From hola@sg1512.chemie.uni-marburg.de Wed Dec 3 05:38:53 1997 Received: from sg1512.chemie.uni-marburg.de for hola@sg1512.chemie.uni-marburg.de by www.ccl.net (8.8.3/950822.1) id FAA23378; Wed, 3 Dec 1997 05:29:47 -0500 (EST) Received: from sg1512 (localhost [127.0.0.1]) by sg1512.chemie.uni-marburg.de (950413.SGI.8.6.12/950213.SGI.AUTOCF) via SMTP id LAA25941 for ; Wed, 3 Dec 1997 11:29:47 +0100 Sender: hola@sg1512.chemie.uni-marburg.de Message-ID: <3485349B.41C6@sg1512.chemie.uni-marburg.de> Date: Wed, 03 Dec 1997 11:29:47 +0100 From: Holger Hermann X-Mailer: Mozilla 3.01SC-SGI (X11; I; IRIX64 6.2 IP28) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Metal-metal interactions in organometalic compounds Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, my question concerns metal-metal interactions in organometallic compounds. Has anybody some info, knowledge or references about this topic ? I'm especially interested in some literature referring to copper-copper interactions and about a way to perform quantum chemical calculations that yield reliable results (at least structural data - if possible interaction energies). Thanks a lot in advance. Holger Hermann ******************************************** Holger Hermann Hans-Meerwein-Str. 35032 Marburg a. Lahn (Germany) Phone: +0049/(0)6421/28-5591 Fax: +0049/(0)6421/8917 E-Mail: hola@sg1512.chemie.uni-marburg.de ******************************************** From armel@fluo.univ-lemans.fr Wed Dec 3 06:38:56 1997 Received: from aviion.univ-lemans.fr for armel@fluo.univ-lemans.fr by www.ccl.net (8.8.3/950822.1) id GAA23612; Wed, 3 Dec 1997 06:03:08 -0500 (EST) Received: from fluo.univ-lemans.fr by aviion.univ-lemans.fr (SMI-8.6/SMI-SVR4) id KAA11531; Wed, 3 Dec 1997 10:49:19 GMT Received: from pcb4122.univ-lemans.fr by fluo.univ-lemans.fr (AIX 3.2/UCB 5.64/4.03) id AA10282; Wed, 3 Dec 1997 10:41:26 +0100 Message-Id: <3.0.1.32.19971203110254.006a5914@fluo.univ-lemans.fr> X-Sender: armel@fluo.univ-lemans.fr X-Mailer: Windows Eudora Light Version 3.0.1 (32) Date: Wed, 03 Dec 1997 11:02:54 +0100 To: chemistry@www.ccl.net From: Armel Le Bail Subject: Re: CCL:M:MJS Dewar died October 10 In-Reply-To: <347BBD9B.6131@microsimulations.com> References: <9711201406.AA44424@134.193.11.2> Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Willie Cui wrote: >I share you respect to Prof. Dewar and feel the lost of him passing >away. > >On your message, you raised a very import point that his contribution >to chemistry worthy of the Nobel prize. I am wondering if computational >chemistry is overlooked by the Nobel prize committee. You may look at the computational chemists performances and try to guess the next Nobel with the ISI's 1000 Most Cited Chemists list : http://fluo.univ-lemans.fr:8001/1000chimistes.html A kind of Pandora box... Armel Le Bail - Universite du Maine - Laboratoire des Fluorures CNRS UPRESA 6010 - Avenue O. Messiaen - 72085 Le Mans cedex 9 - France Web : http://fluo.univ-lemans.fr:8001/ From Krys.Radacki@ac.rwth-aachen.de Wed Dec 3 10:38:56 1997 Received: from mail.rwth-aachen.de for Krys.Radacki@ac.rwth-aachen.de by www.ccl.net (8.8.3/950822.1) id JAA24743; Wed, 3 Dec 1997 09:58:30 -0500 (EST) Received: from 407L.ac.rwth-aachen.de (r304.ac.RWTH-Aachen.DE) by mail (PMDF V5.1-10 #23726) with SMTP id <01IQQR5607188WVYQQ@mail> for chemistry@www.ccl.net; Wed, 3 Dec 1997 15:57:36 +0100 Date: Wed, 03 Dec 1997 15:56:56 +0100 From: Krzysztof Radacki Subject: Re: CCL:Need help English>Polish In-reply-to: X-Sender: kradacki@mail.rwth-aachen.de To: chemistry@www.ccl.net Message-id: <3.0.3.32.19971203155656.007a2890@mail.rwth-aachen.de> MIME-version: 1.0 X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.3 (32) Content-type: text/plain; charset="iso-8859-1" Content-transfer-encoding: quoted-printable References: At 21:15 02.12.97 -0500, you wrote: >Don't the Poles use IUPAC ? Use Russian if necessary. We use but language is language not IUPAC and-by the way-polish is not russian. Are you also sure that names below are IUPAC? >On Thu, 27 Nov 1997, Richard Essery & Grazyna Oszczygiel wrote: > >> I need the Polish for the following substances. If you can help me I would >> really appreciate it. If not, please forward this request on to someone who >> may be able to help. >> Rich and Grazyna=20 No garanttee. ethyl isopropyl ketone =3D keton etylowo-iso-propylowy =20 ethylenediaminetetraacetic acid sodium salt =3D s=F3l sodowa kwasu ethylenodiaminotetraoctowego=20 =20 hydroquinone bis(2-hydroxyethyl) ether <=3D Is it IUPAC ?=20 bis(2-hydroksyetylo) hydrochinon =20 poly((dimethyl co-methyl-(6-diozo-5,6-dihydro-5-oxo- 1-naphthylenesulphonylamino)propyl)siloxane) =3D ?=20 but it shuld be something like: poli((dimetylo co-metylo-(6-diozo-5,6-dihydro-5-okso- 1-naftylenosulfonylamino)propylo)siloksan) propylene glycol monomethyl ether acetate <=3D It seems that isn't IUPAC. =20 tert-butylamine borane =3D tert-butyloamino boran 1,3-diamino-2-propanoltetraacetic acid tetrapotassium salt =3D=20 s=F3l potasowa kwasu 1,3-diamino-2-propanolotetraoctowego=20 Krzys Radacki = _________________________--------------------------------------------------= -- ------------------------- e-mail: Krys.Radacki@ac.RWTH-Aachen.DE = --- ------------------------- e-mail: Krys.Radacki@ac.RWTH-Aachen.DE = --- ---------------------------------------------------------------------------- - From jankowc@umoncton.ca Wed Dec 3 13:38:58 1997 Received: from altair.ci.umoncton.ca for jankowc@umoncton.ca by www.ccl.net (8.8.3/950822.1) id NAA26032; Wed, 3 Dec 1997 13:01:50 -0500 (EST) Received: from rigel.ci.umoncton.ca (rigel.ci.umoncton.ca [139.103.8.1]) by altair.ci.umoncton.ca with ESMTP (8.7.5/8.7.3) id OAA25850 for ; Wed, 3 Dec 1997 14:01:51 -0400 (AST) Received: from RIGEL/SpoolDir by rigel.ci.umoncton.ca (Mercury 1.32); 3 Dec 97 13:58:33 -0400 Received: from SpoolDir by RIGEL (Mercury 1.32); 3 Dec 97 13:58:07 -0400 From: "CHRISTOPHE JANKOWSKI" Organization: Universite de Moncton To: chemistry@www.ccl.net Date: Wed, 3 Dec 1997 13:57:58 -0400 Subject: naming strange compounds , english to polish chemical translatio X-Confirm-Reading-To: "CHRISTOPHE JANKOWSKI" X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail for Windows (v2.54FR) Message-ID: <7D113B415A@rigel.ci.umoncton.ca> Rich and Grazyna, I tried to name some of your compounds as: 1.keton etylowoisopropylowy or keton isopropyloetylowy 2. sol sodowa kwasu etylenodwuaminoczterooctowego 3.eter bis - 2-hydroksyetylowy hydrochinonu 4.polimer dwumetylo ko metylo ( 6- dwuazo-5,6-dwuhydro-5-oxo-naftylenosulfonylamino propylo krzemoianowy ( one can try better - nomenclature of polymers - who invented that ? ) I think that you have wrong name diozo is rather diazo , ko could be spelled even in polish co. 5. octan eteru mono metylo propylenowego 6. tert butyloamino boran ( can be named t- insted or trzeciorzedowy) 7. sol potsowa kwasu 1,3-dwuamino 2- propanolo czterooctowego or 1,3-dwuamino 2- propanolo czterooctan potasowy Best regards Chris K Jankowski professor of organic chemistry but not necessarily expert in nomenclature of strange compounds From dapprich@mailer.uni-marburg.de Mon Dec 1 09:38:33 1997 Received: from mail.chemie.uni-marburg.de for dapprich@mailer.uni-marburg.de by www.ccl.net (8.8.3/950822.1) id JAA10965; Mon, 1 Dec 1997 09:30:55 -0500 (EST) Received: from spock.chemie.uni-marburg.de (sg1509.Chemie.Uni-Marburg.DE [137.248.151.107]) by mail.chemie.uni-marburg.de (8.8.8/8.8.7/schn) with SMTP id PAA00546; Mon, 1 Dec 1997 15:27:42 +0100 (CET) Sender: dapprich@mail.chemie.uni-marburg.de Message-ID: <3482C95C.167E@mailer.uni-marburg.de> Date: Mon, 01 Dec 1997 15:27:40 +0100 From: "Dr. Stefan Dapprich" Organization: Philipps University Marburg X-Mailer: Mozilla 3.01 (X11; I; IRIX 5.3 IP22) MIME-Version: 1.0 To: Yubo Fan CC: chemistry@www.ccl.net Subject: Re: geometry optimization References: <199711251125.TAA08613@guomai.sh.cn> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Yubo Fan wrote: > I am doing geometry optimization of a big molecule. I think it is > impossible for me to do these jobs for the whole molecule which contains > over 40 C atoms, so I want to split it into several parts and calculate > each of them respectively. Then I will put them together. Is this thought > possible? If possible, could you please give me some advice or reference > with the same kind of work. The next Gaussian release will allow you to specify different levels of theory for different parts of the molecule. You can perform geometry optimizations as well as frequency calculations at the combined level. The method is called ONIOM and its implementation will be described in an upcoming paper. However, you might want to take a look at previous - slightly different - incarnations of the method (called IMOMM and IMOMO). See, for example: F. Maseras, K. Morokuma, J. Comput. Chem. 1995, 16, 1170. S. Humbel, S. Sieber, K. Morokuma, J. Chem. Phys. 1996, 105, 1959. M. Svensson, S. Humbel, R. D. J. Froese, T. Matsubara, S .Sieber, K. Morokuma, J. Phys. Chem. 1996, 100, 19357. Hope this helps, Stefan -- +----------------------------------------------------------------------+ Dr. Stefan Dapprich Philipps-Universitaet Marburg, FB Chemie Hans-Meerwein-Str. D-35032 Marburg Phone +49-6421-28-5561 Fax +49-6421-28-2189 Email dapprich@mailer.uni-marburg.de "to be or nut^H^H -- sh^Gt, how do I delete.^?^? Oh No Oh NO^D^D -- How do I get out of this thing anyway ^C^C^C Kill it ^Z^Z^Z (mumble mumble) Bus error (core dumped) +----------------------------------------------------------------------+ From yschickel@beilstein.com Mon Dec 1 11:38:33 1997 Received: from mail.beilstein.com for yschickel@beilstein.com by www.ccl.net (8.8.3/950822.1) id LAA11685; Mon, 1 Dec 1997 11:21:26 -0500 (EST) Received: by mail.beilstein.com from localhost (router,SLMail V2.5); Mon, 01 Dec 1997 09:12:50 -0700 Received: by mail.beilstein.com from pc-ysk.beilstein.de (194.152.36.150::mail daemon; unverified,SLMail V2.5); Mon, 01 Dec 1997 09:12:49 -0700 Message-Id: <3.0.32.19971201172145.00693b94@mail.beilstein.com> X-Sender: "yschickel" X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Mon, 01 Dec 1997 17:21:54 +0100 To: chemistry@www.ccl.net From: "Yvonne Schickel" Subject: Beilstein's CrossFire wins Eur. IT-Prize Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1" Content-Transfer-Encoding: quoted-printable Frankfurt, Germany - Beilstein Information Systems' chemical information system CrossFireplusReactions has been honoured with the 1997 European Information Technology Prize: a premi=E8re for chemistry. For further information, please consult http://www.beilstein.com. From ccl@www.ccl.net Mon Dec 1 20:38:39 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id UAA14731; Mon, 1 Dec 1997 20:02:41 -0500 (EST) Received: from auric.chem.csiro.au for Dave.Winkler@molsci.csiro.au by bedrock.ccl.net (8.8.6/950822.1) id UAA01157; Mon, 1 Dec 1997 20:02:27 -0500 (EST) Received: from [138.194.46.107] (cpr-46107.chem.csiro.au) by auric.chem.csiro.au with SMTP id AA29075 (5.67b/IDA-1.5 for chemistry@ccl.net); Tue, 2 Dec 1997 12:01:25 +1100 X-Sender: win097@auric.chem.csiro.au Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 2 Dec 1997 12:01:23 +1000 To: CHMINF-L@LISTSERV.INDIANA.EDU, chemistry@ccl.net From: "Dr. Dave Winkler" Subject: SGI O2 modelling benchmarks Dear Netters, I have an SGI Indigo 2xl (100Mhz IP22 processor, MIPS R4000 chip, 64 MB RAM) running Tripos' Sybyl for molecular modelling modelling. I have to chance to purchase a low-end O2 machine. Can anyone give me the likely 'real world' performance improvement (CPU intensive and graphics intensive tasks) with a given O2 configuration for Sybyl or similar modelling package? Cheers, Dave Dr. David A. Winkler Email: dave.winkler@molsci.csiro.au Senior Principal Research Scientist Voice: 61-3-9545-2477 CSIRO Division of Molecular Science Fax: 61-3-9545-2446 Private Bag 10,Clayton South MDC, http://www.csiro.au Clayton 3169, Australia http://www.molsci.csiro.au From jenninaj@mh.uk.sbphrd.com Tue Dec 2 04:38:44 1997 Received: from ns01.sbphrd.com for jenninaj@mh.uk.sbphrd.com by www.ccl.net (8.8.3/950822.1) id DAA16467; Tue, 2 Dec 1997 03:41:20 -0500 (EST) Received: by ns01.sbphrd.com; id DAA10433; Tue, 2 Dec 1997 03:41:20 -0500 Received: from phinet.sbphrd.com(139.136.64.5) by ns01.sbphrd.com via smap (3.2) id xma010418; Tue, 2 Dec 97 03:41:00 -0500 Received: from hbu037.ha.uk.sbphrd.com by phinet.sbphrd.com; (5.65v3.0/1.1.8.2/06Mar95-1250PM) id AA01380; Tue, 2 Dec 1997 03:40:59 -0500 Received: from hgu118.ha.uk.sbphrd.com (hgu118.ha.uk.sbphrd.com [139.136.157.118]) by hbu037.ha.uk.sbphrd.com (8.8.5/pe/sbphrd/mh/970220) with ESMTP id IAA24296; Tue, 2 Dec 1997 08:40:58 GMT Received: from localhost (jenninaj@localhost) by hgu118.ha.uk.sbphrd.com (8.8.5/pe/sbphrd/clnt/970220) with SMTP id IAA24155; Tue, 2 Dec 1997 08:40:57 GMT X-Authentication-Warning: hgu118.ha.uk.sbphrd.com: jenninaj owned process doing -bs Date: Tue, 2 Dec 1997 08:40:56 +0000 (GMT) From: Andy Jennings To: Paddy Kane <94970459@tolka.dcu.ie> Cc: CCL Every Subject: Re: CCL:HyperChem: Incorrect geometries in amines In-Reply-To: Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII On Mon, 1 Dec 1997, Paddy Kane wrote: > > Hi, Hi Paddy > > I am a user of HyperChem, version 4. Whenever I use molecular mechanics > with the MM+ force field, to geometry optimise molecules such as > Phenylamine (C6H5NH2), the geometry about the N atom is planar rather than > pyramidal, i.e., an atom type of N2 is used for the nitrogen atom, rather > than N3 as would be expected. I get the same result with molecules such as > H2C=CHNH2 or H2C=NNH2. I also get incorrect geometries if I initially use > the model builder to obtain an approximate geometry for such molecule or > if I use any of the other three force fields available within HyperChem. > If I initially set the atom type for the nitrogen atom to be N3, I still > get an planar geometry about the nitrogen atom. > > However, for molecules such as methylamine and cyclohexamine, i.e., where > the atom bonded to the nitrogen atom is saturated, the correct geometry > and atom type are obtained for the nitrogen atom. > > Has anyone else experienced this problem? Unless I'm missing the point here what you see is not a problem - simply the correct answer. The nitrogen in these systems WILL be planar due to the pi systems delocalising over all conjugated atoms. This forces the nitrogen into planarity...something which won't happen with a saturated system as there is no opportunity for pi orbital delocalisation. Might I suggest reading something like 'A guidebook to mechanism in organic chemistry' by Peter Sykes which has an excellent chapter on atomic orbitals and hybridisation. Cheers, Andy > > I would be very grateful if someone could advise me of how to solve the > problem. > > Kind rgds, > Paddy. > ================================================================= Andy Jennings - SmithKline Beecham Pharmaceuticals Phone: +44 (0) 1279 627682 Fax: +44 (0) 1279 627685 ----------------------------------------------------------------- "Statistics are like a bikini. What they reveal is suggestive,but what they conceal is vital." - Aaron Levenstein ----------------------------------------------------------------- From toukie@zui.unizh.ch Tue Dec 2 07:38:45 1997 Received: from zzmkgtw.zzmk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.8.3/950822.1) id HAA17530; Tue, 2 Dec 1997 07:26:49 -0500 (EST) Received: by zzmkgtw.zzmk.unizh.ch; (5.65v3.2/1.3/10May95) id AA06654; Tue, 2 Dec 1997 13:26:35 +0100 Message-Id: <3.0.3.32.19971202132922.0068840c@highdent> X-Sender: toukie@highdent (Unverified) X-Mailer: QUALCOMM Windows Eudora Light Version 3.0.3 (32) Date: Tue, 02 Dec 1997 13:29:22 +0100 To: chemistry@www.ccl.net From: "Hr. Dr. S. Shapiro" Subject: Replies re (bio)membrane orderliness Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear Colleagues: A couple of weeks ago I posted a request on CCL for reviews and/or recent articles on the subject of (bio)membrane orderliness/disorderliness, particularly bacterial membranes. The useful responses which I received were as follows: Which is to say, I received a lot of requests for summaries of the responses, but sad to say no responses were forthcoming. Sincerely, S. Shapiro toukie@zui.unizh.ch From Darren.Simpson@unisa.edu.au Wed Dec 3 18:42:33 1997 Received: from bROLga.Levels.UniSA.Edu.Au for Darren.Simpson@unisa.edu.au by www.ccl.net (8.8.3/950822.1) id SAA28482; Wed, 3 Dec 1997 18:28:56 -0500 (EST) Received: from EXSTAFF3.Levels.UniSA.Edu.Au ("port 4776"@EXSTAFF3.Levels.UniSA.Edu.Au) by Levels.UniSA.Edu.Au (PMDF V5.0-7 #20435) id <01IQRSVV5C5K8WVYZ3@Levels.UniSA.Edu.Au> for chemistry@www.ccl.net; Thu, 04 Dec 1997 09:58:09 +0930 Received: by EXSTAFF3.Levels.UniSA.Edu.Au with Internet Mail Service (5.0.1458.49) id ; Thu, 04 Dec 1997 09:58:16 +1030 Date: Thu, 04 Dec 1997 09:58:16 +1030 From: Darren Simpson Subject: Electronic configuration of Co :Summary To: "'chemistry@www.ccl.net'" Message-id: <5DA42F8A3C18D111979400AA00DD609D0F8BA9@EXSTAFF3.Levels.UniSA.Edu.Au> MIME-version: 1.0 X-Mailer: Internet Mail Service (5.0.1458.49) Content-type: text/plain; charset="iso-8859-1" Content-transfer-encoding: 7BIT X-Priority: 3 Hello CCL members, A week or so ago, I posted a message regarding the electronic configuration of Co in cobalt oxide. Although I only received a few responses, I did receive an answer to my question. My question posted to CCL was: >For CoO, the electronic structure is more complex because Co (d7) can >adopt a high-spin (3 unpaired d electrons) or low-spin (1 unpaired d electron) >state. However I am unsure of the electronic structure in the bulk and at the >surface/boundary of the CoO cluster. Does, Co adopt a low-spin state at the >surface and high-spin in the bulk? Any advice, information, references etc on >this topic is welcome . Thank you to the following people for their responses. It was pointed out that by Andrei Tchougreeff that Co adopts high spin for both the bulk and at the surface/boundary in CoO. Darren Simpson ------------------------------------------------------------------------ ---------------------------------------- From: Andrei L. Tchougreeff Dear Darren, there is a good number of works devoted to the electronic states of the surface Ni and Co ions in respective oxides both experiments and theory. In plain words, the states of the both are always high-spin - in the bulk and on the surface. But details may be rather confusing. You can have a look at our work done recently in the effective crystal field approximation which uses rather big clusters cut from these (and other) oxides. It is posted on the net: http://inet.keldysh.ru/CompChem_Ctr/PUBL/HTML/1997_002/1997_002.html An older work dealing with smaller clusters in the same approximation is published: J. Mol. Catal. 119 (1997) 377 If you have any questions, do not hesitate contacting me - I will be glad to help you. Regards, Andrei L. Tchougreeff ------------------------------------------------------------------------ ---------------------------------------- From: Ashraf Talib Al-Hinai Your question is very hard to answer. I guess the safest way to find out is to carry out your calculations using one size of basis set optimized for the different (common) configurations of the Co atom . We tried this some time ago during calculations on Ni(II) complexes. I think you will find the basis sets you need in the literature or on the web , if you don't, you can always do exponent optimization, i know gamess can do this . ashraf@psu.edu ------------------------------------------------------------------------ ---------------------------------------- From: Jason Lye Hi Darren You asked an interesting question. You may have seen some recent discussions, and realised that I am interested in predicting the spin of iron III complexes, so I would be very interested in seeing any responses that you get. I used magnetic susceptibility to measure the spin of my complexes, but this would not technique would not help you much. Sorry that I am unable to help. Please post a summary, Jason ------------------------------------------------------------------------ ---------------------------------------- From: Pat Hogue I have an interesting observation to relate regarding NiO. I was interested in determining whether the strength of Lewis acid surface site probe diethylamine (DEA) or the Bronsted acid surface site probe pyridine (Py) correlated with reactivity of hot perfluoropolyether (PFPE) . I looked at a range of metals and their oxides, as well as some ceramics, all as fine powders in contact with PFPE in a differential scanning calorimeter (DSC) sample cup. It turns out that both DEA and Py desorbed at the Neel temperature (like the Curie temp. except for an antiferromagnetic material) of NiO in a rather remarkable fashion. This was observed using DSC. I did not persue the matter but found it interesting, and think it is indicative of some sort of surface change that released the adsorbed surface probes. I used the semiempirical program GEOMOS obtained from QCPE. Sorry to say I dumped all my output. I do not recall anything unusual in terms of HOMO, LUMO or other parameters. Cheers Pat Hogue Materials and Processes Engineering Honeywell Satellite Systems Operation Glendale, Arizona ------------------------------------------------------------------------ ---------------------------------------- Ian Wark Research Institute University of South Australia The Levels, SA 5095 Australia Email: darren.simpson@unisa.edu.au From info@microsimulations.com Wed Dec 3 22:39:09 1997 Received: from maple.nis.net for info@microsimulations.com by www.ccl.net (8.8.3/950822.1) id WAA29697; Wed, 3 Dec 1997 22:34:42 -0500 (EST) Received: from merlin.nis.net by maple.nis.net with smtp (Smail3.2.0.95 #47) id m0xdSrD-000SvbC; Wed, 3 Dec 1997 23:25:47 -0500 (EST) Received: from PACKARDBELL1 [207.99.101.83] by merlin.nis.net with smtp (Exim 1.62 #1) id 0xdSkZ-0000jm-00; Wed, 3 Dec 1997 23:18:56 -0500 Message-ID: <34864DFB.6BB1@microsimulations.com> Date: Wed, 03 Dec 1997 22:30:19 -0800 From: Willie Cui Reply-To: info@microsimulations.com Organization: microsimulations X-Mailer: Mozilla 3.0 (Win95; I; 16bit) MIME-Version: 1.0 To: Armel Le Bail CC: chemistry@www.ccl.net Subject: Re: CCL:MJS Dewar died October 10 References: <9711201406.AA44424@134.193.11.2> <3.0.1.32.19971203110254.006a5914@fluo.univ-lemans.fr> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Armel, I took a quick look of the list and surprised to find that Allinger, NL is not on the list. I know that his paper on MM2/MM3 are widely cited. In my own experience, I found the work of Allinger, Pople J, and Dewar have most profound and practical impact on the modern computational chemistry. The amount of insight, work, and care that went into the three packages, MM2/MM3, Gaussian, and AMPAC/MOPAC, are just tremondous. It will be of great excitment that they get Nobel prize. It is not too late for Allinger and Pople yet. Armel Le Bail wrote: > > Willie Cui wrote: > > >I share you respect to Prof. Dewar and feel the lost of him passing > >away. > > > >On your message, you raised a very import point that his contribution > >to chemistry worthy of the Nobel prize. I am wondering if computational > >chemistry is overlooked by the Nobel prize committee. > > You may look at the computational chemists performances and try to guess > the next Nobel with the ISI's 1000 Most Cited Chemists list : > http://fluo.univ-lemans.fr:8001/1000chimistes.html > > A kind of Pandora box... > > Armel Le Bail - Universite du Maine - Laboratoire des Fluorures > CNRS UPRESA 6010 - Avenue O. Messiaen - 72085 Le Mans cedex 9 - France > Web : http://fluo.univ-lemans.fr:8001/ > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: armel@fluo.univ-lemans.fr > -- Original Sender From: Address: armel@fluo.univ-lemans.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 -- Willie Cui voice: 201-512-0486 MicroSimulations fax: 201-512-0489 478 Green Mountain Road email: info@microsimulations.com Mahwah, NJ 07430 URL: http://www.microsimulations.com