From cpeng@scripps.edu Thu Sep 28 00:35:25 1995 Received: from scripps.edu for cpeng@scripps.edu by www.ccl.net (8.6.10/950822.1) id AAA15481; Thu, 28 Sep 1995 00:31:03 -0400 Received: from pauli.scripps.edu by scripps.edu (5.61/1.34) id AA00725; Wed, 27 Sep 95 21:30:58 -0700 Received: by pauli.Scripps.EDU (4.1/SMI-4.1/TSRI1.0) id AA05930; Wed, 27 Sep 95 21:23:04 PDT Date: Wed, 27 Sep 95 21:23:04 PDT From: cpeng@scripps.edu (Chun Yang) Message-Id: <9509280423.AA05930@pauli.Scripps.EDU> To: CHEMISTRY@www.ccl.net Subject: Spartan and Z-matrix You can use the Cartesian coordinate generated by Spartan directly in your Gaussian 94 input, use the default optimization method in g94 which even performs better than Z-matrix. ChunYang Peng The Scripps Research Institute From owner-chemistry@ccl.net Thu Sep 28 04:50:28 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id EAA17921; Thu, 28 Sep 1995 04:48:28 -0400 Received: from promete.tetm.tubitak.gov.tr for tulay@promete.tetm.tubitak.gov.tr by bedrock.ccl.net (8.6.10/950822.1) id EAA17458; Thu, 28 Sep 1995 04:47:53 -0400 Received: by promete.tetm.tubitak.gov.tr; (5.65/1.1.8.2/27Feb95-1110AM) id AA19742; Thu, 28 Sep 1995 10:50:29 +0300 Date: Thu, 28 Sep 1995 10:50:29 +0300 (EET) From: Tulay Ozlu To: CHEMISTRY@ccl.net Subject: Incompatible keywords in MOPAC 6.0 ( Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII dear sir In my phd thesis study I have studied a biradicalic reaction using mopac6.0 and used OPEN(2,2) C.I.=(n,m) keywords together. Is it a mistake to use these two keywords together do they their effects? for example I have used the below keyword groups to calculate the heat of formation of ethylene`s biradical singlet and biradical triplet structures mndo open(2,2) C.I.=(7,5) meci singlet and mndo open(2,2) C.I.=(7,5) meci triplet Is there an incompability or mistake in the keywords I used? If there is, does it result in erroneous calculation if you very urgent answer me as soon as possible, maybe today I would be very grateful. thanks in advance best regards tulay ozlu hacettepe university phd student From E.WEZENBEEK@elsevier.nl Thu Sep 28 05:20:29 1995 Received: from relay.surfnet.nl for E.WEZENBEEK@elsevier.nl by www.ccl.net (8.6.10/950822.1) id FAA18227; Thu, 28 Sep 1995 05:14:11 -0400 From: X400-Received: by /PRMD=surf/ADMD=400net/C=nl/; Relayed; Thu, 28 Sep 1995 10:13:57 +0100 X400-Received: by mta relay.surfnet.nl in /PRMD=surf/ADMD=400net/C=nl/; Relayed; Thu, 28 Sep 1995 10:13:57 +0100 X400-Received: by /PRMD=SURF/ADMD=400NET/C=NL/; converted (ia5-text); Relayed; Thu, 28 Sep 1995 08:16:19 +0100 Date: Thu, 28 Sep 1995 08:16:19 +0100 X400-Originator: E.WEZENBEEK@elsevier.nl X400-Recipients: non-disclosure:; X400-MTS-Identifier: [/PRMD=SURF/ADMD=400NET/C=NL/;G0000041428SEP199510161098] X400-Content-Type: P2-1984 (2) Content-Identifier: THEOCHEM HomePag Alternate-Recipient: Allowed Message-ID: To: chemistry@www.ccl.net Subject: THEOCHEM HomePage Announcement Dear members of the CCL-list, We are pleased to announce the THEOCHEM HomePage on the Elsevier WWWW-server. The URL for direct access to the THEOCHEM HomePage is: http://www.elsevier.nl/locate/theochem Please make sure to add this URL to your Bookmark list to stay up to date with the new developments we are planning for THEOCHEM. The HomePage is updated regularly and gives a wealth of information, o.a. - Editorial Information containing background information on the recent changes which are aimed at increasing the quality of the journal - Full addresses of Editors (incl. email addresses) and Editorial Board Members - Instructions to authors - List of forthcoming and published special issues - Information on Elsevier Books and journals in the area - Links to other sites of interest to computational chemists - Information on electronic initiatives related to THEOCHEM * An announcement that THEOCHEM will publish the Proceedings of the second Electronic Computational Chemistry Conference (ECCC-2) * THEOCHEM-Alert: a free email service for automatically obtaining the Table of Contents of Fortcmoming issues. You may also access the HomePage from the Elsevier Science Web-server at http://www.elsevier.nl If you have any suggestions or comments on the HomePage, I would be pleased to hear these from you. It is possible to send me an email message directly >from the HomePage. With kind regards, Egbert van Wezenbeek ----------------------------------------------------------------- Dr. Egbert M. van Wezenbeek Publishing Editor Elsevier Science BV Chemistry & Chemical Engineering Department P.O. Box 330 1000 AH Amsterdam The Netherlands Phone: (+31-20) 485 2475 e.wezenbeek@elsevier.nl Fax: (+31-20) 485 2845 Elsevier WWW server: http://www.elsevier.nl Elsevier Gopher server: gopher.elsevier.nl ----------------------------------------------------------------- From herve.toulhoat@ifp.fr Thu Sep 28 10:05:31 1995 Received: from irgate.ifp.fr for herve.toulhoat@ifp.fr by www.ccl.net (8.6.10/950822.1) id JAA22434; Thu, 28 Sep 1995 09:57:42 -0400 Message-Id: <9509281356.AA31567@irdec52.ifp.fr> Date: Thu, 28 Sep 95 14:57:25 0000 From: Dr Herve TOULHOAT Organization: INSTITUT FRANCAIS DU PETROLE X-Mailer: Mozilla 1.1N (Macintosh; I; PPC) Mime-Version: 1.0 To: chemistry@www.ccl.net Subject: Netscape: Information About Computational Chemistry List X-Url: http://www.ccl.net/ccl/help.html#3 Content-Type: multipart/mixed; boundary="-------------------------------815822809768" This is a multi-part message in MIME format. ---------------------------------815822809768 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii http://www.ccl.net/ccl/help.html#3 ---------------------------------815822809768 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain Molecular Modeling in the Oil and Gas Sciences International Conference - October 23-24, 1995 - Rueil-Malmaison, France Venue and date This conference will be held at the Institut Frangais du Petrole, 1 avenue de Bois-Preau, 92500 Rueil-Malmaison, France, on Monday, = October 23, and Tuesday, October 24, 1995. Access A map of access and a pass to enter IFP will be sent with the letter of acknowledgement. Scientific Correspondent Seminar Secretariat Herve Toulhoat Yolande Rondot Fax: 33 (1) 47 52 70 22 Fax: 33 (1) 47 52 70 96 Institut Frangais du Petrole Institut Frangais du Petrole E-mail: herve.toulhoat@ifp.fr Administrative secretariat (Registration, payment, accommodations) Mrs Sonia Weisbecker Treasure Tours International (TTI) 15, rue de l'Arcade, 75008 Paris, France Tel : 33 (1) 42 65 05 69, Fax : 33 (1) 42 66 04 47. Registration Before September 22: FF 2,200 (VAT included) per delegate. After September 22: FF 2,500 (VAT included) per delegate. To register please complete the enclosed registration form and send it to the administrative secretariat with your payment. To be ta= ken into account, the registration form must be accompanied by the corresponding payment.The registration fee covers attendance at t= he conference, the proceedings of the conference, the lunches and coffee breaks, the icebreaker reception and the dinner of the conf= erence, and transportation from the hotels to the dinner and back. It does not cover the accommodations. Upon receipt of the registration form and corresponding payment, the administrative secretariat, TTI, will send each participant a l= etter of acknowledgment with a map of access to IFP and a pass. Accommodations Accommodations are not included in the conference registration fee. Indicate your category of hotel and the number of night(s) by means of the registration form enclosed. Hotel fees (continental breakfast included) Single room Double room Atria Novotel*** FF 400 FF 450 (including transportation to and from IFP each day) Le Cardinal*** FF 320 FF 390 Theses hotels are located in Rueil-Malmaison. A shuttle bus will ensure transportation from the Atria Novotel hotel to IFP in the morning and back in the evening, during the 2 da= ys of the conference. On Monday 23 and Tuesday 24, the shuttle bus will leave the Atria Novotel at 8:30 am. The Cardinal hotel is located 10 min. walking distance. Any reservation request must be accompanied by a deposit corresponding to the total number of nights booked. In case of cancellation= after September 22, or no-show at the hotel, the sum corresponding to one night will be kept by the administrative secretariat. Payment All fees are payable in French Francs only, - by check to the order of "TTI S.A./ IFP", - by credit cards: Visa, Eurocard-Mastercard, - by bank transfer to: Union de Banques a Paris (UBP), 22 place de la Madeleine, 75008 Paris, acount number 30938-80-00138006001 RIB= 37. Participants are responsible for all bank charges. Conditions of cancellation In case of cancellation notified before September 22, 1995, total refund. After September 22, 1995, total refund less FF 300 withheld for administrative charges, and the sum corresponding to one night depos= it at the hotel. All cancellations must be notified in writing to the administrative secretariat. Participants residing outside France should notify the administrative secretariat of their bank account number along with the full n= ame and adress of the bank to which refunds should be made. Official Languages English and French will be the official languages. The papers can be presented in English or French (simultaneous interpretation pr= ovided). Texts of the conference The proceedings will be published after the conference, in a special issue of La Revue de l'Institut Frangais du Petrole. Each parti= cipant will receive one volume. For all additional orders please contact Editions Technip, 27 rue Ginoux, 75015 Paris, France ; tel.: (1)45 78 33 80, fax: (1)45 75 = 37 11. Visa Entrance to France still requires a visa from many countries outside the European Community. Please contact the French embassy or co= nsulate in your country, or your travel agency, to check whether or not you will need a visa. Registration desk Sunday 22: Atria Novotel, from 4:00 pm to 7:00 pm (21 rue Edouard Belin, Rueil-Malmaison) Monday 23: IFP, from 8:00 am to 6:30 pm Tuesday 24: IFP, from 8:00 am to 5:00 pm Icebreaker reception You are cordially invited to the Icebreaker reception to be held at the Atria Novotel, on Sunday October 22, 1995, from 5:00 pm to 7= :00 pm. Conference dinner A conference dinner will be held, for all participants, on Monday 23, in the evening. It is included in the registration fee as well as the transportation from the hotels to the restaurant and back. Accompanying person= s who wish to participate may register for an additional sum of FF 400 (including transportation) to the administrative secretariat.= Please mention it on the registration form. The conference at a glance: Sunday October 22 Monday October 23 Tuesday October 24 -------------------------------------------------------------------------------------------------- 8:00 am: opening of the 8:00 am: opening of the registration desk at IFP registration desk at IFP 9:15 am: papers 9:15 am: papers -------------------------------------------------------------------------------------------------- 12:30 pm: lunch 12:30 pm: lunch -------------------------------------------------------------------------------------------------- 4:00 pm - 7:00 pm: 2:00 pm - 6:30 pm: 2:00 pm: papers welcome and registration papers 4:30 pm: discussion at the Atria Novotel 8:00 pm: 5:30 pm: refreshments 5:00 pm - 7:00 pm: conference dinner icebreaker reception -------------------------------------------------------------------------------------------------- Institut Frangais du Petrole - BP 311 - 1 & 4 av.de Bois Preau - 92506 Rueil-Malmaison Cedex - France Tel: 33 (1) 47 52 60 00 - Fax: 33 (1) 47 52 70 00 - Telex: 634202 F Programme In correlation with the exponential growth of computer power availability, molecular modeling methods impose themselves at present a= s unique tools in all areas of chemical and physico-chemical research. These methods encompass computational quantum chemistry as we= ll as forcefield-based molecular dynamics and Monte Carlo simulations of statistical ensembles. Oil and gas technologies rely largel= y on a basic knowledge of specific chemical and physico-chemical processes at the molecular level. Therefore, they are primarily con= cerned with advances in molecular modelling methods. The purpose of the conference is to gather academic scientists and representati= ves from industrial research, in order to review the state of the art and to identify promising opportunities as well as present lim= itations. Sunday, October 22 4:00 pm - 7:00 Welcome and registration, Novotel Atria Hotel , 21 rue Edouard Belin, Rueil-Malmaison 5:00 pm - 7:00 Icebreaker, Novotel Atria Hotel Monday, October 23 8:00 am Welcome and registration at IFP 9:15 Welcome words 9:30 Opening Address by Dr B. Tissot, IFP Deputy General Manager 10:00 am Session 1: Catalysis 10:00 Review Conference: Theoretical Catalysis, by Prof. R.A. Van Santen, Eindhoven University of Technology 11:00 am coffee break 11:30 Support Effect in Partial Oxidation of Alcanes Catalysed by Vanadium Pentoxide, by D. Sayle and C.R.A. Catlow, The Royal= Institution of Great Britain, P. Nortier and M. A. Perrin, Rhtne- Poulenc 12:00 Accurate Prediction of Acidities at the DFT Level: Application to Solid Superacid Catalysts, by S. Clemendot, Total, and H. Toulhoat, IFP 12:30 pm lunch 2:00 pm Session 2: Phase Equilibria and Adsorption 2:00 Review Conference: Molecular Simulation of Fluid Phase Equilibria and Adsorption, by Prof. K. Gubbins, Cornell Univ= ersity 3:00 Simulations of Complex Fluids: from Methane to Long Chain Alkanes, by B. Smit, Shell 3:30 Applications of Molecular Modeling to the Study of Different Interaction Phenomena Involving Small Molecules (N2, O2, Rar= e Gases), by C. Mellot, Air Liquide 4:00 pm coffee Break 4:30 pm Session 3: Transport Phenomena 4:30 Review Conference: Molecular Level Simulations of Transport Properties in Molecular Fluids and Fluid Mixtures, by Prof. A= . Fuchs, CNRS/University Paris Sud Orsay 5:30 Adsorption of Paraxylene in NaY Zeolite: Localisation of Molecules, Interaction Energies and Diffusion Properties, by D.= Espinat, G. Schrimpf and B. Tavitian, IFP 6:00 Prediction of UV Oligomer/Monomer Blends Viscosities, by E. Pezron, Cray Valley 6:30 Shuttle bus to Atria Novotel Hotel 7:30 Shuttle buses from the hotels to the Conference Dinner 8:30 Conference Dinner 11:00 Shuttle buses to the hotels Tuesday, October 24 9:00 Conference on Computational Issues: Present Status of Computational Chemistry, and Tentative Extrapolations Based on= Expectation of High Performance Parallel Hardware and on Novel Developments in Computational Methods, by Prof. E. Clementi,= ULP Strasbourg 10:00 am Session 4: Materials to Their Limits 10:00 Review Conference: Atomistic Modelisation of Polymeric Materials Properties, by Prof. L. Monnerie, ESPCI Paris 11:00 am coffee break 11:30 Empirical Calculation of 13C NMR Chemical Shifts in Polymers by Multilinear Regression and Molecular Modeling, by P.S. d= a Silva Pinto, R.P. Eustache, and M. Audenaert, Elf Atochem, and J.M. Bernassau, Elf Sanofi 12:00 Predicting and Understanding the Elastic Properties of Polymers Using Atomistic Simulations, by M. Zehnder, ETH Z|rich 12:30 pm lunch 2:00 pm Session 5: Colloids, Additives, Lubricants 2:00 Review Conference: Old and New Phases in Colloid-Polymer Mixtures, by Prof. D. Frenkel FOM Institute for Atomic and = Molecular Physics, Amsterdam 3:00 Molecular Modeling Study of Organic Additives Suitable for Inhibition and Removal of Scale, by K. Schoffel, Norsk Hydro 3:30 Molecular Modeling of Asphaltenes, by I. Kowalewski, M. Vandenbroucke and A.Y. Huc, IFP, M.J. Taylor, TACIT, and J.L.= Faulon, Sandia National Laboratories 4:00 Copper Corrosion Mechanisms of Organopolysulfide Antiwear Lubricant Additives by A.M. Chaka, The Lubrizol Company, J. = Harris and X.P. Li Biosym Technologies Inc. 4:30 pm Round table discussion: Present and Future Roles of Molecular Modeling Techniques in Industrial R&D 5:30 pm refreshments BULLETIN D'INSCRIPTION / REGISTRATION FORM A retourner a / To be returned to : Treasure Tours International Ms Sonia Weisbecker 15 rue de l'Arcade - 75008 Paris - France Tel : 33-1 42 65 05 69 - Fax : 33-1 42 66 04 47 Participant / Delegate Nom / Family name : Prenom / First name : Entreprise / Company : Fonction / Position : Adresse / Address : Ville / City : Code postal / Zip Code : Province / State : Pays / Country : Tel : Fax : I - Inscription a la Conference / Registration to the Conference * S'inscrit a la Conference (2.200 FF avant le 22 septembre, 2.500 FF apres le 22 septembre) Registers to the Conference (FF 2,200 before September 22, FF 2,500 after September 22) * Inscrit une personne accompagnante au diner de la conference ( 400 FF) Registers an accompanying person to the conference dinner (FF 400) TOTAL 1 Souhaitez-vous des repas vegetariens ? / Do you prefer vegetarian meals ?  II - Hebergement / Accommodation Date d'arrivee / Date of arrival :...................................... Date de depart / Date of departure :............................... Hotels Rooms Price per night(a) # nights (b) Total deposit (a x b) Atria *** Single 400 FF Double 450 FF Cardinal*** Single 320 FF Double 390 FF TOTAL 2 Paiement / Payment En francs frangais seulement / In French francs only TOTAL 1 + 2 Par cheque a l'ordre de TTI S.A./IFP  By check payable to TTI S.A./IFP or Par virement bancaire / By bank transfer  Union de Banques a Paris (UBP), 22 place de la Madeleine, 75008 Paris, France Compte n0 / Account number: 30938-80-00138006001 RIB37 or Par carte bancaire / By credit card  Visa  Eurocard-Mastercard  Numero de la carte / Card number Date d'expiration / Expiration date. Date ......................................... Signature ........................................... ---------------------------------815822809768-- From patrick@hartree1.rug.ac.be Thu Sep 28 10:20:59 1995 Received: from mserv.rug.ac.be for patrick@hartree1.rug.ac.be by www.ccl.net (8.6.10/950822.1) id KAA22741; Thu, 28 Sep 1995 10:15:14 -0400 Received: from allserv.rug.ac.be by mserv.rug.ac.be with SMTP id AA18342 (5.67b/IDA-1.5 for ); Thu, 28 Sep 1995 15:14:21 +0100 Received: from hartree1.rug.ac.be by allserv.rug.ac.be (5.x/SMI-SVR4) id AA07825; Thu, 28 Sep 1995 15:14:16 +0100 Received: by hartree1.rug.ac.be (AIX 3.2/UCB 5.64/4.03) id AA10189; Thu, 28 Sep 1995 15:12:54 +0200 Date: Thu, 28 Sep 1995 15:12:50 +0200 (DFT) From: Patrick Bultinck To: CCL Subject: Morokuma EDA Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear, I would like to make some Morokuma energy decomposition analyses on different complexes. Could somebody inform me what programs I could use. I know of GAMESS, but the bottle-neck is the absence of direct scf capability (the complexes have at least 200 BF's). We also have Gaussian94, but still have no manuals to it (in back-order). How to do it ? Thanks, Patrick Bultinck University of Ghent From herve.toulhoat@ifp.fr Thu Sep 28 10:23:37 1995 Received: from irgate.ifp.fr for herve.toulhoat@ifp.fr by www.ccl.net (8.6.10/950822.1) id JAA22420; Thu, 28 Sep 1995 09:56:24 -0400 Message-Id: <199509281353.OAA21298@irsil47.ifp.fr> Date: Thu, 28 Sep 95 14:55:33 0000 From: Dr Herve TOULHOAT Organization: INSTITUT FRANCAIS DU PETROLE X-Mailer: Mozilla 1.1N (Macintosh; I; PPC) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: IFP Conference X-URL: http://www.ccl.net/ccl/help.html#3 Content-Type: multipart/mixed; boundary="-------------------------------17360469517944" This is a multi-part message in MIME format. ---------------------------------17360469517944 Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=us-ascii http://www.ccl.net/ccl/help.html#3 ---------------------------------17360469517944 Content-Transfer-Encoding: quoted-printable Content-Type: text/plain Molecular Modeling in the Oil and Gas Sciences International Conference - October 23-24, 1995 - Rueil-Malmaison, France Venue and date This conference will be held at the Institut Français du Petrole, 1 avenue de Bois-Preau, 92500 Rueil-Malmaison, France, on Monday, = October 23, and Tuesday, October 24, 1995. Access A map of access and a pass to enter IFP will be sent with the letter of acknowledgement. Scientific Correspondent Seminar Secretariat Herve Toulhoat Yolande Rondot Fax: 33 (1) 47 52 70 22 Fax: 33 (1) 47 52 70 96 Institut Français du Petrole Institut Français du Petrole E-mail: herve.toulhoat@ifp.fr Administrative secretariat (Registration, payment, accommodations) Mrs Sonia Weisbecker Treasure Tours International (TTI) 15, rue de l'Arcade, 75008 Paris, France Tel : 33 (1) 42 65 05 69, Fax : 33 (1) 42 66 04 47. Registration Before September 22: FF 2,200 (VAT included) per delegate. After September 22: FF 2,500 (VAT included) per delegate. To register please complete the enclosed registration form and send it to the administrative secretariat with your payment. To be ta= ken into account, the registration form must be accompanied by the corresponding payment.The registration fee covers attendance at t= he conference, the proceedings of the conference, the lunches and coffee breaks, the icebreaker reception and the dinner of the conf= erence, and transportation from the hotels to the dinner and back. It does not cover the accommodations. Upon receipt of the registration form and corresponding payment, the administrative secretariat, TTI, will send each participant a l= etter of acknowledgment with a map of access to IFP and a pass. Accommodations Accommodations are not included in the conference registration fee. Indicate your category of hotel and the number of night(s) by means of the registration form enclosed. Hotel fees (continental breakfast included) Single room Double room Atria Novotel*** FF 400 FF 450 (including transportation to and from IFP each day) Le Cardinal*** FF 320 FF 390 Theses hotels are located in Rueil-Malmaison. A shuttle bus will ensure transportation from the Atria Novotel hotel to IFP in the morning and back in the evening, during the 2 da= ys of the conference. On Monday 23 and Tuesday 24, the shuttle bus will leave the Atria Novotel at 8:30 am. The Cardinal hotel is located 10 min. walking distance. Any reservation request must be accompanied by a deposit corresponding to the total number of nights booked. In case of cancellation= after September 22, or no-show at the hotel, the sum corresponding to one night will be kept by the administrative secretariat. Payment All fees are payable in French Francs only, - by check to the order of "TTI S.A./ IFP", - by credit cards: Visa, Eurocard-Mastercard, - by bank transfer to: Union de Banques a Paris (UBP), 22 place de la Madeleine, 75008 Paris, acount number 30938-80-00138006001 RIB= 37. Participants are responsible for all bank charges. Conditions of cancellation In case of cancellation notified before September 22, 1995, total refund. After September 22, 1995, total refund less FF 300 withheld for administrative charges, and the sum corresponding to one night depos= it at the hotel. All cancellations must be notified in writing to the administrative secretariat. Participants residing outside France should notify the administrative secretariat of their bank account number along with the full n= ame and adress of the bank to which refunds should be made. Official Languages English and French will be the official languages. The papers can be presented in English or French (simultaneous interpretation pr= ovided). Texts of the conference The proceedings will be published after the conference, in a special issue of La Revue de l'Institut Français du Petrole. Each parti= cipant will receive one volume. For all additional orders please contact Editions Technip, 27 rue Ginoux, 75015 Paris, France ; tel.: (1)45 78 33 80, fax: (1)45 75 = 37 11. Visa Entrance to France still requires a visa from many countries outside the European Community. Please contact the French embassy or co= nsulate in your country, or your travel agency, to check whether or not you will need a visa. Registration desk Sunday 22: Atria Novotel, from 4:00 pm to 7:00 pm (21 rue Edouard Belin, Rueil-Malmaison) Monday 23: IFP, from 8:00 am to 6:30 pm Tuesday 24: IFP, from 8:00 am to 5:00 pm Icebreaker reception You are cordially invited to the Icebreaker reception to be held at the Atria Novotel, on Sunday October 22, 1995, from 5:00 pm to 7= :00 pm. Conference dinner A conference dinner will be held, for all participants, on Monday 23, in the evening. It is included in the registration fee as well as the transportation from the hotels to the restaurant and back. Accompanying person= s who wish to participate may register for an additional sum of FF 400 (including transportation) to the administrative secretariat.= Please mention it on the registration form. The conference at a glance: Sunday October 22 Monday October 23 Tuesday October 24 -------------------------------------------------------------------------------------------------- 8:00 am: opening of the 8:00 am: opening of the registration desk at IFP registration desk at IFP 9:15 am: papers 9:15 am: papers -------------------------------------------------------------------------------------------------- 12:30 pm: lunch 12:30 pm: lunch -------------------------------------------------------------------------------------------------- 4:00 pm - 7:00 pm: 2:00 pm - 6:30 pm: 2:00 pm: papers welcome and registration papers 4:30 pm: discussion at the Atria Novotel 8:00 pm: 5:30 pm: refreshments 5:00 pm - 7:00 pm: conference dinner icebreaker reception -------------------------------------------------------------------------------------------------- Institut Français du Petrole - BP 311 - 1 & 4 av.de Bois Preau - 92506 Rueil-Malmaison Cedex - France Tel: 33 (1) 47 52 60 00 - Fax: 33 (1) 47 52 70 00 - Telex: 634202 F Programme In correlation with the exponential growth of computer power availability, molecular modeling methods impose themselves at present a= s unique tools in all areas of chemical and physico-chemical research. These methods encompass computational quantum chemistry as we= ll as forcefield-based molecular dynamics and Monte Carlo simulations of statistical ensembles. Oil and gas technologies rely largel= y on a basic knowledge of specific chemical and physico-chemical processes at the molecular level. Therefore, they are primarily con= cerned with advances in molecular modelling methods. The purpose of the conference is to gather academic scientists and representati= ves from industrial research, in order to review the state of the art and to identify promising opportunities as well as present lim= itations. Sunday, October 22 4:00 pm - 7:00 Welcome and registration, Novotel Atria Hotel , 21 rue Edouard Belin, Rueil-Malmaison 5:00 pm - 7:00 Icebreaker, Novotel Atria Hotel Monday, October 23 8:00 am Welcome and registration at IFP 9:15 Welcome words 9:30 Opening Address by Dr B. Tissot, IFP Deputy General Manager 10:00 am Session 1: Catalysis 10:00 Review Conference: Theoretical Catalysis, by Prof. R.A. Van Santen, Eindhoven University of Technology 11:00 am coffee break 11:30 Support Effect in Partial Oxidation of Alcanes Catalysed by Vanadium Pentoxide, by D. Sayle and C.R.A. Catlow, The Royal= Institution of Great Britain, P. Nortier and M. A. Perrin, Rhône- Poulenc 12:00 Accurate Prediction of Acidities at the DFT Level: Application to Solid Superacid Catalysts, by S. Clemendot, Total, and H. Toulhoat, IFP 12:30 pm lunch 2:00 pm Session 2: Phase Equilibria and Adsorption 2:00 Review Conference: Molecular Simulation of Fluid Phase Equilibria and Adsorption, by Prof. K. Gubbins, Cornell Univ= ersity 3:00 Simulations of Complex Fluids: from Methane to Long Chain Alkanes, by B. Smit, Shell 3:30 Applications of Molecular Modeling to the Study of Different Interaction Phenomena Involving Small Molecules (N2, O2, Rar= e Gases), by C. Mellot, Air Liquide 4:00 pm coffee Break 4:30 pm Session 3: Transport Phenomena 4:30 Review Conference: Molecular Level Simulations of Transport Properties in Molecular Fluids and Fluid Mixtures, by Prof. A= . Fuchs, CNRS/University Paris Sud Orsay 5:30 Adsorption of Paraxylene in NaY Zeolite: Localisation of Molecules, Interaction Energies and Diffusion Properties, by D.= Espinat, G. Schrimpf and B. Tavitian, IFP 6:00 Prediction of UV Oligomer/Monomer Blends Viscosities, by E. Pezron, Cray Valley 6:30 Shuttle bus to Atria Novotel Hotel 7:30 Shuttle buses from the hotels to the Conference Dinner 8:30 Conference Dinner 11:00 Shuttle buses to the hotels Tuesday, October 24 9:00 Conference on Computational Issues: Present Status of Computational Chemistry, and Tentative Extrapolations Based on= Expectation of High Performance Parallel Hardware and on Novel Developments in Computational Methods, by Prof. E. Clementi,= ULP Strasbourg 10:00 am Session 4: Materials to Their Limits 10:00 Review Conference: Atomistic Modelisation of Polymeric Materials Properties, by Prof. L. Monnerie, ESPCI Paris 11:00 am coffee break 11:30 Empirical Calculation of 13C NMR Chemical Shifts in Polymers by Multilinear Regression and Molecular Modeling, by P.S. d= a Silva Pinto, R.P. Eustache, and M. Audenaert, Elf Atochem, and J.M. Bernassau, Elf Sanofi 12:00 Predicting and Understanding the Elastic Properties of Polymers Using Atomistic Simulations, by M. Zehnder, ETH Zürich 12:30 pm lunch 2:00 pm Session 5: Colloids, Additives, Lubricants 2:00 Review Conference: Old and New Phases in Colloid-Polymer Mixtures, by Prof. D. Frenkel FOM Institute for Atomic and = Molecular Physics, Amsterdam 3:00 Molecular Modeling Study of Organic Additives Suitable for Inhibition and Removal of Scale, by K. Schoffel, Norsk Hydro 3:30 Molecular Modeling of Asphaltenes, by I. Kowalewski, M. Vandenbroucke and A.Y. Huc, IFP, M.J. Taylor, TACIT, and J.L.= Faulon, Sandia National Laboratories 4:00 Copper Corrosion Mechanisms of Organopolysulfide Antiwear Lubricant Additives by A.M. Chaka, The Lubrizol Company, J. = Harris and X.P. Li Biosym Technologies Inc. 4:30 pm Round table discussion: Present and Future Roles of Molecular Modeling Techniques in Industrial R&D 5:30 pm refreshments BULLETIN D'INSCRIPTION / REGISTRATION FORM A retourner a / To be returned to : Treasure Tours International Ms Sonia Weisbecker 15 rue de l'Arcade - 75008 Paris - France Tel : 33-1 42 65 05 69 - Fax : 33-1 42 66 04 47 Participant / Delegate Nom / Family name : Prenom / First name : Entreprise / Company : Fonction / Position : Adresse / Address : Ville / City : Code postal / Zip Code : Province / State : Pays / Country : Tel : Fax : I - Inscription a la Conference / Registration to the Conference * S'inscrit a la Conference (2.200 FF avant le 22 septembre, 2.500 FF apres le 22 septembre) Registers to the Conference (FF 2,200 before September 22, FF 2,500 after September 22) * Inscrit une personne accompagnante au diner de la conference ( 400 FF) Registers an accompanying person to the conference dinner (FF 400) TOTAL 1 Souhaitez-vous des repas vegetariens ? / Do you prefer vegetarian meals ?  II - Hebergement / Accommodation Date d'arrivee / Date of arrival :...................................... Date de depart / Date of departure :............................... Hotels Rooms Price per night(a) # nights (b) Total deposit (a x b) Atria *** Single 400 FF Double 450 FF Cardinal*** Single 320 FF Double 390 FF TOTAL 2 Paiement / Payment En francs français seulement / In French francs only TOTAL 1 + 2 Par cheque a l'ordre de TTI S.A./IFP  By check payable to TTI S.A./IFP or Par virement bancaire / By bank transfer  Union de Banques a Paris (UBP), 22 place de la Madeleine, 75008 Paris, France Compte n° / Account number: 30938-80-00138006001 RIB37 or Par carte bancaire / By credit card  Visa  Eurocard-Mastercard  Numero de la carte / Card number Date d'expiration / Expiration date. Date ......................................... Signature ........................................... ---------------------------------17360469517944-- From owner-chemistry@ccl.net Thu Sep 28 12:50:33 1995 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id MAA27173; Thu, 28 Sep 1995 12:48:48 -0400 Received: from cbdcom.apgea.army.mil for grfamini@cbdcom.apgea.army.mil by bedrock.ccl.net (8.6.10/950822.1) id MAA21869; Thu, 28 Sep 1995 12:47:55 -0400 Date: Thu, 28 Sep 95 12:46:52 EDT From: George R Famini To: chemistry@ccl.net Subject: Future Programming for COMP Organization: Division of Computers in Chemistry Priority: Normal Message-ID: <9509281246.aa04962@cbdcom.apgea.army.mil> As promised several weeks ago, below is the future symposium planned for the Division of Computers in Chemistry of the ACS. If you are interested in partcipating in one or more of the symposia, I would suggest you contact the organizer(s). If you are interested in organizing a symposium for Dallas or later (that's sp 98 or after), please contact me, and I will be happy to discuss the prospects with you. George Famini COMP Program Chair American Chemical Society Computers in Chemistry Division Orlando Meeting, August 18-23, 1996 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-5373; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by April 19, 1996 to respective session or symposium chairpersons. The Human Genome - Dr. Michael N. Liebman, Vysis, Inc, 3100 Woodcreek Dr, Downers Grove, IL, 60515; voice: (708)271-7190; fax: (708)271-7008; email: mliebman@amoco.com. De Novo Drug Design - Dr. Mark A. Murcko, Vertex Pharmaceuticals Inc., 40 Alston St., Cambridge, MA 02139; voice: 617-576-3111; fax: 617-576-2109; email: markm@portal.vpharm.com. Atmospheric Modeling - Dr. Amram Golombek, Israel Institute for Biological Research, Box 19, 70450 Ness- Ziona, ISRAEL; phone: (972)8-381656; fax: (972)8- 401404; email: golombek@wind.mit.edu. Elucidation of Organic Mechanisms by Ab Initio Methods - Dr. Jeffrey Evanseck, University of Miami, Department of Chemistry, 1301 Memorial Drive, Coral Gables, FL 33124; voice: (305)284-2194; fax: (305)284- 2174; email: jevansec@umiami.ir.miami.edu. Molecular Dynamics and Free Energy Pertubation Methods - Dr. Alexander Tropsha, Director, Laboratory for Molecular Modeling, CB #7360, Beard Hall, School of Pharmacy, University of North Carolina, Chapel Hill, NC 27599; voice: (919)966-2955; fax: (919)966-6919; email: tropsha@gibbs. oit.unc.edu . Verification and Validation of Molecular Modeling Algorithms -Dr. Adi M. Treasurywala, Allelix Biopharmaceuticals Inc., 6850 Goreway Drive, Mississauga Ont L4V 1V7 CANADA ; voice: (908)677 0831 (x238); Fax: (908)677 5344 or (908)6779595; email: adit@extreme.rpi.edu Computational Thermochemistry - Dr. Karl Irikura, National Institute of Standards and Technology; voice: (301)975-2510; fax (301)926-4513; email: irikura@enh.nist.gov Computational Advances in Inorganic Chemistry - Dr. Michael B. Hall, Department of Chemistry, Texas A&M University, College Station, TX 77843; voice: (409)845-1843; fax: (409)845-4719; email: HALL@chemvx.tamu.edu. Computational Chemistry of Supercooled Liquids - Dr. John Fourkas, Boston University. (co-sponsored with PHYS) Global Energy Minimization and Protein Folding - Dr. Ruth Pachter, WL/MLPJ, Building 651, WPAFB, OH 45433-7702; voice: (513) 255-6671 ext 158; email:PACHTERR@ml.wpafb.af.mil. Internal Industrial and Academic Applicaitons of the Internet- Dr. Thomas Pierce, Rohm and Haas Co. P.O. Box 219 Bristol, PA 19007; Voice: (215) 785-8989; FAX (215) 781-4204; email: thpierce@rohmhaas.com, Steven Bachrach, Department of Chemistry, Northern Illinois University, DeKalb, Il 60115;voice: (815)753-6863; Fax: (815)753-4802; email: smb@smb.chem.niu.edu, Dr Henry Rzepa, Dept. Chemistry, Imperial College, LONDON SW7 2AY; voice: (44) 171 594 5774 or 594 5809. Fax: (44) 171 594 5804; email: rzepa@ic.ac.uk via Eudora 2.03, World-Wide-Web URL: http://www.ch.ic.ac.uk/rzepa.html. General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: (410)671- 2552; Fax: (410)671-5373; email: grfamini@apgea.army.mil. American Chemical Society Computers in Chemistry Division San Francisco Meeting, April 13-18, 1997 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-5373; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by October 25, 1996 to respective session or symposium chairpersons. Industrial Applications of Computational Chemistry - Dr. Rick Ross, PPG Industries, P.O. Box 9, Allison Park, PA 15101; Voice (412)492-5359; email: rickr@ppg.scripps.edu. Structure, Dynamics, and Energetics of Saccharides - Dr. William Winter, Department of Chemistry, 315 Baker Lab, SUNY-ESF, Syracuse, NY 13210; voice: (315)470-6876; fax: (315)470-6856; email: wtwinter@mailbox.syr.edu. Molecular Modeling and Structure Determination of Nucleic Acids - Dr. Neocles B. Leontis, Department of Chemistry, Bowling Green State University, Bowling Green, OH 43403; voice: (419)372-8663; fax: (419)372-9809; email: neocles@rosalind.bgsu.edu. Computational Chemistry on Clusters, MPPs and Other Non-Traditional Computers -. Dr. Timothy G. Mattson, Intel Supercomputer Systems Division, 5200 N.E. Elam Young Parkway, Mail Stop C06-09, Hillsboro, OR 97124; voice: (503)531-5502; email: tgm@ssd.intel.com. Simulations of Inorganic and Organometalic Materials - Dr. Michael Sennett, U.S. Army Research Laboratory/Materials Directorate, AMSRL-MA-PB, Arsenal Street, Watertown, MA 02172-0001; voice: (617) 923-5419; fax: (617) 923-5046; email: msennet@watertown-emh1.army.mil. Pharmacophore Identification - Dr. Yvonne Martin, Computer Assisted Molecular Design Project, D-47E, AP9A-LL, Abbott Laboratories, One Abbott Park Road, Abbott Park, IL 60064,voice: (708) 937-5362fax: 708 937-2625; email: MARTIN%cmda@randb.abbott.com. Molecular Shapes - Dr. Klaus Schulten, 3147 Beckman Institute, 405 N. Mathews Ave, Urbana, IL 61801; voice: (217) 244-6914; fax: (217) 244-6078; email: kschulte@lisboa.ks.uiuc.edu. Applications of Virtual Reality to Chemistry - Dr. Ruth Pachter, WL/MLPJ, Building 651,WPAFB, OH 45433-7702; voice: (513)255-6671 ext 3158; email: PACHTERR@ml.wpafb.af.mil. Recent Developments in Molecular Simulations Using Density Functional Theory - Dr. Jorge M. Seminario, Department of Chemistry, University of New Orleans, New Orleans, LA 70148, voice: fax: 504-286-6860; email: jsmcm@uno.edu Non-Crystaline Solids - Dr. Benham Vessal, Biosym Corporation; email: behnam@iris1234.biosym.com. Multivariate Models of Chemical Processes - Dr. Karen Rappaport, Hoechst-Celanese, 86 Morris Ave, Summitt, NJ 07901; voice: (908)522-7868; fax: (908)522-3913; email: kdr1@sumhcc1.hcc.com. Computational Chemistry in the Classroom - Dr. Angelo Rossi, IBM Watson Research Center, Yorktown Heights, NY W General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671-2552; Fax: (410)671-5373; email: grfamini@apgea.army.mil. Polymer Modeling - Wayne L. Mattice, Polymer Science, University of Akron, Akron, OH 44325-3909; voice: (216) 972- 5128; fax: (216) 972-5396; wlm@frank.polymer.uakron.edu. Fuzzy Sets and Fuzzy Logic: Application of Soft Computing in Chemistry -Dr. Gerald M. Maggiora, Upjohn Pharmaceuticals, Kalmazoo, MI, voice:277-3459; fax: (616) 385-8488; email: gmmaggio@upj.com. American Chemical Society Computers in Chemistry Division Las Vegas Meeting, September 7-11, 1997 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-5373; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by April 19, 1997 to respective session or symposium chairperson. Rational Drug Design - Dr. M. Rami Reddy, Gensia Inc., 9390 Towne Centre Drive, SanDiego, CA 92121; voice: (619)-622-3851; fax: (619)-622-4184; email: reddy@gensia.com Computational Tools for Drug Design - Dr. Abby Parrill, Chemistry Department, Artificial Intelligence in Chemistry Laboratory, The University of Arizona, email: abby@mercury.aichem.arizona.edu. Combined Quantum Mechanical/Molecular Mechanical Methods - Dr. Jiali Gao, Department of Chemistry, SUNY Buffalo, Buffalo, NY, email: jaili@tams.chem.buffalo.edu New Methods in Computational Chemistry - Dr. Herschel Weintraub, RW Johnson Co., 1000 Route 202, Raritan, NJ 08869; phone: (908)704-5835; fax: (908)725- 4264; email: weintraubh@alloy.bitnet. Multidimensional Data Visualization - Dr. Frank K. Brown, Glaxo Wellcome, RTP NC Solvation Models: Applications and Theory - Dr. John McKelvey, Research Labs, Eastman-Kodak Co., Rochester, NY, 14650; Voice: (716)477-3335; email: mckelvey@Kodak.com. Internet for the Practicing Chemist - Dr. Jan Labonowski, Ohio Supercomputer Center - Partial Charges and Electrostatic Fields - Dr. Donald Truhlar, Department of Chemistry, University of Minnesota, Minneapolis, MN To Be Determined- Dr. Lisa Balbes, Osiris Consultants, 9961 Park Drive, Site 118D, Twinsburg, OH 44087; voice: (216)425-7398; email: balbes@osiris.rit.org General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671- 2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. American Chemical Society Computers in Chemistry Division Dallas Meeting, 29 March - 2 April 1998 Program Chair: George R. Famini, U.S. Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, Aberdeen Proving Ground, MD 21010; Voice: (410)671-2552; Fax: (410)671-5373; email: grfamini@apgea.army.mil. Four (4) copies of 150-word abstract (Original on ACS Abstract Form) are due by October 20, 1997 to respective session or symposium chairperson. Computational Reaction Mechanisms - Dr. Timothy Clark, Computer-Chemie-Centrum des Institus fur Organische Chemie, Friedrich-Alesander-Universitaet Erlhangen-Nuernberg, Naegelsbachstrasse 25, D-91052 Erlangen, GERMANY; phone: +49-9131-852948; fax: +49- 9131-856565; email: clark@organik.uni-erlangen.de. QSAR and Related Techniques - Dr. Curt Breneman, Department of Chemistry, Rensellaer Polytechnic University, Cogswell Lab, 110 8th St, Troy, NY, phone: (518)276-2678; fax: )518)276-4045; email: brenec@rpi.edu. General Computational Chemistry - Poster and/or Oral Sessions - Dr. George R. Famini, US Army Edgewood Research, Development and Engineering Center, SCBRD-ASI, APG, MD 21010; voice: 410)671- 2552; Fax: (410)671-2014; email: grfamini@apgea.army.mil. From chessyx@gsusgi1.Gsu.EDU Thu Sep 28 13:50:34 1995 Received: from gsusgi1.Gsu.EDU for chessyx@gsusgi1.Gsu.EDU by www.ccl.net (8.6.10/950822.1) id NAA28618; Thu, 28 Sep 1995 13:39:12 -0400 Received: (from chessyx@localhost) by gsusgi1.Gsu.EDU (8.6.10/8.6.10) id NAA14999 for chemistry@www.ccl.net; Thu, 28 Sep 1995 13:37:42 -0400 Date: Thu, 28 Sep 1995 13:37:42 -0400 From: Shijie Yao Message-Id: <199509281737.NAA14999@gsusgi1.Gsu.EDU> To: chemistry@www.ccl.net Subject: Calc. Freq To MM force const Hi all, We have a question about the calculation of the force constants >from ab initio frequency run for molecular mechanics use. We calculated the frequencies using the keyword RUNTYP=HESSIAN in GAMESS and obtained the frequencies for the vibrational normal modes. How do we take these frequencies to deduce the force constants for a particular bond/angle. We noticed that a normal mode usually involves more than two atom movements. How do we calculate a single bond stretching force constants in this case? What people usually do to derive the molecular mechanics force constants from the ab initio frequency analysis? Thank you all very much in advance. Shijie Yao From Herve.TOULHOAT@ifp.fr Thu Sep 28 14:35:35 1995 Received: from irgate.ifp.fr for Herve.TOULHOAT@ifp.fr by www.ccl.net (8.6.10/950822.1) id OAA29811; Thu, 28 Sep 1995 14:23:40 -0400 From: "Herve Toulhoat" Message-Id: <9509281920.ZM22175@irsil47> Date: Thu, 28 Sep 1995 19:20:57 +0100 X-Mailer: Z-Mail (3.1.0 22feb94 MediaMail) To: chemistry@www.ccl.net Subject: IFP Molecular Modeling Conference Cc: Herve.Toulhoat@ifp.fr Mime-Version: 1.0 Encoding: 2 TEXT BOUNDARY, 21 MESSAGE, 2 TEXT BOUNDARY, 496 MESSAGE, 3 TEXT BOUNDARY Content-Type: multipart/mixed; boundary="PART-BOUNDARY=.19509281920.ZM22175.irsil47" -- --PART-BOUNDARY=.19509281920.ZM22175.irsil47 Encoding: 18 TEXT Content-Type: text/plain; charset=us-ascii Please find attached a corrected piece of information -- ============================================================= Dr HERVE TOULHOAT Group Leader Molecular Modeling and Computational Chemistry Division of Computer Science and Applied Mathematics INSTITUT FRANCAIS DU PETROLE 1 & 4 Avenue de Bois-Preau BP 311 92506 RUEIL-MALMAISON Cedex FRANCE TEl: +33-1-47-52-73-50 FAX: +33-1-47-52-70-22 Email: herve.toulhoat@ifp.fr (or toulhoat@irsil47.ifp.fr) ============================================================== --PART-BOUNDARY=.19509281920.ZM22175.irsil47 Encoding: 489 X-Zm-quoted-printable X-Zm-Content-Name: MM95MAILTEXT Content-Description: plain text Content-Type: text/plain ; charset=iso-8859-1 Content-Transfer-Encoding: quoted-printable X-Zm-Decoding-Hint: mimencode -q -u Molecular Modeling in the Oil and Gas Sciences International Conference - October 23-24, 1995 - Rueil-Malmaison, Fran= ce Venue and date This conference will be held at the Institut Fran=E7ais du Petrole, = 1 avenue de Bois-Preau, 92500 Rueil-Malmaison, France, on Monday, = October=A023, and Tuesday, October 24, 1995. Programme In correlation with the exponential growth of computer power availability= , molecular modeling methods impose themselves at present as unique tools = in all areas of chemical and physico-chemical research. These methods = encompass computational quantum chemistry as well as forcefield-based = molecular dynamics and Monte Carlo simulations of statistical ensembles. = Oil and gas technologies rely largely on a basic knowledge of specific = chemical and physico-chemical processes at the molecular level. Therefore= , = they are primarily concerned with advances in molecular modelling methods= =2E = The purpose of the conference is to gather academic scientists and = representatives from industrial research, in order to review the state = of the art and to identify promising opportunities as well as present = limitations. = Sunday, October 22 4:00 pm - 7:00 Welcome and registration, Novotel Atria Hotel , 21 rue Edo= uard Belin, Rueil-Malmaison 5:00 pm - 7:00 Icebreaker, Novotel Atria Hotel Monday, October 23 8:00 am Welcome and registration at IFP 9:15 Welcome words 9:30 Opening Address by Dr B. Tissot, IFP Deputy General Manager 10:00 am Session 1: Catalysis 10:00 Review Conference: Theoretical Catalysis, by Prof. R.A. Van Santen, Eindhoven University of Technology 11:00 am coffee break 11:30 Support Effect in Partial Oxidation of Alcanes Catalysed by = Vanadium Pentoxide, by D. Sayle and C.R.A. Catlow, The Royal Institution of Great Britain, P. Nortier and M. A. Perrin, = Rh=F4ne-Poulenc 12:00 Accurate Prediction of Acidities at the DFT Level: Application to Solid Superacid Catalysts, = by S. Clemendot, Total, and H. Toulhoat, IFP 12:30 pm lunch 2:00 pm Session 2: Phase Equilibria and Adsorption 2:00 Review Conference: Molecular Simulation of Fluid Phase Equilib= ria and Adsorption, by Prof. K. Gubbins, Cornell University = 3:00 Simulations of Complex Fluids: from Methane to Long Chain Alkanes, by B. Smit, Shell 3:30 Applications of Molecular Modeling to the Study of Different = Interaction Phenomena Involving Small Molecules (N2, O2, = Rare Gases), by C. Mellot, Air Liquide 4:00 pm coffee Break 4:30 pm Session 3: Transport Phenomena 4:30 Review Conference: Molecular Level Simulations of Transport Properties in Molecular Fluids and Fluid Mixtures, by Prof. A. Fuchs, CNRS/University Paris Sud Orsay 5:30 Adsorption of Paraxylene in NaY Zeolite: Localisation of Molecules, Interaction Energies and Diffusion Properties, = by D.Espinat, G. Schrimpf and B. Tavitian, IFP 6:00 Prediction of UV Oligomer/Monomer Blends Viscosities, = by E.Pezron, Cray Valley 6:30 Shuttle bus to Atria Novotel Hotel 7:30 Shuttle buses from the hotels to the Conference Dinner = 8:30 Conference Dinner = 11:00 Shuttle buses to the hotels Tuesday, October 24 9:00 Conference on Computational Issues: Present Status of = Computational Chemistry, and Tentative Extrapolations Based on Expectation of High Performance Parallel Hardware and on Novel Developments in Computational Methods, = by Prof. E. Clementi, ULP Strasbourg 10:00 am Session 4: Materials to Their Limits 10:00 Review Conference: Atomistic Modelisation of Polymeric = Materials Properties, by Prof. L. Monnerie, ESPCI Paris 11:00 am coffee break 11:30 Empirical Calculation of 13C NMR Chemical Shifts in Polymers by Multilinear Regression and Molecular Modeling, by P.S. da Silva Pinto, R.P. Eustache, and M. Audenaert, Elf Atochem, and J.M. Bernassau, Elf Sanofi 12:00 Predicting and Understanding the Elastic Properties of = Polymers Using Atomistic Simulations, by M. Zehnder, = ETH Z=FCrich 12:30 pm lunch 2:00 pm Session 5: Colloids, Additives, Lubricants 2:00 Review Conference: Old and New Phases in Colloid-Polymer Mixtures, by Prof. D. Frenkel FOM Institute for Atomic and Molecular Physics, Amsterdam 3:00 Molecular Modeling Study of Organic Additives Suitable for Inhibition and Removal of Scale, by K. Schoffel, Norsk Hydro 3:30 Molecular Modeling of Asphaltenes, by I. Kowalewski, = M.Vandenbroucke and A.Y. Huc, IFP, M.J.=A0Taylor, TACIT, = and J.L. Faulon, Sandia National Laboratories 4:00 Copper Corrosion Mechanisms of Organopolysulfide Antiwear Lubricant Additives by A.M. Chaka, The Lubrizol Company, J.Harris and X.P. Li Biosym Technologies Inc. 4:30 pm Round table discussion: Present and Future Roles of Molecular Modeling Techniques in Industrial R&D 5:30 pm refreshments Access A map of access and a pass to enter IFP will be sent with the = letter of acknowledgement. Scientific Correspondent Seminar Secretariat Herve Toulhoat Yolande Rondot Fax: 33 (1) 47 52 70 22 Fax: 33 (1) 47 52 70 96 Institut Fran=E7ais du Petrole Institut Fran=E7ais du Petrole E-mail: herve.toulhoat@ifp.fr Administrative secretariat (Registration, payment, accommodations) Mrs Sonia Weisbecker Treasure Tours International (TTI) 15, rue de l'Arcade, 75008 Paris, France Tel : 33 (1) 42 65 05 69, Fax : 33 (1) 42 66 04 47. Registration Before September 22: FF 2,200 (VAT included) per delegate. After September 22: FF 2,500 (VAT included) per delegate. To register please complete the enclosed registration form and send it to= = the administrative secretariat with your payment. To be taken into accoun= t, = the registration form must be accompanied by the corresponding payment.Th= e = registration fee covers attendance at the conference, the proceedings of = the conference, the lunches and coffee breaks, the icebreaker reception a= nd = the dinner of the conference, and transportation from the hotels to the = dinner and back. It does not cover the accommodations. Upon receipt of the registration form and corresponding payment, the = administrative secretariat, TTI, will send each participant a letter = of acknowledgment with a map of access to IFP and a pass. Accommodations Accommodations are not included in the conference registration fee. = Indicate your category of hotel and the number of night(s) by means = of the registration form enclosed. Hotel fees = (continental breakfast included) Single room Double room Atria Novotel*** FF 400 FF 450 (including transportation to and from IFP each day) = Le Cardinal*** FF 320 FF 390 Theses hotels are located in Rueil-Malmaison. A shuttle bus will ensure transportation from the Atria Novotel hotel to = IFP in the morning and back in the evening, during the 2 days of = the conference. On Monday 23 and Tuesday 24, the shuttle bus will leave = the Atria Novotel at 8:30 am. The Cardinal hotel is located 10 min. walking distance. Any reservation request must be accompanied by a deposit corresponding to= the = total number of nights booked. In case of cancellation after September 22= , or = no-show at the hotel, the sum corresponding to one night will be kept by = the = administrative secretariat. Payment All fees are payable in French Francs only, - by check to the order of "TTI S.A./ IFP", - by credit cards: Visa, Eurocard-Mastercard, - by bank transfer to: Union de Banques a Paris (UBP), 22 place de la = Madeleine, 75008 Paris, acount number 30938-80-00138006001 RIB 37. Participants are responsible for all bank charges. Conditions of cancellation In case of cancellation notified before September 22, 1995, total refund.= After September 22, 1995, total refund less FF 300 withheld for administr= ative = charges, and the sum corresponding to one night deposit at the hotel. All cancellations must be notified in writing to the administrative secre= tariat. Participants residing outside France should notify the administrative = secretariat of their bank account number along with the full name and = address of the bank to which refunds should be made. Official Languages English and French will be the official languages. The papers can be pres= ented = in English or French (simultaneous interpretation provided). Texts of the conference The proceedings will be published after the conference, in a special issu= e of = La Revue de l'Institut Fran=E7ais du Petrole. Each participant will recei= ve one = volume. For all additional orders please contact Editions Technip, 27 rue Ginoux,= = 75015 Paris, France ; tel.: (1)45 78 33 80, fax: (1)45 75 37 11. Visa Entrance to France still requires a visa from many countries outside = the European Community. Please contact the French embassy or consulate = in your country, or your travel agency, to check whether or not you will = need a visa. Registration desk Sunday 22: Atria Novotel, from 4:00 pm to 7:00 pm (21 rue Edouard Belin, Rueil-Malmaison) Monday 23: IFP, from 8:00 am to 6:30 pm Tuesday 24: IFP, from 8:00 am to 5:00 pm Icebreaker reception You are cordially invited to the Icebreaker reception to be held at the = Atria Novotel, on Sunday October 22, 1995, from 5:00 pm to 7:00 pm. Conference dinner = A conference dinner will be held, for all participants, on Monday 23, in = the = evening.It is included in the registration fee as well as the transportat= ion = >from the hotels to the restaurant and back. Accompanying persons who wish= to = participate may register for an additional sum of FF 400 (including = transportation) to the administrative secretariat. Please mention it on = the registration form. The conference at a glance: Sunday October 22 Monday October 23 Tuesday October 24 -------------------------------------------------------------------------= ------------------------- = 8:00 am: opening of the 8:00 am: opening of the registration desk at IFP registration desk at IFP 9:15 am: papers 9:15 am: papers -------------------------------------------------------------------------= ------------------------- = 12:30 pm: lunch 12:30 pm: lunch -------------------------------------------------------------------------= ------------------------- = 4:00 pm - 7:00 pm: 2:00 pm - 6:30 pm: 2:00 pm: papers welcome,registration papers 4:30 pm: discussion at the Atria Novotel 8:00 pm: 5:30 pm: refreshments 5:00 pm - 7:00 pm: conference dinner = icebreaker reception -------------------------------------------------------------------------= ------------------------- = Institut Fran=E7ais du Petrole - BP 311 - 1 & 4 av.de Bois Preau - 92506 Rueil-Malmaison Cedex - France Tel: 33 (1) 47 52 60 00 - Fax: 33 (1) 47 52 70 00 - Telex: 634202 F -----8<------------------------------------------------------------------= -- BULLETIN D'INSCRIPTION / REGISTRATION FORM A retourner a / To be returned to : = = Treasure Tours International Ms Sonia Weisbecker 15 rue de l'Arcade - 75008 Paris - France Tel : 33-1 42 65 05 69 - Fax : 33-1 42 66 04 47 = Participant / Delegate Nom / Family name : Prenom / First name : Entreprise / Company : Fonction / Position : Adresse / Address : Ville / City : = Code postal / Zip Code : Province / State : = Pays / Country : Tel : Fax : I - Inscription a la Conference / Registration to the Conference * S'inscrit a la Conference (2.200 FF avant le 22 septembre, = 2.500 FF apres le 22 septembre) = Registers to the Conference (FF 2,200 before September 22, = FF 2,500 after September 22) = = * Inscrit une personne accompagnante au diner de la conference ( 400 FF) = = Registers an accompanying person to the conference dinner (FF 400) = = TOTAL 1 = Souhaitez-vous des repas vegetariens ? / Do you prefer vegetarian meals ?= II - Hebergement / Accommodation Date d'arrivee / Date of arrival :...................................... = Date de depart / Date of departure :............................... Hotels Rooms Price/night(a) #nights (b) Total deposit (a x b) Atria *** Single 400 FF = Double 450 FF = Cardinal*** Single 320 FF = Double 390 FF = TOTAL 2 = Paiement / Payment En francs fran=E7ais seulement / In French francs only = TOTAL 1 + 2 = Par cheque a l'ordre de TTI S.A./IFP By check payable to TTI S.A./IFP = or Par virement bancaire / By bank transfer = Union de Banques a Paris (UBP), = 22 place de la Madeleine, 75008 Paris, France = Compte n=B0 / Account number: 30938-80-00138006001 RIB37 or Par carte bancaire / By credit card = Visa = Eurocard-Mastercard = Numero de la carte / Card number = Date d'expiration / Expiration date. Date: = Signature: -------------------------------------------------------------------------= --- --PART-BOUNDARY=.19509281920.ZM22175.irsil47-- From pwalters@portal.vpharm.com Thu Sep 28 17:50:38 1995 Received: from portal.vpharm.com for pwalters@portal.vpharm.com by www.ccl.net (8.6.10/950822.1) id RAA03970; Thu, 28 Sep 1995 17:41:18 -0400 Received: by portal.vpharm.com (AIX 3.2/UCB 5.64/4.03) id AA20519; Thu, 28 Sep 1995 17:27:06 -0400 Date: Thu, 28 Sep 1995 17:27:05 -0400 (EDT) From: Pat Walters Sender: Pat Walters Reply-To: Pat Walters Subject: Wanted - Bond Order Algorithms To: chemistry@www.ccl.net Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; CHARSET=US-ASCII Dear Netters, I'm looking for references to methods for assigning bond orders to a chemical structure. I'd like to be able to read in a molecular representation containing hybridized atom types, and output an accurate Kekule structure. Any algorithms, code, or folklore would be appreciated. Thanks in advance, Pat ------------------------------------------------------------------ W. Patrick Walters, Ph.D. Scientist, Computational Chemistry and Molecular Modeling Vertex Pharmaceuticals, Inc., 40 Allston St., Cambridge, MA 02139 Voice: (617)576-3111 FAX: (617)576-2109 From arthur@csb0.IPC.PKU.EDU.CN Thu Sep 28 22:35:41 1995 Received: from csb0.IPC.PKU.EDU.CN for arthur@csb0.IPC.PKU.EDU.CN by www.ccl.net (8.6.10/950822.1) id WAA06972; Thu, 28 Sep 1995 22:34:13 -0400 Received: by csb0.IPC.PKU.EDU.CN (920330.SGI/940406.SGI.AUTO) for chemistry@www.ccl.net id AA09305; Fri, 29 Sep 95 10:11:56 -0700 Date: Fri, 29 Sep 1995 10:11:56 -0700 (PDT) From: Arthur Wang To: CCL mailing list Subject: Ask for Refs. of Combinatorial Chemistry Message-Id: Mime-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear Netters, I am not sure whether the Comp. Chem List is the right place to post such query, but I do need your help: Is there anyone who has experiences in combinatorial chemistry or anyone interested in it? I would appreciate it very much if you can provide a list of Refs. to me. Since I am really a beginner in this field, so everything with the subject "Combinatorial Chemistry" or "Combinatorial Library" is desired. ( Maybe you would cry out WHAT A STUPID STRATEGY! Yes. I think so too. In fact, I am right here ready to listen to your advices. ) Thank you for concern. Arthur Wang Peking University, Beijing arthur@ipc.pku.edu.cn