From kharroub@cit.enscm.fr Fri Dec 12 04:39:47 1997 Received: from cit.enscm.fr for kharroub@cit.enscm.fr by www.ccl.net (8.8.3/950822.1) id EAA04640; Fri, 12 Dec 1997 04:22:02 -0500 (EST) Received: from [193.52.205.156] by cit.enscm.fr (AIX 4.1/UCB 5.64/4.03) id AA20310; Fri, 12 Dec 1997 10:10:29 +0100 Message-Id: <3.0.2.32.19971212102013.00918700@cit.enscm.fr> X-Sender: kharroub@cit.enscm.fr X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.2 (32) Date: Fri, 12 Dec 1997 10:20:13 +0100 To: CHEMISTRY@www.ccl.net From: Kharroubi Mohamed Subject: Bond Dissociation Energies Cc: CHEMISTRY@www.ccl.net Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear CCLer's I would like to thank the people who have kindly helped me and I list below a summary of what I have received. Sincerely and merry christmas to all of you. Hello Mohamed, one of the methods I know is the Transition State Method from T. Ziegler and A. Rauk : T. Ziegler , A. Rauk Theoret. Chim. Acta (Berl.) 46, 1-10 (1977) which is originally a method for the calculation of bonding energies within the Hartree Fock Slater method, but it can be extended to the more advanced DFT methods. I hope this is of any help to you. Greetings. Mohamed, we've calculated a few simple BDE's check out, J.Phys.Chem. A 101(1997)8119 - and ref.s therein Hi, Kharroubi, I would try give a answer. Which BDEs in the molecules are you interested in? I have an approach for predicting the BDEs of organic, organometllic and biologically active species. Now the values of trillions of BDEs can be estimated easily by my method and a calculator (not computer so far). Please draw the molecular structure you are interested in and send a fax to me. I would give you the answers ASAP. By the way, please tell me if you know a company wants to consider an electronic version of my method. Mohamed, You may want to look at the following papers dealing with BDE calculations. Regards, ------------------------------------------------------------------ 1. Benson, S. W. J. Chem. Educ. 1965, 42, 502. 2. Szwarc, M. Chem. Rev. 1950, 47, 75. 3. Golden, D. M.; Benson, S. W. Chem. Rev. 1969, 69, 125. 4. Benson, S. W.; O'Neal, H. E. Free Radicals; Wiley: New York, 1973; Vol. 2. 5. Kerr, J. A. In Handbook of Chemistry and Physics; CRC Press: Boca Raton, Fl.; 1981, pp F-222. 6. Baghal-Vayjooee, M. H.; Colussi, A. J.; Benson, S. W. J. Am. Chem. Soc. 1978, 101, 3214. 7. Baghal-Vayjooee, M. H.; Benson, S. W. J. Am. Chem. Soc. 1979, 101, 2838. 8. Baghal-Vayjooee, M. H.; Colussi, A. J.; Benson, S. W. Int. J. Chem. Kinet. 1979, 11, 147. 9. Robinson, P. J.; Holbrook, K. A. Unimolecular Reactions; Wiley: New York, 1972. 10. Bogan, D.; Setser, D., N. Fluorine-Containing Free Radicals: Kinetics and Dynamics of Reactions; Am. Chem. Soc.: Washington, D. C., 1978. 11. Luo, Y. R.; Holmes, J. L. J. Mol. Struct. (Theochem) 1993, 281, 123. ------------------------------------------------------------------ Maybe this is not quite what you want, but a book on computational thermochemistry will be published in the ACS Symposium Series in January. =================================== Mohamed KHARROUBI LCA UPRSA-5076 ENSCM 8, rue de l'Ecole Normale F-34296 MONTPELLIER CEDEX 5 FRANCE tel: 04.67.14.72.06 fax: 04.67.14.72.20 e-mail: kharroub@cit.enscm.fr ==================================== From wahle@msi.com Fri Dec 12 05:39:46 1997 Received: from bioc1.msi.com for wahle@msi.com by www.ccl.net (8.8.3/950822.1) id EAA04729; Fri, 12 Dec 1997 04:43:47 -0500 (EST) Received: from mica.msi.com by bioc1.msi.com via SMTP (931110.SGI/930416.SGI) for chemistry@www.ccl.net id AA13032; Fri, 12 Dec 97 01:43:41 -0800 Received: from scheiner-pc.msi.com (visitor1.msicam.co.uk) by mica.biosym.com.msi.com (4.1/SMI-4.1) id AA14320; Fri, 12 Dec 97 01:51:51 PST Message-Id: <3.0.32.19971212034405.006a0af0@146.202.6.217> X-Sender: wahle@146.202.6.217 X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Fri, 12 Dec 1997 03:44:08 -0600 To: chemistry@www.ccl.net From: "Mark C. Wahle" Subject: MSI symposium links now up Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" This message concerns yesterday's announcement of MSI's International Symposium "New Approaches in Pharmaceutical Development" in February, 1998. For those of you who had problems accessing our web page yesterday, the links have now been established. We apologize for any inconvenience. As a reminder, details of the symposium can be accessed at http://www.msi.com/info/consortia/pdc/Symposium.html Mark Mark C. Wahle, Ph.D. * Phone: WORK (314) 849-5852 PDC Applications Scientist * FAX (314) 849-5863 Molecular Simulations Inc. * Email: wahle@msi.com 9641 Chancelorsville Drive * Web: http://www.msi.com St. Louis, MO 63126 * From Mehmet.Kabak@science.ankara.edu.tr Fri Dec 12 09:39:50 1997 Received: from eros.science.ankara.edu.tr for Mehmet.Kabak@science.ankara.edu.tr by www.ccl.net (8.8.3/950822.1) id JAA06688; Fri, 12 Dec 1997 09:19:21 -0500 (EST) Received: from localhost (kabak@localhost) by eros.science.ankara.edu.tr (8.8.7/8.8.7) with SMTP id RAA08089 for ; Fri, 12 Dec 1997 17:01:49 +0200 Date: Fri, 12 Dec 1997 17:01:49 +0200 (EET) From: "Res.Ass.Mehmet Kabak" Reply-To: "Res.Ass.Mehmet Kabak" To: chemistry@www.ccl.net Subject: two seperate molecules _ MOPAC6.0 In-Reply-To: <199712112028.PAA14082@alchemy.chem.utoronto.ca> Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL's, Could anyone help me, - How can I give two seperate molecules in a Mopac6.0 input file (in internal coordinates)? (I tried Babel but it connects two molecules). - I wanted to energy minimization (AM1 XYZ PRECISE) of two seperate molecules in cartesian coordinates (by giving 1 after each x, y, z values). Is this a correct process? Thank from now on for any messages. Mehmet Kabak e-mail : kabak@science.ankara.edu.tr From culmer@surfshop.net Fri Dec 12 09:49:25 1997 Received: from mail.surfshop.net for culmer@surfshop.net by www.ccl.net (8.8.3/950822.1) id JAA06697; Fri, 12 Dec 1997 09:20:52 -0500 (EST) Received: from chuck (dialup092.surfshop.net [208.144.67.92]) by mail.surfshop.net (8.8.5/8.8.5) with SMTP id JAA00447 for ; Fri, 12 Dec 1997 09:14:09 -0500 (EST) Message-ID: <34929608.2171@surfshop.net> Date: Sat, 13 Dec 1997 09:04:56 -0500 From: culmer Reply-To: culmer@surfshop.net Organization: me X-Mailer: Mozilla 3.0Gold (WinNT; I) MIME-Version: 1.0 To: CHEMISTRY@www.ccl.net Subject: Recruiting Firms - Summary Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Hello all, I just wanted to thank everyone that responded to my inquiry about placement firms/head hunters/recruiters. By far, the most quoted firm is Molecular Solutions, co-run by Allen Richon and Merry Ambos. http://www.awod.com/netsci/Companies/Molsol/molsol.html Lisa Balbes from Osiris Consultants also suggested that Executive Biosearch may be able to help place/recruit. http://www.scientificjobs.com/ One other firm was mentioned by someone that wished to remain anonymous. This person was not overly happy with their behavior. The firm was National Search Associates. Again, I thank all who responded. Chuck Charles W. Ulmer, II, Ph.D. | Senior Scientist | voice: (814) 255-7859 The DASGroup, Inc. | fax: (814) 255-3517 1732 Lyter Drive, 2nd Floor | email: culmer@dasgroup.com Johnstown, PA 15905 | WWW: http://www.dasgroup.com Contract R&D specialists in modeling, simulation, synthesis, and risk assessment for chemistry, materials science, and biotechnology. From luca@lcfs.chim.UNIFI.IT Fri Dec 12 15:39:54 1997 Received: from cesit1.unifi.it for luca@lcfs.chim.UNIFI.IT by www.ccl.net (8.8.3/950822.1) id OAA07994; Fri, 12 Dec 1997 14:42:06 -0500 (EST) Received: from Firenze10-93.tin.it (Firenze10-93.tin.it) by CESIT1.UNIFI.IT (PMDF V5.0-4 #3688) id <01IR3LNDOMCG001FDN@CESIT1.UNIFI.IT> for chemistry@www.ccl.net; Fri, 12 Dec 1997 20:40:49 +0100 (MET) Date: Fri, 12 Dec 1997 20:46:41 +0100 From: Luca Pedocchi Subject: EXAFS analysis code To: chemistry@www.ccl.net Message-id: <349194A1.B9C4A195@lcfs.chim.UNIFI.IT> MIME-version: 1.0 X-Mailer: Mozilla 4.03 [en] (Win95; I) Content-type: text/plain; charset=us-ascii Content-transfer-encoding: 7bit Dear CCLers, I just started working on EXAFS data. The code I'm using is EXCURV88, which runs only on a small vax station. I'm a newbie in this field, so I wonder if somebody would be so kind to point out packages helping EXAFS data interpretation on biological materials (enzimes and so on). I know the code I'm using now is part of MSI package, but I would rather prefere something not strictly platform dependent (a Linux running code, even if i have to pay for it, would be the top). Thank you very much. Best regards Luca -- Dr. Luca Pedocchi Laboratorio di Chimica Fisica delle Interfasi via Cavour, 82 - 50129 Firenze - ITALY http://lcfs.chim.unifi.it/solid/pedocchi e-mail luca@lcfs.chim.unifi.it phone +39-55-2757793 fax +39-55-219802 Non esistono uomini cattivi, se sono cucinati bene (Stefano Benni) From bersuker@ne059.cm.utexas.edu Fri Dec 12 17:39:53 1997 Received: from ne059.cm.utexas.edu for bersuker@ne059.cm.utexas.edu by www.ccl.net (8.8.3/950822.1) id RAA08635; Fri, 12 Dec 1997 17:08:30 -0500 (EST) From: Received: by ne059.cm.utexas.edu (AIX 3.2/UCB 5.64/4.03) id AA12368; Fri, 12 Dec 1997 16:00:36 -0600 Message-Id: <9712122200.AA12368@ne059.cm.utexas.edu> Subject: Young Teoretical (Computational) Chemists Wanted To: CHEMISTRY@www.ccl.net Date: Fri, 12 Dec 1997 16:00:35 -0600 (CST) Cc: cmao771@charon.cc.utexas.edu (Isaac B. Bersuker) X-Mailer: ELM [version 2.4 PL25] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit In continuation of my previous message of November 3, 1997, I am still looking for young Teoretical (Computational) Chemists with a Master degree and/or experience in this field to work with me as Research Assistants during their GRADUATE STUDIES. Our Project includes Molecular Modeling, a part of it can be seen from our recent publication in Internat. J. Quant. Chem., 63, 1051 (1997). I can support PhD students with approximately $16,000 per year plus fringe benefits (and Austin, Texas, is a relatively low- cost city). If interested, please, send me your CV with a cover letter. The Application Deadline for Graduate Studies from the 98 fall semester is February 1, 1998. -- * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * Isaac B. Bersuker | E-mail: Dept. of Chemistry | bersuker@eeyore.cm.utexas.edu Univeristy of Texas at Austin | Vox: (512) 471-4671 Austin, TX 78712 | Fax: (512) 471-8696 * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * * *