From jsl@virgil.ruc.dk Thu Aug 15 04:17:40 1996 Received: from emma.ruc.dk for jsl@virgil.ruc.dk by www.ccl.net (8.7.5/950822.1) id EAA06943; Thu, 15 Aug 1996 04:09:15 -0400 (EDT) Received: from virgil.ruc.dk by emma.ruc.dk (4.1/JBA-1.18) id AA16276; Thu, 15 Aug 96 10:12:32 +0200 Received: from VIRGIL/MAILQUEUE by virgil.ruc.dk (Mercury 1.21); 15 Aug 96 10:07:12 +0100 Received: from MAILQUEUE by VIRGIL (Mercury 1.21); 15 Aug 96 10:07:04 +0100 From: "Jens Spanget-Larsen" Organization: Roskilde Universitetscenter To: chemistry@www.ccl.net Date: Thu, 15 Aug 1996 10:06:59 +0100 Subject: Transition metals / semiempirical parametrizations Priority: normal X-Mailer: Pegasus Mail for Windows (v2.23) Message-Id: <90608B1785@virgil.ruc.dk> Fredrik Bokman sent: > I am interested in the recent developments > in semiempirical parametrizations for > transition metal atoms. E.g., Spartan > (Wavefunction) has included Thiel's MNDO/d > and Ampac (Semichem) has Dewar's SAM1. > > The incorporation of these features is a strong > argument in selling the programs to organometallic > chemists (for example), but I find that there is > rather little documentation on the performance > of the transition metal parametrizations. > Do you know of any published evaluations? > > By the way, do you know of any other recent (or old) > parametrizations of the 3d-, 4d-, or 5d elements? Michael J. Zerner and his coworkers in Florida have developed the programs ZINDO/1 and ZINDO/S. Both treat transition metal complexes and are included in the HyperChem Package (HyperCube Inc., Canada). ZINDO/1 is parametrized for geometry calculations, ZINDO/S is for predictions of electronic transitions. Some references: Theor.Chim.Acta 32, 111 (1973) Theor.Chim.Acta 42, 223 (1976) Theor.Chim.Acta 53, 21 (1979) J.Am.Chem.Soc. 102, 589 (1980) Inorg.Chem. 25, 2728 (1986) Int.J.Quantum.Chem. 39, 31 (1991) Yours, Jens >--< =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- JENS SPANGET-LARSEN Department of Chemistry Phone: +45 46757711 Roskilde University (RUC) Fax: +45 46757721 POB 260, DK-4000 Roskilde, Denmark E-Mail: JSL@virgil.ruc.dk =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=- From mckennam@curie.ml.wpafb.af.mil Thu Aug 15 08:17:42 1996 Received: from curie.ml.wpafb.af.mil for mckennam@curie.ml.wpafb.af.mil by www.ccl.net (8.7.5/950822.1) id HAA07802; Thu, 15 Aug 1996 07:25:30 -0400 (EDT) Received: (from mckennam@localhost) by curie.ml.wpafb.af.mil (8.7.4/8.7.3) id HAA29912; Thu, 15 Aug 1996 07:25:29 -0400 (EDT) Date: Thu, 15 Aug 1996 07:25:29 -0400 (EDT) From: "Alan M. McKenney" Message-Id: <199608151125.HAA29912@curie.ml.wpafb.af.mil> To: chemistry@www.ccl.net Subject: Re: Szabo & Ostlund's book Reply-To: mckennam@curie.ml.wpafb.af.mil A while back, Sergei Vyboishchikov asked on the CCL list about the availability of "Modern Quantum Chemistry, Introduction to Advanced Electronic Structure Theory" by Attila Szabo and Neil S. Ostlund. I have in my hands a copy of the Dover edition, which came out this summer. (1) The ISBN number is 0-486-69186-1. The price in the USA is $13.95. (2) My nearest bookstore (Barnes & Noble) couldn't get it (consistent with my previous experiences with them.) (3) The publisher, Dover Publications will accept mail orders, but not telephoned-in credit card orders. The address is Dover Publications, Inc. Department CRX 31 East Second Street Mineola, NY 11501 I don't remember the telephone number, but the area code is 516 (the code for Long Island, New York.) You send them a check for $13.95 plus $4 shipping and handling for shipments within the (continental?) USA. Also add your local sales tax if you're in New York State. I paid $7 shipping because I wanted 2-day delivery. If you want to mail order from outside the USA, you'd have to call them to find out how. Get the telephone number from directory information for area code 516, and tell them you want to mail order a single copy. I don't know whether they will ship outside the USA. Alan McKenney ( telecommuting to: ) Tarrytown, NY ( Wright-Patterson AFB, Dayton, OH ) Off.: (914) 332-0760 ( ) Home: (914) 332-1019 From owner-chemistry@ccl.net Thu Aug 15 09:17:40 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id IAA08068; Thu, 15 Aug 1996 08:53:28 -0400 (EDT) Received: from Raven.und.ac.za for GOVENDEM@che.und.ac.za by bedrock.ccl.net (8.7.5/950822.1) id IAA16616; Thu, 15 Aug 1996 08:53:21 -0400 (EDT) Received: from che.und.ac.za (ChemFS1.ChE.und.ac.za [146.230.128.46]) by Raven.und.ac.za (8.7.5/8.7.3) with ESMTP id OAA06296 for ; Thu, 15 Aug 1996 14:53:08 +0200 (SAT) Received: from CHEMENG/SpoolDir by che.und.ac.za (Mercury 1.21); 15 Aug 96 14:53:08 +0200 Received: from SpoolDir by CHEMENG (Mercury 1.21); 15 Aug 96 14:52:37 +0200 From: "Magan Govender" Organization: University of Natal - Durban To: chemistry@ccl.net Date: Thu, 15 Aug 1996 14:52:28 SAST Subject: RE: 13C-H stretching wavenumber X-Confirm-Reading-To: "Magan Govender" X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail v3.22 Message-ID: <17B93D0D61@che.und.ac.za> Dear Netters Does anyone know what the 13C-H stretching frequency is in either the gas or matrix isolated state?.... Many thanks ______________________________________________________________________ M.G. Govender Centre for Theoretical, Computational Chemistry and Vibrational Spectrscopy. Dept of Chemistry & Applied Chemistry University of Natal Private Bag x10 Dalbridge Durban South Africa Phone: +27 - 31 - 2601102 email : govendem@che.und.ac.za govendem@lourie.und.ac.za govendem@hoopoe.und.ac.za oo^o0ooo ooo0ooo ooo0ooo ______________________________________________________________________ From tp@elptrs7.rug.ac.be Thu Aug 15 09:24:50 1996 Received: from elptrs7.rug.ac.be for tp@elptrs7.rug.ac.be by www.ccl.net (8.7.5/950822.1) id IAA08027; Thu, 15 Aug 1996 08:44:33 -0400 (EDT) Received: by elptrs7.rug.ac.be (AIX 4.1/UCB 5.64/4.03) id AA18202; Thu, 15 Aug 1996 14:45:56 +0200 Date: Thu, 15 Aug 1996 14:45:55 +0200 (DFT) From: "Park, Tae-Yun" To: Computational Chemistry List Subject: HESSIAN in GAMESS Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear all, I'm trying to do some vibrational analysis for some carbenium ions using GAMESS. At the end of the result file, I always have the following message, which makes me quite uncomfortable: ******************************************************* * THIS IS NOT A STATIONARY POINT ON THE MOLECULAR PES * * THE VIBRATIONAL ANALYSIS IS NOT VALID !!! * ******************************************************* I've tried with different optimization method available in $STATPT group, but it was unsuccessful. Is there any other way to avoid this message? One of my input file for C-C(+) carbenium ion is the following(I need 6-31G* basis set with MP2 level for enough accuracy): ---------------------------------------------------------------- $CONTRL SCFTYP=RHF RUNTYP=HESSIAN ICHARG=1 COORD=ZMTMPC MPLEVL=2 NZVAR=15 $END $SYSTEM MEMORY=1000000 $END $BASIS GBASIS=N31 NGAUSS=6 $END $FORCE METHOD=ANALYTIC $END $STATPT METHOD=SCHLEGEL $END ! <-- This has been tried with other methods $GUESS GUESS=HUCKEL $END $SCF DIRSCF=.TRUE. $END $DATA RHF/6-31G* AM1 GEOMETRY C1 C .000000 0 .000000 0 .000000 0 0 0 0 C 1.414000 1 .000000 0 .000000 0 1 0 0 H 1.122928 1 115.373840 1 .000000 0 1 2 0 H 1.144622 1 109.014397 1 125.070099 1 1 3 2 H 1.144376 1 101.224930 1 -114.885567 1 1 4 3 H 1.110789 1 121.301445 1 -179.752487 1 2 1 3 H 1.110784 1 121.852570 1 .261124 1 2 1 3 $END ----------------------------------------------------------------- Many thanks to all the responses in advance. Sincerely, Park, TAE-YUN =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= State University of Ghent Laboratorium voor Petrochemische Techniek Krijgslaan 281, Blok S5 9000 Gent, Belgium TEL:+(32)-0(9)-264-4527 FAX:+(32)-0(9)-264-4999 e-mail: tp@elptrs7.rug.ac.be =-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-=-= From JERICKSON@elvax2.dowelanco.com Thu Aug 15 10:17:40 1996 Received: from elinet1.dowelanco.com for JERICKSON@elvax2.dowelanco.com by www.ccl.net (8.7.5/950822.1) id KAA08436; Thu, 15 Aug 1996 10:14:08 -0400 (EDT) From: Received: by elinet1.dowelanco.com id AA23787 (InterLock SMTP Gateway 3.0 for CHEMISTRY@www.ccl.net); Thu, 15 Aug 1996 09:13:13 -0500 Message-Id: <199608151413.AA23787@elinet1.dowelanco.com> Date: Thu, 15 Aug 1996 9:12:03 -0500 (EST) To: CHEMISTRY@www.ccl.net Subject: correlated SP calcs on HF geoms... Alan Shusterman writes: > ... > Two examples drawn from Hehre's book (p 106-107), rearrangement of > methylisocyanide to acetonitrile, and elimination of formic acid from ethyl > formate, illustrate what may (?) be typical results. > ... Just to comment a bit further about my experience in this area. We looked at the ethylformate --> ethylene + formic acid TS (See JACS, 1994, 116, 6271) at both the MP2/6-31G*//MP2/6-31G* and RHF/6-31G*//RHF/6-31G* levels. Although there were some differences in the TS geometries, the differences were not enough to change any conclusions in the study. In fact the Eact in the MP2/6-31G*//MP2/6-31G* and in the MP2/6-31G*//RHF/6-31G* single point calculation were almost identical. This work, however, does hilight the influence electron correlation can have on TS geometries. So care should be used in substituting single point calculations with correlated methods for full optimization without examining at least one case optimized at both levels. Jon Erickson DowElanco CAMD jerickson@dowelanco.com From JERRY@chem1.chem.dal.ca Thu Aug 15 11:17:51 1996 Received: from Snoopy.UCIS.Dal.Ca for JERRY@chem1.chem.dal.ca by www.ccl.net (8.7.5/950822.1) id KAA08473; Thu, 15 Aug 1996 10:18:35 -0400 (EDT) Received: from chem1.chem.dal.ca (CHEM1.Chem.Dal.Ca [129.173.17.47]) by Snoopy.UCIS.Dal.Ca (8.7.5/8.7.3) with SMTP id LAA01887 for ; Thu, 15 Aug 1996 11:18:03 -0300 (ADT) Received: from CHEM1/MERCURYQUEUE by chem1.chem.dal.ca (Mercury 1.13); Thu, 15 Aug 96 11:17:20 -0400 Received: from MERCURYQUEUE by CHEM1 (Mercury 1.13); Thu, 15 Aug 96 11:16:59 -0400 From: "CHAN CHUN CHUNG (JERRY)" To: chemistry@www.ccl.net Date: Thu, 15 Aug 1996 11:16:55 AST Subject: Optimized Geometries for CH3COCH3, etc. Priority: normal X-mailer: Pegasus Mail v3.31 Message-ID: <14539BE0EB6@chem1.chem.dal.ca> Dear Netters, I am looking for the optimized gemetries of CH3COCH3 (acetone), CH3CSCH3 and CH3CSeCH3. Could anyone please tell me how I could find them. Thanks in advance for any suggestion. Cheers, Jerry Dalhousie University From jhwang@bphp.sci.ccny.cuny.edu Thu Aug 15 12:17:47 1996 Received: from bphp.sci.ccny.cuny.edu for jhwang@bphp.sci.ccny.cuny.edu by www.ccl.net (8.7.5/950822.1) id MAA09220; Thu, 15 Aug 1996 12:12:54 -0400 (EDT) Message-Id: <199608151612.MAA09220@www.ccl.net> Received: by bphp.sci.ccny.cuny.edu (1.38.193.4/16.2) id AA19139; Thu, 15 Aug 1996 12:12:32 -0400 Date: Thu, 15 Aug 1996 12:12:32 -0400 From: jianghua wang To: chemistry@www.ccl.net Subject: Intensity Hi, everyone: I am struggling with calculating the Raman Intensity and ask for your help now. The problem is as following: I use Gaussian94 to calculate the normal mode: geometry, force field, frequency and intensity. then I scale the force field in order to fit my experimental Raman spectrum. But how the Raman intensity should be changed due to the change of force field? Any suggestion will be appreciated. Sincerely, Joshua Wang ************************************************************ *Joshua Wang *Phone: 212-650-5502 * *Physics Department *Fax: 212-650-5503 * *CCNY *Email: * *New York, NY 10031 * jhwang@cgraph.sci.ccny.cuny.edu * ************************************************************ From oscar@bilbo.edu.uy Thu Aug 15 14:17:45 1996 Received: from seciu.uy for oscar@bilbo.edu.uy by www.ccl.net (8.7.5/950822.1) id OAA10019; Thu, 15 Aug 1996 14:10:50 -0400 (EDT) Received: from bilbo.edu.uy by seciu.uy with smtp (Smail3.1.29.1 #11) id m0ur6rr-000mNKC; Thu, 15 Aug 96 15:10 GMT-3:00 Received: from wilt by bilbo.edu.uy (AIX 3.2/UCB 5.64/4.03) id AA13792; Thu, 15 Aug 1996 14:35:37 -0300 Message-Id: <32139F98.5395@bilbo.edu.uy> Date: Thu, 15 Aug 1996 15:07:20 -0700 From: "Oscar N. Ventura" Organization: MTC-Lab X-Mailer: Mozilla 2.0 (Win95; I; 16bit) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: G94, Wrong Freq? X-Url: http://www.ccl.net/ccl/welcome.html#3 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLers, In performing a DFT analytical frequencies calculation (UB3LYP/ 6-311+G(d,p), forces and displacements converged to less than 5E-05) I found the following usual data about low frequencies (it is a hydrogen-bonded complex) >Low frequencies --- -30.7468 -0.0030 0.0077 0.0087 6.7016 >8.4499 >Low frequencies --- 21.8223 136.3306 308.7007 However, just inmediately follows: >****** 1 imaginary frequencies (negative signs) ****** > 1 2 3 > A" A' A" >Frequencies -- -14.8965 136.3300 308.7004 While the second and third frequencies are coincident, the first is not. Although not so extreme, the same difference occurred with the MP2 frequency calculation (41.38 vs 40.51), and the UHF one (12.8456 vs 12.8388 cm-1). Questions: (a) has anyone suffered the same problem? (b) which of the two sets of info is wrong? (I could not get useful info from the eigenvectors) (c) is there some ground to consider it a numerical problem? Thanks for all the help, Oscar ---------------------------------- Prof. Dr. Oscar N. Ventura MTC-Lab, C.C. 1157, 11800 Montevideo, Uruguay - http://bilbo.edu.uy/MTC-Lab.html Tel:+598-2-941860 Fax:+598-2-941906/948396 e-mail: oscar@bilbo.edu.uy From bbendik@telerama.lm.com Thu Aug 15 14:23:27 1996 Received: from ivory.lm.com for bbendik@telerama.lm.com by www.ccl.net (8.7.5/950822.1) id NAA10000; Thu, 15 Aug 1996 13:58:19 -0400 (EDT) Received: from [199.174.249.204] (hd74-204.compuserve.com [199.174.249.204]) by ivory.lm.com (8.6.12/8.6.12) with SMTP id NAA26334 for ; Thu, 15 Aug 1996 13:57:38 -0400 Message-Id: <199608151757.NAA26334@ivory.lm.com> Subject: Summary:QSAR and Gov. approval Date: Thu, 15 Aug 96 13:57:52 -0000 x-mailer: Claris Emailer 1.1 From: Beverly Bendiksen To: Mime-Version: 1.0 Content-Type: text/plain; charset="US-ASCII" This serves as a summary of replies that I received on this topic. My original post: _______________________________________________________________________ I'm in search of experiences, both published and unpublished, successes or failures, of the use of QSAR to model data for new compounds that are being proposed for FDA approval. For example, in my company we are seeking to reduce the time it takes to run extraction studies for paper processing chemicals for food-contact paper. The FDA requires estimates of how much of the chemicals used to make paper might wind up in human tissue. The extraction studies can take several weeks, yet alternative of mathematical estimates of worst case (all the compound leaches from paper to food to humans) are usually much too high, and overestimate potential toxic effects. The use of FDA databases and QSAR molecular modeling poses a unique possibility, providing that the US government would be willing to accept a modeled result of this type. Certainly, the model would need some verification, but this would still reduce experimental time. From: William Welsh, wwelsh@jinx.umsl.edu Predict the chromatographic retention of a family of polycyclic aromatic hydrocarbons (PAHs) based on their chemical structures: E. R. Collantes, W. Tong, W. J. Welsh, and W. L. Zielinski, Anal. Chem., 68, 2038 (1996). Predict the chemotherapeutic activity of anti-Alzheimer's Disease drugs based on their chemical structures: W. Tong, E. R. Collantes, Y. Chen, and W. J. Welsh, J. Medicinal Chem., 39, 380 (1996). ___________________________________________________________________________ From: Soaring Bear, bear@ellington.pharm.arizona.edu Your scenario of trying QSAR for paper toxins is interesting. I applaud your interest in using new tools for old methods. As a QSAR scientist, I would be the first to admit its limits. It should only be used as an indicator for directing further research and it would never be accepted as a sole method. Keep in mind that it is just a statistical method to make a linear regression based on certain physical properties of the compounds. There are often outliers which are hard to explain and the presence of those exceptions will keep governmental agencies from accepting QSAR on its own. I do encourage you to use QSAR to help you concentrate your research efforts, but don't expect it to replace experimental verification. __________________________________________________________________ From: Phil Howard, howardp@syrres.com I am not aware of any uses of QSARs that have been accepted by FDA. We have discussed with FDA a lot of estimation methods that we have developed with EPA (see http://esc.syrres.com/~ESC/estsoft.htm) which have been used for new chemicals under the Toxic Substances Control Act (TSCA). The response I have gotten was that they don't rely on estimated values - they test. I will be interested to hear other peoples experience. _____________________________________________________________________ From: David Livingstone, davel@chmqst.demon.co.uk There is quite a bit of literature on PBPK (Physiologically Based PharmacoKinetic) modelling. This is (it seems to me) a better approach than the "traditional" method of mathematical modelling of chemical distribution in Man (and animals). In your "worst case" modelling the amount that gets into Man is less important than what happens to it when it gets there. There is a report of an EC funded workshop on the replacement of animals in experiments which contains quite a lot of references to QSAR studies of toxicity and PBPK models: The Integrated Use of Alternative Approaches for Predicting Toxic Hazard" M.D. Barratt, J.M. Castell, M. Chamberlain, R.D. Combes, J.C. dearden, J.H. Fentem, I. Gerner, A. Giuliani, T.J.B. Gray, D.J. Livingstone, W. McL. Provan, A.J.J.L. Rutten, H.J.M. Verhaar and P. Zbinden. ATLA, 23, 410-29 (1995). There are also stacks of papers on QSAR models of various kinds of toxicity - I expect someone will send you a reference to a recent review. I believe that the FDA uses TopKat to draw up priority lists for testing - try speaking to the people at Health Design (now owned by Oxford Molecular). There are also various other programs around which attempt to predict hazards and metabolic fate (you can't really have one without the other). There is a chapter in my book which briefly discusses some of these systems if you are not very familiar with them: "Data Analysis for Chemists: Application to QSAR and Chemical Product Design", D.J. Livingstone, Oxford University Press, 1995, ISBN 0-19-855728-0. __________________________________________________________________ Many thanks to all who replied! bev Beverly Bendiksen bbendik@telerama.lm.com Pittsburgh, PA From boyd@chem.iupui.edu Thu Aug 15 17:17:44 1996 Received: from indyvax.iupui.edu for boyd@chem.iupui.edu by www.ccl.net (8.7.5/950822.1) id QAA11092; Thu, 15 Aug 1996 16:46:21 -0400 (EDT) Received: from macgw.chem.iupui.edu (134.68.137.71) by INDYVAX.IUPUI.EDU (PMDF V5.0-5 #5862) id <01I8B684KTXC00T0P2@INDYVAX.IUPUI.EDU> for chemistry@www.ccl.net; Thu, 15 Aug 1996 15:43:07 -0500 Date: Thu, 15 Aug 1996 15:33:11 -0500 From: Boyd Subject: Reviews in Computational Chemistry To: OSC CCL Message-id: X-Mailer: Mail*Link SMTP-MS 3.0.2 Content-transfer-encoding: 7BIT CCLers, We wish to announce the publication of Volume 9 of REVIEWS IN COMPUTATIONAL CHEMISTRY. The emphasis of this volume is on molecular modeling, covering computer-aided ligand/drug design, thermodynamic perturbation and thermodynamic integration, oligosaccharides, molecular mechanics force fields, and molecular shape. The authors and chapters are: 1. James R. Damewood, Jr., Peptide Mimetic Design with the Aid of Computational Chemistry. 2. T. P. Straatsma, Free Energy by Molecular Simulation. 3. Robert J. Woods, The Application of Molecular Modeling Techniques to the Determination of Oligosaccharide Solution Conformations. 4. Ingrid Pettersson and Tommy Liljefors, Molecular Mechanics Calculated Conformational Energies of Organic Molecules: A Comparison of Force Fields. 5. Gustavo A. Arteca, Molecular Shape Descriptors. The book will be available for your perusal at the VCH Publishers (Wiley) booth at the Orlando ACS meeting later this month. Volume 9 (xxxiii + 282 pp) has ISBN 1-56081-930-8. We recently doubled our book give-away program. If you are interested in winning a free copy of Volume 9 or other volumes, check out our home page at http://chem.iupui.edu/~boyd/rcc.html Thanks, Don Donald B. Boyd, Ph.D. Co-editor, REVIEWS IN COMPUTATIONAL CHEMISTRY Department of Chemistry Indiana University-Purdue University at Indianapolis 402 North Blackford Street Indianapolis, Indiana 46202-3274, U.S.A. From ademan@UDel.Edu Thu Aug 15 18:17:46 1996 Received: from copland.udel.edu for ademan@UDel.Edu by www.ccl.net (8.7.5/950822.1) id SAA11508; Thu, 15 Aug 1996 18:14:05 -0400 (EDT) Received: from smalldog.duch.udel.edu (smalldog.duch.udel.edu [128.175.54.20]) by copland.udel.edu (8.7.5/8.7.3) with SMTP id SAA20358; Thu, 15 Aug 1996 18:14:07 -0400 (EDT) Received: from smalldog.duch.udel.edu by smalldog.duch.udel.edu via SMTP (951211.SGI.8.6.12.PATCH1042/951211.SGI) id RAA02615; Thu, 15 Aug 1996 17:43:50 -0400 Sender: ademan@UDel.Edu Message-ID: <32139A16.167E@udel.edu> Date: Thu, 15 Aug 1996 17:43:50 -0400 From: Andries de Man Organization: University of Delaware X-Mailer: Mozilla 2.02 (X11; I; IRIX64 6.1 IP26) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: Meeting for PChem graduate students X-URL: http://www.ccl.net/ccl/welcome.text.html#10 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit On Friday November 1st, 1996, the fifth Manhattan Poster Project will take place at the the University of Delaware. The Manhattan Poster Project is a poster session hosted by graduate students to promote interaction between experimental and theoretical physical chemistry graduate students and post-docs. This conference began in 1991 at Columbia University, and has since been hosted by Boston University, University of Pennsylvania, and Georgetown University. This year's event will include a Keynote Speaker, ACS Career Workshops on Effective Job Searching, Employment Outlook and Job Security, and a Job Fair in addition to the Poster Session. The day-long meeting provides graduate students and post-docs the opportunity to present posters on their current research, and to establish contacts with chemists from other universities and from industries in an informal atmosphere. For more information, and on-line registration, see our Web site: http://www.udel.edu/mpp96/ Andries de Man, MPP96 Committee Department of Chemistry, University of Delaware Newark DE 19716 phone (302)8313522 fax (302)8316335 Email mpp96@smalldog.duch.udel.edu