From Anna.Chrostowska@univ-pau.fr Mon Sep 15 05:24:20 1997 Received: from crisv2.univ-pau.fr for Anna.Chrostowska@univ-pau.fr by www.ccl.net (8.8.3/950822.1) id FAA01632; Mon, 15 Sep 1997 05:19:54 -0400 (EDT) From: Received: from crisv3.univ-pau.fr by crisv2.univ-pau.fr; Mon, 15 Sep 1997 11:19:28 +0200 Received: by crisv3.univ-pau.fr; Mon, 15 Sep 1997 11:19:27 +0200 Message-Id: <199709150919.LAA34714@crisv3.univ-pau.fr> Subject: DFT-HF charges To: chemistry@www.ccl.net Date: Mon, 15 Sep 1997 11:19:27 +0200 (MET DST) X-Mailer: ELM [version 2.4ME+ PL16 (25)] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear colleague, Could you please explain me if there is a direct correlation between DFT and HF total atomic charges. Thank you Anna Laporte-Chrostowska anna.chrostowska@univ-pau.fr From mbskowro@cyf-kr.edu.pl Mon Sep 15 06:24:19 1997 Received: from info.cyf-kr.edu.pl for mbskowro@cyf-kr.edu.pl by www.ccl.net (8.8.3/950822.1) id FAA01730; Mon, 15 Sep 1997 05:55:53 -0400 (EDT) Received: from kinga.cyf-kr.edu.pl (kinga.cyf-kr.edu.pl [149.156.4.10]) by info.cyf-kr.edu.pl (8.8.7/8.8.6) with ESMTP id LAA20143 for ; Mon, 15 Sep 1997 11:55:07 +0200 (METDST) Received: (from mbskowro@localhost) by kinga.cyf-kr.edu.pl (8.8.7/8.8.6) id LAA00945 for chemistry@www.ccl.net; Mon, 15 Sep 1997 11:52:17 +0200 (METDST) From: Marek Skowronek Message-Id: <199709150952.LAA00945@kinga.cyf-kr.edu.pl> Subject: Molscript To: chemistry@www.ccl.net Date: Mon, 15 Sep 1997 11:52:17 +0200 (METDST) X-Mailer: ELM [version 2.4ME+ PL32 (25)] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear Netters, I should be very grateful for inforamtion about the Molscript program. How to obtain it ? Is it free for academic users? Thank you in advance Marek Skowronek From simek@olimp.irb.hr Mon Sep 15 07:24:23 1997 Received: from alef.in.irb.hr for simek@olimp.irb.hr by www.ccl.net (8.8.3/950822.1) id GAA01868; Mon, 15 Sep 1997 06:31:43 -0400 (EDT) Received: from olimp.irb.hr (olimp.irb.hr [161.53.128.17]) by alef.in.irb.hr (8.8.4/8.8.4) with SMTP id MAA27289 for ; Mon, 15 Sep 1997 12:31:38 +0200 (METDST) Received: from tom by olimp.irb.hr (MX V4.1 VAX) with SMTP; Mon, 15 Sep 1997 12:31:35 MET-DST Message-ID: <341D8DA6.766B@olimp.irb.hr> Date: Mon, 15 Sep 1997 12:33:58 -0700 From: Visnja Simek Reply-To: simek@olimp.irb.hr Organization: Rudjer Boskovic Institute X-Mailer: Mozilla 3.01 (Win16; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: casscf & excited states in g94 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi ! I would be very grateful for some advice about getting out properties of excited states determined by the casscf method in g94. Thanks,thanks,thanks... Visnja From rabe@fu-berlin.de Mon Sep 15 07:58:49 1997 Received: from ki1.chemie.fu-berlin.de for rabe@fu-berlin.de by www.ccl.net (8.8.3/950822.1) id FAA01713; Mon, 15 Sep 1997 05:45:31 -0400 (EDT) Received: by ki1.chemie.fu-berlin.de (Smail3.1.28.1) from fermi.chemie.fu-berlin.de (160.45.26.7) with smtp id ; Mon, 15 Sep 97 11:45 MEST Received: by fermi.chemie.fu-berlin.de (Smail3.1.28.1) from Fermi.Chemie.FU-Berlin.DE (127.0.0.1) with smtp id ; Mon, 15 Sep 97 11:45 MEST Sender: rabe@www.ccl.net Message-ID: <341D03A2.4487@fu-berlin.de> Date: Mon, 15 Sep 1997 11:45:06 +0200 From: Bjoern Rabenstein Organization: Freie Universitaet Berlin, Germany X-Mailer: Mozilla 3.0 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: Computational Chemistry Mailing List Subject: van der Waals radii used in Spartan Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi! Im just wondering, which van der Waals radii are exactly used by Spartan, when calculating atomic partial charges by fitting them to the electrostatic potential. I've already written to the Spartan support (about one week ago...), but they haven't shown any reaction until now. Does anybody know the used ven der Waals radii or any reference that could help me? Thanks and bye! -- Bjoern Rabenstein * PhD student * Freie Universitaet Berlin Inst. f. Kristallographie * AG Knapp * Takustrasse 6 * D-14195 Berlin [phone] +49-30-838-3484 [fax] +49-30-838-3464 [email] rabe@fu-berlin.de [WWW] http://www.chemie.fu-berlin.de/~rabe/ From dqujfm0@PS.UIB.ES Mon Sep 15 08:24:23 1997 Received: from lofre for dqujfm0@PS.UIB.ES by www.ccl.net (8.8.3/950822.1) id HAA02377; Mon, 15 Sep 1997 07:57:18 -0400 (EDT) X400-Received: by /PRMD=iris/ADMD=mensatex/C=es/; Relayed; Mon, 15 Sep 1997 13:50:48 UTC+0100 Date: Mon, 15 Sep 1997 13:50:48 UTC+0100 X400-Originator: dqujfm0@PS.UIB.ES X400-Recipients: non-disclosure:; X400-Content-Type: P2-1984 (2) X400-MTS-Identifier: [/PRMD=iris/ADMD=mensatex/C=es/;970915135048] Content-Identifier: 393 From: Juan Frau To: Message-ID: <393*dqujfm0@PS.UIB.ES> Subject: NMR program MIME-Version: 1.0 (Generated by Ean X.400 to MIME gateway) HI everybody Does anybody have a list of programs able to perform a conformational analysis using NMR data? I know some of these programs like AngleSEarch, CUPID, FANTOM, but I would like to know the opinion of the users as well as about these programs and another related to and the address where we can get them? Thanks in advance Juan Frau ********************************************************************** Dr. Juan Frau Universitat Illes Balears Departament de Quimica Crta Valldemossa, km. 7.5 Palma de Mallorca- 07071 Spain Email: dqujfm0@ps.uib.es FAX: 34 71 17 34 26 ********************************************************************* From simek@olimp.irb.hr Mon Sep 15 09:24:24 1997 Received: from alef.in.irb.hr for simek@olimp.irb.hr by www.ccl.net (8.8.3/950822.1) id JAA02689; Mon, 15 Sep 1997 09:17:38 -0400 (EDT) Received: from olimp.irb.hr (olimp.irb.hr [161.53.128.17]) by alef.in.irb.hr (8.8.4/8.8.4) with SMTP id PAA01083 for ; Mon, 15 Sep 1997 15:17:32 +0200 (METDST) Received: from tom by olimp.irb.hr (MX V4.1 VAX) with SMTP; Mon, 15 Sep 1997 15:17:30 MET-DST Message-ID: <341DB484.583B@olimp.irb.hr> Date: Mon, 15 Sep 1997 15:19:48 -0700 From: Visnja Simek Reply-To: simek@olimp.irb.hr Organization: Rudjer Boskovic Institute X-Mailer: Mozilla 3.01 (Win16; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: casscf & excited states in G94 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hi ! I would be very grateful for advicehow to get out properties of excited states determined by the casscf method in g94. Thanks, thanks, thanks,... Visnja From bruno@antas.agraria.uniss.it Mon Sep 15 10:24:24 1997 Received: from ICINECA.CINECA.IT for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id KAA03186; Mon, 15 Sep 1997 10:15:58 -0400 (EDT) Received: from cinymp.cineca.it by ICINECA.CINECA.IT (IBM VM SMTP V2R2) with TCP; Mon, 15 Sep 97 16:05:15 ITA Received: from antas.agraria.uniss.it by cinymp.cineca.it with SMTP (5.61/CRI-80.1) id AA29551; Mon, 15 Sep 97 16:02:45 +0200 Date: Mon, 15 Sep 1997 16:02:03 +0100 (NFT) From: "Dr. Bruno Manunza" To: Marek Skowronek Cc: chemistry@www.ccl.net Subject: Re: CCL:Molscript In-Reply-To: <199709150952.LAA00945@kinga.cyf-kr.edu.pl> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Mon, 15 Sep 1997, Marek Skowronek wrote: > Dear Netters, > > I should be very grateful for inforamtion about the Molscript program. > How to obtain it ? Is it free for academic users? > > Thank you in advance > Marek Skowronek Dear Marek, you should contact the author Dr Per Kraulis at the following address: Dr. Per Kraulis Center for Structural Biochemistry Karolinska Institute NOVUM S-141 57 Huddinge SWEDEN phone +46 8 608 9266 fax +46 8 608 9290 email pjk@ciclid.csb.ki.se You'll have to sign a licence before obtaining the program. Regards Bruno Dr Bruno Manunza DISAABA (Dept. of Agricultural Environm. Sci) University of Sassari V.le Italia 39 07100 Sassari, ITALY phone: 39 79 229215 fax: 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it web: http://antas.agraria.uniss.it From jkl@ccl.net Mon Sep 15 10:49:09 1997 Received: from bedrock.ccl.net for jkl@ccl.net by www.ccl.net (8.8.3/950822.1) id JAA02963; Mon, 15 Sep 1997 09:50:19 -0400 (EDT) Received: from krakow.ccl.net for jkl@ccl.net by bedrock.ccl.net (8.8.6/950822.1) id JAA08289; Mon, 15 Sep 1997 09:50:16 -0400 (EDT) From: Jan Labanowski Received: for jkl@ccl.net by krakow.ccl.net (8.8.3/920428.1525) id JAA00997; Mon, 15 Sep 1997 09:50:15 -0400 (EDT) Date: Mon, 15 Sep 1997 09:50:15 -0400 (EDT) Message-Id: <199709151350.JAA00997@krakow.ccl.net> To: chemistry@www.ccl.net Subject: 98.09.14 NMR-EPR-98 conference, Bratislava, Slovakia Forwarding: Mail from 'Vladimir Malkin ' dated: Mon, 15 Sep 1997 14:39:17 +0200 (MET DST) Cc: jkl@ccl.net First Announcement/Circular: ---------------------------------------------------------------------------- CONFERENCE ON "Quantum Chemical Calculations of NMR and EPR Parameters" Bratislava (castle Smolenice), Slovakia, on 14 - 18 September, 1998. ---------------------------------------------------------------------------- Scientific Program ------------------ This four day conference will bring together scientists interested in the computation and interpretation of NMR and EPR parameters. In addition to the exchange between the developers and users of state-of-the-art quantum-chemical methods in the field, talks by leading experimentalists are planned. This should demonstrate possible applications in various scientific areas and define future challenges, ranging from the biological sciences and preparative chemistry to materials research. The meeting should also help to evaluate formal and computational similarities between NMR and EPR parameter computations. The main emphasis will be on non-empirical quantum chemical methods, including HF, post-HF, and DFT approaches. Attention will be given to electron correlation, relativistic effects, as well as to the effects of nuclear motion and environmental influences. Major Topics Include: --------------------- Studies of nuclear shielding tensors, spin-spin coupling, nuclear quadrupole coupling, hyperfine coupling, electronic g-tensors Organizing Committee -------------------- V.G. Malkin (Bratislava,Slovakia) (Chair) M. Kaupp (Stuttgart,Germany) International Scientific Committee ------------------------------------ W. Kutzelnigg (Bochum,Germany) J. Oddershede (Odense,Denmark) P. Pyykko (Helsinki,Finland) W.T. Raynes (Sheffield,UK) J.A. Tossell (Maryland,USA) Local Committee --------------- E. Komorowska, V.G. Malkin (Chair), O.L. Malkina, J. Noga D. Tunega, L. Turi Nagy List of speakers (up to now): ------------------------------------------ V. Barone (Napoli, Italy) R. J. Bartlett (Gainesville,USA) M. Buehl (Zuerich,Switzerland) D. M. Chipman (Notre Dame,USA) B. Engels (Bonn,Germany) L. A. Eriksson (Stockholm, Sweden) R. R. Ernst (Zuerich,Switzerland) J. C. Facelli (Salt Lake City,USA) J. Gauss (Mainz,Germany) F. Grein (Fredericton,Canada) N. C. Handy (Cambridge,UK) C. J. Jameson (Chicago,USA) S. Karna (USAF,USA) J. Oddershede (Odense,Denmark)) P. Pulay (Fayetteville,USA) W. T. Raynes (Sheffield, UK) K. Ruud (Oslo,Norway) D. R. Salahub (Montreal, Canada) N. M. Sergeyev (Moscow, Russia) E. van Lenthe (Nijmegen, The Netherlands) P. von R. Schleyer (Erlangen,Germany) R. E. Wasylishen (Halifax,Canada) J. Weber (Geneva,Switzerland) T. Ziegler (Calgary,Canada) ------------------------------------------ ---------------------------------------------------------------------------- Sponsored by the World Association of Theoretically Oriented Chemists (WATOC). ---------------------------------------------------------------------------- More information with continuous updates, as well as preliminary registration forms are available on the conference web pages: http://www.theochem.uni-stuttgart.de/~mkaupp/smolen.html http://www.savba.sk/sav/inst/uach/smolen.html To receive the official second circular, preliminary registration should be completed by e-mail to NMR98@savba.sk or by regular mail to: NMR-EPR-98 Institute of Inorganic Chemistry Slovak Academy of Sciences Dubravska Cesta 9 SK-84236 Bratislava Slovak Republic ---------------------------------------------------------------------------- NMR-EPR-98 Conference, Bratislava PRELIMINARY REGISTRATION FORM Name:................................................................. .....................(First Initial Last ); Title:.................... Institution:.......................................................... ...................................................................... Address:.............................................................. ...................................................................... ...................................................................... ...................................................................... Country:.............................................................. ...................................................................... Phone:................................................................ ...................................................................... FAX:.................................................................. Email:................................................................ Scientific contribution (tentative title):............................ ...................................................................... ############################################################################ From buyong@ibmnla.chem.uga.edu Mon Sep 15 12:24:26 1997 Received: from ibmnla.chem.uga.edu for buyong@ibmnla.chem.uga.edu by www.ccl.net (8.8.3/950822.1) id LAA03935; Mon, 15 Sep 1997 11:31:37 -0400 (EDT) From: Received: from localhost by ibmnla.chem.uga.edu (AIX 3.2/UCB 5.64/4.03) id AA13435; Mon, 15 Sep 1997 11:31:07 -0400 Date: Mon, 15 Sep 1997 11:31:04 -0400 (EDT) To: Anna.Chrostowska@univ-pau.fr Cc: chemistry@www.ccl.net Subject: Re: CCL:DFT-HF charges In-Reply-To: <199709150919.LAA34714@crisv3.univ-pau.fr> Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Try John E. Wampler : J. Chem. Inf. Comput. Sci. 1995, 35, 617. Good luck ================================================================= Dr. Buyong Ma buyong@ibmnla.chem.uga.edu Computational Center for Molecular Structure and Design Department of Chemistry University of Georgia Athens, Georgia 30602 USA Voice (706) 542-2044 ================================================================= On Mon, 15 Sep 1997 Anna.Chrostowska@univ-pau.fr wrote: > Dear colleague, > Could you please explain me if there is a direct correlation between DFT and HF total atomic charges. > Thank you > Anna Laporte-Chrostowska > anna.chrostowska@univ-pau.fr > > > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: Anna.Chrostowska@univ-pau.fr > -- Original Sender From: Address: Anna.Chrostowska@univ-pau.fr > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html > > From PEARLMAN@VAX.PHR.UTEXAS.EDU Mon Sep 15 14:24:24 1997 Received: from VAX.PHR.UTEXAS.EDU for PEARLMAN@VAX.PHR.UTEXAS.EDU by www.ccl.net (8.8.3/950822.1) id NAA05051; Mon, 15 Sep 1997 13:51:50 -0400 (EDT) From: Date: Mon, 15 Sep 1997 12:51:35 -0500 (CDT) To: CHEMISTRY@www.ccl.net CC: PEARLMAN@VAX.PHR.UTEXAS.EDU Message-Id: <970915125135.1d0ee@VAX.PHR.UTEXAS.EDU> Subject: Call for Abstracts -- Chemical Diversity at Dallas ACS Meeting Hello -- Dates have now been finalized for the various Symposia being organized for the COMP Division of the ACS at the National Meeting in Dallas next Spring. I will be organizing a 1.5-day symposium on the afternoon of March 31st and all day on April 1st, entitled "Diverse Perspectives of Chemical Diversity." Topics will include: - chemistry-space metrics (including fingerprints) - metric validation - diversity-related algorithms - use of diversity software for library design, pro's and con's - use of diversity software for other diversity-related tasks, pro's and con's In keeping with recent tradition, the symposium program will be a mix of invited and contributed papers. If you would like to present a 30-minute talk at this symposium, please send me an abstract AS SOON AS POSSIBLE so that I can assemble a balanced program. I fear that, with only 3 half-day sessions, the program will be very crowded and I urge you to send your abstracts as soon as possible. Although a rough, e-mailed abstract will suffice for program-planning purposes, please note that (according to ACS rules, not mine!) you MUST send me 4 paper copies of a 150-word (max) abstract on the official ACS Abstract Form prior to October 20, 1997 (even though the meeting is not until March/April 1998). I look forward to hearing from you! -- Bob Pearlman Robert S. Pearlman, Ph.D Coulter R. Sublett Regents Chair in Pharmacy and Director, Laboratory for Molecular Graphics and Theoretical Modeling College of Pharmacy University of Texas Austin, Texas 78712 512-471-3383 (voice) 512-471-7474 (FAX) pearlman@vax.phr.utexas.edu From shaomeng@helix.nih.gov Mon Sep 15 16:24:26 1997 Received: from helix.nih.gov for shaomeng@helix.nih.gov by www.ccl.net (8.8.3/950822.1) id QAA06023; Mon, 15 Sep 1997 16:23:27 -0400 (EDT) Received: (from shaomeng@localhost) by helix.nih.gov (8.8.5/8.8.5) id QAA19445; Mon, 15 Sep 1997 16:23:25 -0400 (EDT) Date: Mon, 15 Sep 1997 16:23:24 -0400 (EDT) From: Shaomeng Wang To: CHEMISTRY@www.ccl.net cc: Shaomeng Wang Subject: C-13 NMR Spectra Prediction Program Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Colleagues, Does anyone have information on computer programs that predict the C-13 NMR Spectra for organic compounds and how much they cost? Thanks, Shaomeng Wang Georgetown University Medical Center From Lchen@mdli.com Mon Sep 15 17:24:27 1997 Received: from mdli.com for Lchen@mdli.com by www.ccl.net (8.8.3/950822.1) id RAA06198; Mon, 15 Sep 1997 17:07:56 -0400 (EDT) Received: from puffin.mdli.com ([191.254.19.10]) by gateway.mdli.com with ESMTP id <5460>; Mon, 15 Sep 1997 14:05:23 -0700 Received: from gimli.mdli.com by puffin.mdli.com (8.8.5/BCH1.0) id OAA21807; Mon, 15 Sep 1997 14:07:11 -0700 (PDT) Received: from ostrich (ostrich.mdli.com) by mdli.com (PMDF V5.1-5 #23928) with SMTP id <01INOABB3KXQ91WL0C@mdli.com>; Mon, 15 Sep 1997 14:08:16 PDT Date: Mon, 15 Sep 1997 12:59:36 -0700 From: "Lingran Chen, x1305" Subject: Re: CCL:C-13 NMR Spectra Prediction Program Sender: lchen@mdli.com To: shaomeng@helix.nih.gov Cc: CHEMISTRY@www.ccl.net, lchen@mdli.com Message-id: <341D93A8.59E2@mdli.com> Organization: MDL Information Systems, Inc. MIME-version: 1.0 X-Mailer: Mozilla 3.01Gold (X11; I; IRIX 6.2 IP22) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit References: Dear Shaomeng: There are sevaral methods for prediction of the C-13 NMR Spectra of organic compounds; one of which is described in the following paper: Lingran Chen and Wolfgang Robien: OPSI: A Universal Method for Prediction of 13C-NMR Spectra Based on Optimized Additivity Models, Anal. Chem., 1993, 65, 2282-2287. and has been incorporated into the CSEARCH NMR DATABASE system, which also offers another method based on the HOSE-code. The CSEARCH system is available from Prof. W. Robien at Institute of Organic Chemistry, University of Vienns, Vienna, Austria. His email address is as follows: wr@felix.orc.univie.ac.at Hope this will help. -Lingran ********************************************************** Lingran Chen, Ph.D. Senior Scientific Programmer MDL Information Systems, Inc. 14600 Catalina Street San Leandro CA 94577 Phone: (510) 895-1313, Ext. 1305 FAX: (510) 614-3616 Email: LCHEN@MDLI.COM URL: http://www.mdli.com http://syngen2.chem.brandeis.edu/~chen/lingran.html ********************************************************** Shaomeng Wang wrote: > > Dear Colleagues, > > Does anyone have information on computer programs that predict > the C-13 NMR Spectra for organic compounds and how much they cost? > > Thanks, > > Shaomeng Wang > Georgetown University Medical Center > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: shaomeng@helix.nih.gov > -- Original Sender From: Address: shaomeng@helix.nih.gov > CHEMISTRY@www.ccl.net: Everybody | CHEMISTRY-REQUEST@www.ccl.net: Coordinator > MAILSERV@www.ccl.net: HELP CHEMISTRY or HELP SEARCH | Gopher: www.ccl.net 73 > Anon. ftp: www.ccl.net | CHEMISTRY-SEARCH@www.ccl.net -- archive search > Web: http://www.ccl.net/chemistry.html From smb@smb.chem.niu.edu Mon Sep 15 19:24:27 1997 Received: from cz2.chem.niu.edu for smb@smb.chem.niu.edu by www.ccl.net (8.8.3/950822.1) id SAA06727; Mon, 15 Sep 1997 18:42:43 -0400 (EDT) Received: from cz.chem.niu.edu by cz2.chem.niu.edu via SMTP (920330.SGI/920502.SGI.AUTO) for CHEMISTRY@www.ccl.net id AA19761; Mon, 15 Sep 97 17:27:28 -0500 Received: from smb.chem.niu.edu by cz.chem.niu.edu via SMTP (920330.SGI/890607.SGI) (for @cz2.chem.niu.edu:CHEMISTRY@www.ccl.net) id AA22716; Mon, 15 Sep 97 17:41:08 -0500 Received: from smb by smb.chem.niu.edu via SMTP (940816.SGI.8.6.9/940406.SGI) for id RAA15202; Mon, 15 Sep 1997 17:42:15 -0500 Sender: smb@smb.chem.niu.edu Message-Id: <341DB9C6.794B@smb.chem.niu.edu> Date: Mon, 15 Sep 1997 17:42:15 -0500 From: Steven Bachrach X-Mailer: Mozilla 3.01 (X11; I; IRIX 5.3 IP12) Mime-Version: 1.0 To: computational chemistry list Subject: ECCC-4 Abstract Dealine Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Just a brief reminder that the deadline for submission of abstracts to the Fourth Electornic Computational Chemistry Conference (ECCC-4)is September 26, 1997. Abstracts can be submitted in all subdisciplines of computational chemistry. As always, the conference will be held entirely on the internet and there is NO REGISTRATION FEE. Complete details on the conference are available at http://hackberry.chem.niu.edu/ECCC4 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 val@acdlabs.com Mon Sep 15 20:24:28 1997 Received: from toronto.acdlabs.com for val@acdlabs.com by www.ccl.net (8.8.3/950822.1) id TAA07071; Mon, 15 Sep 1997 19:53:11 -0400 (EDT) Received: from val (val.acdlabs.com [207.176.233.28]) by toronto.acdlabs.com (8.8.5/8.7.3) with SMTP id TAA26789; Mon, 15 Sep 1997 19:51:56 -0400 (EDT) Message-Id: <199709152351.TAA26789@toronto.acdlabs.com> From: "Val Kulkov" To: "Shaomeng Wang" , Subject: Re: CCL:C-13 NMR Spectra Prediction Program Date: Mon, 15 Sep 1997 19:51:44 -0400 MIME-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: 7bit X-Priority: 3 X-MSMail-Priority: Normal X-Mailer: Microsoft Outlook Express 4.71.1008.3 X-MimeOle: Produced By Microsoft MimeOLE Engine V4.71.1008.3 Dear Shaomeng: there is a commercial package called ACD/CNMR for C-13 spectra predictions available from Advanced Chemisty Development, Inc (ACD). It's a PC/Windows program. You can find more information about it and download demo version at http://www.acdlabs.com/product/cnmr/ What's probably the most interesting is that you can try to get instant C-13 spectra predictions at ACD Website at http://www.acdlabs.com/ilab/, no matter what platform you are on, as long as you have Netscape 3.0 or later. CNMR spectra, peak assignments, etc. are visualized by Java applets. This service goes commercial very soon and days of free access are literally numbered, so please hurry up to try it while it's free. Sincerely, -- ************************************************************** Val Kulkov Advanced Chemistry Development, Inc. val@acdlabs.com Phone +1(416)368-3435 Fax +1(416)368-5596 -----Original Message----- From: Shaomeng Wang To: CHEMISTRY@www.ccl.net Cc: Shaomeng Wang Date: Monday, September 15, 1997 6:41 PM Subject: CCL:C-13 NMR Spectra Prediction Program >Dear Colleagues, > >Does anyone have information on computer programs that predict >the C-13 NMR Spectra for organic compounds and how much they cost? > >Thanks, > >Shaomeng Wang >Georgetown University Medical Center >