464 for ; Wed, 1 Dec 1999 23:40:24 -0500 Received: from hemebase.bio.uci.edu (hemebase.bio.uci.edu [128.195.151.52]) by bragg.bio.uci.edu (8.8.8/) with ESMTP id TAA20150; Wed, 1 Dec 1999 19:33:12 -0800 (PST) From: CS Raman Received: (from raman@localhost) by hemebase.bio.uci.edu (8.9.3/) id DAA17643; Thu, 2 Dec 1999 03:33:12 GMT Message-Id: <199912020333.DAA17643@hemebase.bio.uci.edu> Subject: Re: CCL:SHELLX-97 To: asnmaz01@asc.edu (Mark A. Zottola) Date: Wed, 1 Dec 1999 19:33:11 -0800 (PST) Cc: chemistry@ccl.net In-Reply-To: <38457378.A480E4DE@asc.edu> from "Mark A. Zottola" at Dec 1, 99 01:14:00 pm X-Mailer: ELM [version 2.4 PL25] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Mark: {*} Can anyone out there provide me a URL for the aforementioned {*} crystallography program? 3 different web searches have not proven {*} fruitful. {*} SHELX-97 : Take a look at: linux.uni-ac.gwdg.de/SHELX Cheers -raman ___________________________________________________________________ C.S.Raman Tel: (949) 824-1797 University of California Fax: (949) 824-3280 Dept. Molecular Biology & Biochemistry email: craman@uci.edu 3205 Bio Sci II, SH 530 Irvine, CA 92697-3900 ------------------------------------------------------------------- The harder I work, the luckier I get. --Sam Goldwyn ___________________________________________________________________