From rich@teamscience.com Tue Feb 11 01:22:27 1997 Received: from venus.star.net for rich@teamscience.com by www.ccl.net (8.8.3/950822.1) id AAA10122; Tue, 11 Feb 1997 00:25:25 -0500 (EST) Received: from rl-desktop (bos221p.star.net [199.232.112.221]) by venus.star.net (8.8.5/8.7.3) with SMTP id AAA10646; Tue, 11 Feb 1997 00:23:16 -0500 Message-Id: <3.0.32.19970211004145.009de480@star.net> X-Sender: richlysa@star.net X-Mailer: Windows Eudora Pro Version 3.0 (32) Date: Tue, 11 Feb 1997 00:41:59 -0500 To: rich@teamscience.com From: "Rich Lysakowski, Ph.D." Subject: SEARLE/MONSANTO JOINS ELECTRONIC NOTEBOOKS CONSORTIUM TO DEVELOP SYSTEMS TO PROTECT AND MANAGE INTELLECTUAL PROPERTY RECORDS FOR R&D Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Dear Colleague, Electronic notebooks and collaborative computing systems are vitally important for forwarding current progress in science and technology. Please forward this to all technical or business persons in your enterprises with a need to know about this important global activity. Thank you. ====================================================================== FOR IMMEDIATE RELEASE: 02/07/96 Contact: Dr. Rich Lysakowski The Collaborative Electronic Notebooks Systems (CENS) Consortium 8 Pheasant Avenue Sudbury, Massachusetts USA 01776 phone: 508-443-4771; fax: 508-440-9798; e-mail: rich@teamscience.com ======================================================================= SEARLE/MONSANTO JOINS ELECTRONIC NOTEBOOKS CONSORTIUM TO DEVELOP SYSTEMS TO PROTECT AND MANAGE INTELLECTUAL PROPERTY RECORDS FOR R&D FOUNDING MEMBERSHIP NOW COMPLETE FOR GLOBAL R&D SYSTEMS CONSORTIUM THE ELECTRONIC NOTEBOOKS CONSORTIUM COMPLETES FOUNDING MEMBERSHIP BOSTON, MA-- The Collaborative Electronic Notebook Systems (CENS) Consortium recently named ten major international corporations as Founding Members, including Bristol-Myers Squibb, Dow Chemical Company, HB Fuller, Rohm and Haas, and Searle/Monsanto. The goal of the Consortium is to influence the creation and design of industrial-strength software and standards for R&D and testing lab applications. Its primary focus is on R&D Team Computing Systems, including hardware and software for basic electronic recordkeeping, project data management and collaboration, and interfacing tools for integrating common laboratory data types and instruments, and specifically, collaborative electronic lab notebooks. The Consortium is focusing on the needs of end users, including chemists, biologists, materials scientists, engineers, and their affiliated patent attorneys, records managers, corporate intellectual property staff, and others who sometimes spend twenty percent or more of their time now working with paper records throughout the life cycle of those records. Archie Campbell, Executive Director of Chemical Sciences at Searle/Monsanto explains "The advantage of being a part of the Consortium is that it gives us access to the group's decades of industrial experience, as well as the expertise to use that experience as a tool to help our own teams achieve peak performance. By giving our teams rapid access to diverse information, the Consortium will help our company reach the greatest possible synergy among our scientists." The Consortium's component-based software and hardware architectures are being designed to include modules to support scientists working in combinatorial chemistry, high-throughput screening, genetics, toxicology, analytical chemistry, materials science, agrochemical, environmental, and other types of testing and R&D laboratories. "Good systems at reasonable prices" is the mantra bringing members and vendors to the Consortium. "Building on top of well-tested, industry- leading hardware and software platforms for groupware, document management, and the Web, rather than building from scratch, will let the consortium deliver things quickly and cost effectively," says Dr. Rich Lysakowski, Consortium Executive Director and a principal of TeamScience, the firm leading and managing the Consortium. "We are emphasizing the use of forward-looking tools and open standards such as CORBA, Java, JavaBeans, ActiveX, and the World Wide Web in all of our lab and R&D modules." A major technical goal of the consortium is to pull together the necessary existing technology pieces and use them in the right combinations to satisfy various common requirements while, at the same time, establishing more software standards for open, integrated systems for R&D and testing laboratories. Software vendors selected by the Consortium will build object-oriented, client/server and middleware modules and applications for collaborative electronic notebooks and other R&D applications to meet the diverse needs of members at reasonable prices. Hardware vendors chosen by the Consortium will build specialized hand-held, PDA devices, portable notebooks, and servers for running the new electronic recordkeeping protocols. The Consortium is pooling the resources of major end-user corporations to create legally-acceptable systems and applications for R&D intellectual property protection and management. It has started defining practical procedures, protocols, and standards that meet all the major legal and regulatory requirements for open systems that manage electronic records in accurate, trustworthy, reliable ways. The Consortium is building on the work of the Electronic Records Consortium (ERC), the American Intellectual Property Law Association (AIPLA), the U.S. FDA, PTO, the University of Pittsburgh and other recent research projects done by agencies in Europe, Asia, and Australia. "We are focusing heavily on securing intellectual property electronically, in ways that are equal or better than paper systems," adds Dr. Lysakowski. "Consortium Members receive detailed engineering specifications, procedures, benchmarks and statements of best practices, plus supporting documentation for trustworthy and reliable electronic recordkeeping and records management. These deliverables will help large companies to transition successfully to fully electronic recordkeeping systems. What we are doing is generally useful to all major corporations and organizations that want to use electronic records." "The Consortium also increases our efficiency by allowing us to be a part of a single voice which interacts with multiple vendors and regulatory agencies," concludes Archie Campbell of Searle/Monsanto. "Without the Consortium, these issues would be much harder to address." The Consortium has now begun recruiting standard members and vendor members as it moves into the next phase of operations. Companies interested in becoming Consortium Members, or seeking for more information on TeamScience, Inc., should contact: Dr. Rich Lysakowski, Consortium Executive Director, The Collaborative Electronic Notebook Systems Consortium 8 Pheasant Avenue, Sudbury, MA 01776. E-mail: rich@teamscience.com, Tel: 508-443-4771. Fax: 508-440-9798. G.D. Searle, a wholly owned subsidiary of the Monsanto Company, develops, manufactures, and markets prescription pharmaceuticals and other healthcare solutions worldwide. Its mission is to bring to the market innovative, value-added healthcare products that satisfy unmet medical needs. Based in Skokie, Illinois, USA, Searle currently operates administrative offices in 34 countries and manufacturing plants in 12 locations worldwide. TeamScience, Inc. is the leading international firm in scientific software technical and market research, engineering, training, and publishing. With headquarters in Sudbury, Massachusetts, USA, TeamScience focuses on consortia and partnerships to deliver scientific applications of groupware, electronic notebooks and records management systems, document management, LIMS, and instrument interfacing systems and standards. # # # Please pardon any duplicates due to multiple subscriptions or duplication in mailing lists. From D.Turner@sheffield.ac.uk Tue Feb 11 11:22:33 1997 Received: from pp2.shef.ac.uk for D.Turner@sheffield.ac.uk by www.ccl.net (8.8.3/950822.1) id KAA14496; Tue, 11 Feb 1997 10:51:16 -0500 (EST) Received: from sunc.shef.ac.uk by pp2.shef.ac.uk with local SMTP (PP); Tue, 11 Feb 1997 15:17:47 +0000 Received: (from li2dbt@localhost) by sunc.shef.ac.uk (8.7.6/8.7.3) id PAA09630; Tue, 11 Feb 1997 15:16:47 GMT Date: Tue, 11 Feb 1997 15:16:47 GMT From: D Turner Message-Id: <199702111516.PAA09630@sunc.shef.ac.uk> To: chemistry@www.ccl.net Subject: PLS Source Codes Cc: D.Turner@sheffield.ac.uk Hello Does anybody out there know where I can get hold of a standalone PLS program, preferably the source code and preferably written in "C"? I currently use Tripos Sybyl PLS but I need to call a PLS routine many hundreds of times from an external program so loading up Sybyl every time is somewhat impracticable. Thanks in advance for any help. Answers will be summarised in due course. David Turner |=======================================================| | Dr D Turner | | Dept of Information Studies | | Sheffield University | | Sheffield, S1 4DP, UK | | E-mail: D.Turner@sheffield.ac.uk | | Tel.: 01142 222 679 | |=======================================================| From ccl@www.ccl.net Sat Feb 8 15:21:49 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id PAA28855; Sat, 8 Feb 1997 15:12:06 -0500 (EST) Received: from gap.cco.caltech.edu for news@gap.cco.caltech.edu by bedrock.ccl.net (8.8.3/950822.1) id PAA04013; Sat, 8 Feb 1997 15:12:04 -0500 (EST) Received: (from news@localhost) by gap.cco.caltech.edu (8.7.5/8.7.3) id MAA14472; Sat, 8 Feb 1997 12:12:03 -0800 (PST) To: chemistry@www.ccl.net From: gallivan@cco.caltech.edu (Justin P. Gallivan) Subject: Re: CCL:Cation binding to neutral molecules Date: 8 Feb 1997 20:12:01 GMT Organization: California Institute of Technology, Pasadena Message-ID: <5dimmh$e45@gap.cco.caltech.edu> sakul@chem.unipune.ernet.in (Dr. Sudhir Kulkarni) writes: >Dear Sirs: > I am interested in the complexes of cation-neutral molecule. I shall >be grateful to you if you can send me the references of recent works >on 'CATION BINDING' studied experimentally or theoretically. >Thank you very much. You may want to take a look at some of the work by Dougherty and co-workers on the Cation-Pi interaction. Some leading articles are: Cation-Pi Interactions in Chemistry and Biology: A New View of Benzene, Phe, Tyr, and Trp. D.A. Dougherty, Science, (1996), 271, 163-168. Cation-pi Interactions in Simple Aromatics: Electrostatics Provide a Predictive Tool. S. Mecozzi, A. P. West, Jr., D. A. Dougherty, J. Am. Chem. Soc., 1996, 118, 2307-2308. Cation-pi Interactions in Aromatics of Biological and Medicinal Interest. Electrostatic Potential Surfaces as a Useful Qualitative Guide. S. Mecozzi, A. P. West, Jr., and D. A. Dougherty, Proc. Natl. Acad. Sci. (USA) 1996, 93, 10566-10571. A Mechanism for Ion Selectivity in Potassium Channels: Computational Studies of Cation-pi Interactions. R. A. Kumpf, D. A. Dougherty, Science 1993, 261, 1708-1710. For more experimental work, see: http://www.cco.caltech.edu/~dadgrp/ for a full list of publications from the group. -Justin Gallivan -- Justin Gallivan gallivan@cco.caltech.edu ---------------------------------------------------------------------------- "Never express yourself more clearly than you think." -Niels Bohr From ragno@naxos.caspur.it Mon Feb 10 03:22:09 1997 Received: from mail.caspur.it for ragno@naxos.caspur.it by www.ccl.net (8.8.3/950822.1) id CAA05065; Mon, 10 Feb 1997 02:40:04 -0500 (EST) Received: from naxos.caspur.it (naxos.caspur.it [193.204.5.8]) by mail.caspur.it (8.8.4/8.8.4) with ESMTP id IAA17164; Mon, 10 Feb 1997 08:39:59 +0100 Received: from localhost (ragno@localhost) by naxos.caspur.it (8.8.4/8.8.4) with SMTP id IAA15765; Mon, 10 Feb 1997 08:40:02 +0100 (MET) Date: Mon, 10 Feb 1997 08:40:02 +0100 (MET) From: Gianluca Sbardella To: chemistry@www.ccl.net Subject: Mailinglist for organic chemistry? (fwd) Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=ISO-8859-1 Content-Transfer-Encoding: QUOTED-PRINTABLE Dear Netters, I'm forwarding the following message to a few Mailing lists. I apologise for the repetition, but I believe someone will find it useful. Bye, Gianluca Sbardella *************************************************************** * * * Dr. Gianluca Sbardella E-mail: r.ragno@caspur.it * * Dip. Studi Farmaceutici * * Universita' "La Sapienza" Phone: 39-6-49913814 * * P.le A. Moro, 5 Fax: 39-6-491491 * * 00185 Roma * * ITALY * * * * * * "Il destino e' quel che e', non c'e' scampo piu' per me.." * * (Gene Wilder, "Frankenstein Junior") * * * * * *************************************************************** ---------- Forwarded message ---------- Date: Sun, 09 Feb 1997 00:20:00 -0100 From: Ralph Puchta To: r.ragno@caspur.it, Dirk.Kessler@t-online.de, krabbem@rznovser.rz.fh-osnabrueck.de, natural@imap1.asu.edu, david.bostwick@chemistry.gatech.edu Cc: "Matthias Gr=3D?iso-8859-1?Q?=3DE4ter (GWUP)" , puchta@gwup.org?=3D Subject: Mailinglist for organic chemistry? Hello, there were two discussions on the net during the last weeks. a) Is the mailinglist OrgChem still "alive"? b) How can we get a group sci.chem.organic? As both tools should do the same job, why not trying to get a new mailinglist that is easier and faster as creating a newsgroup. After talking to the GWUP=B4s chairman, I got the permission that a free unmoderated mailing list for orcanic chemistry may be created at the GWUP=B4s server, if there is enough interest. How could we start? Please, if you are interested in this mailing list write an e-mail to me. puchta@gwup.org The GWUP=B4s sysop will add your address. What idees do you have? Please let me know your wishes, it will be OUR mailinglist. - I think the language should be English, or would German be possible? - What name should it get? oc@gwup.org OrgChem@gwup.org Org.Chem@gwup.org organic@gwup.org - Should we restrict the subjects to synthetic questions? I would prefer no. - ??? Please share this information with your friends, perhaps they are=20 interested, too. If this list will work, or not, it depends on us. :-) I am shure you wonder, who the GWUP is. The GWUP is the German sceptical society, for more informations please try http://www.gwup.org. Many greetings from Bavaria Ralph Puchta (Puchta@GWUP.org) "I know that I will never be politically correct. I don't give a damm about my lack of etiquette." Cascade: http://www.mi.uni-erlangen.de/~dosche/casihp.htm GWUP: http://www.gwup.org NAA: http://www.naa.net From ccl@www.ccl.net Mon Feb 10 10:22:13 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id JAA11663; Mon, 10 Feb 1997 09:23:36 -0500 (EST) Received: from ms532u02.u-3mrs.fr for sophie@ms532u02.u-3mrs.fr by bedrock.ccl.net (8.8.3/950822.1) id JAA29611; Mon, 10 Feb 1997 09:23:30 -0500 (EST) From: Received: by ms532u02.u-3mrs.fr (AIX 3.2/UCB 5.64/4.03) id AA18254; Mon, 10 Feb 1997 15:25:23 +0100 Message-Id: <9702101425.AA18254@ms532u02.u-3mrs.fr> Subject: Meeting annoucement in Catalysis Modelling To: chemistry@ccl.net Date: Mon, 10 Feb 1997 15:25:22 +0100 (NFT) Hello, I forward the subscription of a meeting which is organised in Marseille, France Note that the conferences will be in French :) Hope many of you will understand :) Cordially Philippe Camelio Lab. de Stereochimie Marseille, France _________________________________________________ 2eme JOURNEE DE CHIMIE NUMERIQUE de Marseille - Saint-Jerome "Etudes Theoriques des Processus Catalytiques: Methodologies et Validations Experimentales" 2 Avril 1997 Faculte des Sciences de Saint-Jerome Universite d'Aix-Marseille _________________________________________________ Organisateurs: Frederic FOTIADU, Veronique LAZZERI, Michel RAJZMANN Groupe de Chimie Numerique du Complexe de Calcul de Saint-Jerome Sylvain CLEMENDOT Centre de Recherche TOTAL-Harfleur La modelisation moleculaire intervient desormais a part entiere dans la Recherche fondamentale autant qu'appliquee. Un des domaines les plus demandeurs de telles approches theoriques est sans doute l'etude de reactions chimiques dans lesquelles intervient un catalyseur, que ce soit en phase homogene ou heterogene. Devant les attentes des chercheurs en matiere d'interpretation theorique de leurs resultats experimentaux, et compte-tenu du grand nombre d'approches possibles - allant des calculs ab-initio a la mecanique moleculaire - nous nous proposons de faire le point sur ces activites en plein essor. L'accent sera mis, lors de la Journee Thematique du 2 avril 1997, sur les elements de validation de la simulation numerique par l'experience. Cette journee a pour objectif de reunir differents intervenants francophones, industriels et academiques, travaillant dans le domaine de la catalyse homogene et heterogene afin qu'ils puissent confronter leur savoir-faire et leurs approches methodologiques. Des exposes de synthese d'environ 30 minutes des conferenciers invites seront suivis de discussion ouvertes permettant de faire ressortir les principaux problemes rencontres par chacun lors du choix de la methode de calcul et de sa mise en oeuvre, ou lors de la confrontation des resultats theoriques avec ceux de l'experience, ainsi que les resultats prometteurs obtenus. Enfin, le dialogue que nous esperons etablir entre "Theoriciens et experimentateurs" devrait permettre de donner quelques orientations de developpements methodologiques incontournables pour faire de la simulation numerique un outil aussi performant que les moyens analytiques les plus modernes. Cette Journee Thematique de Chimie Numerique etant organisee sous forme d'un groupe de travail, le nombre de participants est limite a une cinquantaine de personnes. PROGRAMME DES CONFERENCES "Hydrodesulfuration par les sulfures des metaux de transition: apports recents de la modelisation." Herve Toulhoat (IFP). "Simulation numerique des proprietes de fluides adsorbes dans des solides poreux. Comparaison avec l'experience." Alain Fuchs (Universite d'Orsay). "Modelisation des proprietes physico-chimiques des zeolithes par mecanique quantique (reactivite, affinite protonique, RMN...)." Annick Goursot (Universite de Montpellier). "Modelisation des proprietes de diffusion dans les zeolithes." Daniel Vercauteren (Universite de Namur, Belgique). "Complementarite entre simulation et caracterisation physico-chimique." Eric Wimmer (MSI). "Etude Theorique de l'hydrogenation de CO2 en acide formique catalysee par des complexes de Rhodium." Alain Dedieu (Universite de Strasbourg). "Etude de la reaction de cycloaddition (2+2) catalysee par un acide de Lewis." Jean-Marc Pons, Michel Rajzmann (Universite d'Aix-Marseille). MODALITES PRATIQUES Elles seront fournies dans la deuxieme circulaire. Vous trouverez ci joint le bulletin d'inscription: _______________________________________________ Bulletin d' inscription "Etudes Theoriques des Processus Catalytiques: Methodologies et Validations Experimentales" 2 Avril 1997 Faculte des Sciences de Saint-Jerome Universite d'Aix-Marseille _______________________________________________ INSCRIPTION : Les frais d'inscription sont de: - 500F pour les chercheurs academiques, - 1000F pour les industriels. Ils doivent ETRE regles a l'ORDRE DE L'A.D.P.C.M. (Association pour le Developpement de la Physico-Chimie et de la Modelisation) Par cheque bancaire ou postal libelle a l'ordre de : A.D.P.C.M. expedie a l'adresse suivante avec votre bulletin d'inscription A.D.P.C.M. Michel RAJZMANN AM3, case 561 Faculte des Sciences de Saint-Jerome, Av. Escadrille Normandie-Niemen 13397 MARSEILLE cedex 20 UN RECU VOUS SERA RETOURNE DES RECEPTION DE VOTRE REGLEMENT Tel.: 04 91 28 80 05 / FAX : 04 91 58 19 77 ------------------------ Bulletin d'inscription a retourner accompagne de votre reglement a l'adresse indiquee ci-dessus IMPERATIVEMENT avant le 22 MARS 1997 Nom : Mr / Mme / Mlle ........................................................................ ...... Prenom : ............................................................... PATICIPERA A LA 2eme JOURNEE DE CHIMIE NUMERIQUE Organisme : ........................................................................ ........................................................................ ........................................................................ Adresse : ........................................................................ ........................................................................ Tel. : FAX : e-mail : ------------------------------------------ Michel RAJZMANN AM3, case 561 Faculte des Sciences de Saint-Jerome, Av. Escadrille Normandie-Niemen 13397 MARSEILLE cedex 20 Tel. 04 91 28 80 05 Fax 04 91 58 19 77 Email lcimmr @ vmesa12.u-3mrs.fr ------------------------------------------ From school@kate.fisato.uv.es Mon Feb 10 10:22:22 1997 Received: from kate.fisato.uv.es for school@kate.fisato.uv.es by www.ccl.net (8.8.3/950822.1) id KAA22574; Mon, 10 Feb 1997 10:18:52 -0500 (EST) Message-Id: <199702101518.KAA22574@www.ccl.net> Received: by kate.fisato.uv.es (1.39.111.2/16.2) id AA221647109; Mon, 10 Feb 1997 15:05:09 GMT From: QMBT School Subject: 97.09.08 Euro Sch. Microscopic Many-Body Theory & Appl To: chemistry@www.ccl.net Date: Mon, 10 Feb 1997 15:05:09 WET (Note: converted from LaTeX to text by Jan Labanowski) EUROPEAN SUMMER SCHOOL ON MICROSCOPIC QUANTUM MANY-BODY THEORIES AND THEIR APPLICATIONS Valencia (Spain), 8-19 September 1997 Organizing Committee: J. Navarro (Valencia, Spain), and A. Polls (Barcelona, Spain). Advisory Committee: J. Arponen (Helsinki, Finland), R.F. Bishop (Manch- ester, UK), J.W. Clark (St. Louis, USA), S. Fantoni (Tri- este, Italy), P. Fulde (Stuttgart, Germany), R. Guardiola (Valencia, Spain), A. Kallio (Oulu, Finland), E. Krotscheck (Linz, Austria), C. Lhuillier (Paris, France), I. Lindgren (G"oteborg, Sweden), E. Mavrommatis (Athens, Greece), V.R. Pandharipande (Urbana, USA), J. da Providencia (Coim- bra, Portugal), M.L. Ristig (K"oln, Germany) S. Rosati (Pisa, Italy). Sponsored by: Commission of the European Community (TMR Pro- gram). Universidad Internacional Menendez Pelayo en Va- lencia. Institucio Valenciana d'Estudis i Investigacio. IFIC (Centro Mixto CSIC Universidad de Valencia). Universidad de Valencia. 1 GENERAL INFORMATION Nowadays Quantum Many-Body Theory (QMBT) has be- come an essential tool for all physicists. By its very nature the field is interdisciplinary, and its aims are of paramount importance in almost all areas of modern physical science and materials research. Simply stated, they are to under- stand and predict the emergent properties of macroscopic matter of all kinds, which have their underlying origins in the fundamental interactions between, and the quantum- mechanical nature of, the elementary constituents at the most microscopic level relevant to the energy range under consideration. The rapid evolution of the different formulations of QMBT over the last decade, together with a serious lack of reference books on the most recent developments, has provided the clear rationale defining the main objectives of the proposed Summer School. Thus we intend to provide both a general overview of QMB problems and modern theories available to understand them at the fully microscopic level, and some selected in-depth applications to physical systems of current intense worldwide interest. The motivation for and the logistical structure of this Summer School have emerged naturally from the European Research Network in Microscopic Quantum Many-Body The- ory: Applications to Traditional and Novel Forms of Matter, which is presently being funded by the EC within the frame- work of the Human Capital and Mobility Programme. The Advisory Committee has been chosen to provide a broad cross-section of important groups working in the fields cov- ered by the School. We therefore expect that the School will be widely advertised, that the community will welcome its organisational arrangements, and that its success will be guaranteed. The School is addressed to pre-doctoral and recent post- doctoral researchers (typically all under 35 years in age). The number of assistents is limited to a maximum of 60 students. In the eventual selection process, preference will be given to those applicants resorting from target groups as established by the European Commission directives. The cost per participant (double room accomodation with full board in a centric 3* Hotel) will be approximately 100,000 Pta, plus a registration fee of 25,000 Pta. The or- ganizers can provide some support from the Commission of the European Communities (Training and Mobility of Re- searchers Programme) to participants from a Member State of the Community or from an Associated State. This sup- port covers travel and/or hotel and boarding expenses. 2 PROGRAMME The selected main topics for this School are: The Coupled Cluster Method, Correlated Basis Function Theory and Monte Carlo Methods. These particular topics have been chosen since they are widely recognized to be among the available formulations of QMBT providing powerful tech- niques, widely applicable and numerically accurate at the present attainable levels of implementation. Furthermore, the future evolution of the field depends to a large measure on the possibility to establish links between these different methods, and especially to devise hybrid procedures that can build even further upon the huge strengths and already great advantages of each theory. One of the main objectives of the School will be to present the topics in such a way that the participants are motivated to imagine and discuss with the experts the future developments and applications of the field. LECTURERS AND TOPICS o R.F. Bishop (Manchester, UK): The Coupled Cluster Method (12h). o J. Boronat (Barcelona, Spain): Diffusion Monte Carlo for excited states of liquid Helium (2h) o A. Fabrocini (Pisa, Italy): Some applications of cor- related basis functions theory in finite and infinite nu- clear systems (2h) o S. Fantoni (Trieste, Italy): Fermi Hypernetted Chain and Correlated Basis Function Theories for homoge- neous Fermi liquids (10h) o R. Guardiola (Valencia, Spain): Monte Carlo Methods (12h) o U. Kaldor (Tel Aviv): Application of Coupled Cluster Methods to atoms and molecules (2h) o E. Krotscheck (Linz, Austria): Variational studies in inhomogeneous systems (3h), Variational calculations at finite temperature (3h) o D. Mukherjee (Calcutta, India): Non-perturbative Clus- ter Cumulant formalisms for finite temperature sys- tems (2h) o S.C. Pieper (Argonne, USA): Monte Carlo calculations of nuclei (2h) o J.P. Toennies (Gottingen, Germany): Recent and fu- ture experiments on Helium clusters (2h) DEADLINE FOR SUBMISSION OF APPLICATIONS: MARCH 30th 1997 Electronic Application at http://www.uv.es/qmbt EUROPEAN SUMMER SCHOOL ON MICROSCOPIC QUANTUM MANY-BODY THEORIES AND THEIR APPLICATIONS Valencia (Spain), 8-19 September 1997 APPLICATION FORM Name and Surname Mr./Mrs./Ms. __________________ Age __________________ Nationality __________________ Affiliation ____________________________________________ ______________________________________________________ Mailing Address ______________________________________ ______________________________________________________ ______________________________________________________ City ________ Postal Code ________ Country ________ Telephone ________________ Telefax ________________ E-mail ______________________________________________ Graduation date: ____________ University: ____________ PhD Graduation date: ________ University: ________ Please, attach a brief Curriculum Vitae since graduation, including a list of your scientific publications. Pre-doctoral students should also send a recommendation letter from their Supervisor or Department Head. The organizers can provide some support from EU (Training and Mobility Researchers Program), to cover travel and/or hotel and boarding expenses for participants coming from EU countries. The following items are to be answered only by citizens from a member or associated state of the Euro- pean Union. o Do you wish to apply for hotel and boarding support?. Yes ______ No ________ o Do you wish to apply for travel support?. Yes ______ No ________ Estimated costs of travel from your Institution City to Valencia (using most economical air or second class train fare) ______________________ (in Pta or ECU) Date __________________ Signature __________________ PLEASE RETURN NOT LATER THAN MARCH 30th 1997 to: J. Navarro E-mail : navarroj@uv.es IFIC http://www.uv.es/qmbt Facultad de Fisica Telefax : + 34 6 386 4583 Avda. Dr. Moliner, 50 Telephone : +34 6 386 4578 E-46.100 Burjassot (Valencia) From D.Winkler@chem.csiro.au Mon Feb 10 22:22:19 1997 Received: from bedrock.ccl.net for ccl@www.ccl.net by www.ccl.net (8.8.3/950822.1) id WAA09261; Mon, 10 Feb 1997 22:08:19 -0500 (EST) Received: from auric.chem.csiro.au for D.Winkler@chem.csiro.au by bedrock.ccl.net (8.8.3/950822.1) id WAA17563; Mon, 10 Feb 1997 22:08:04 -0500 (EST) Received: from [138.194.40.204] (mac-40204.chem.csiro.au) by auric.chem.csiro.au with SMTP id AA00366 (5.67b/IDA-1.5 for chemistry@ccl.net); Tue, 11 Feb 1997 14:02:36 +1100 Date: Tue, 11 Feb 1997 14:02:36 +1100 X-Sender: win097@auric.chem.csiro.au Message-Id: From: "Dr. Dave Winkler" To: chemistry@www.ccl.net Subject: Molecular multipole moments Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Australian Science - Australia's Future Does anyone know of any software (Unix or Mac preferably), which allows calculation of molecular multipole moments? I think the Oxford Molecular software does but I'm interested in any other. Cheers, Dave Dr. David A. Winkler Voice: 61-3-9542-2477 Principal Research Scientist Fax: 61-3-9543-8160 CSIRO Division of Chemicals and Polymers http://www.csiro.au Private Bag 10,Clayton South MDC, http://www.wark.csiro.au Clayton 3169, Australia From young@jschem.korea.ac.kr Tue Feb 11 00:22:21 1997 Received: from jschem.korea.ac.kr for young@jschem.korea.ac.kr by www.ccl.net (8.8.3/950822.1) id XAA09826; Mon, 10 Feb 1997 23:24:47 -0500 (EST) Received: from lead.korea.ac.kr (lead.korea.ac.kr [163.152.39.243]) by jschem.korea.ac.kr (8.8.3/8.7.3) with SMTP id NAA09156 for ; Tue, 11 Feb 1997 13:28:08 GMT Message-ID: <32FFF49B.1AF6@jschem.korea.ac.kr> Date: Tue, 11 Feb 1997 13:25:00 +0900 From: HyunSoo Kim X-Mailer: Mozilla 3.0Gold (Win95; I) MIME-Version: 1.0 To: chemistry@www.ccl.net Subject: How can I buy ZINDO-SOS? Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit I wanna get ZINDO version for Sum-Over-States(SOS) calculations of hyperpolarizabilities. How can I buy ZINDO-SOS? I've heard about ZINDO, which can produce UV/VIS spectrum. But I hope to get ZINDO which can also calculate hyperpolarizabilities through SOS method. Thanks for advance. Korea University Department of Chemistry Physical Chemistry Lab HyunSoo Kim From toukie@zui.unizh.ch Tue Feb 11 05:22:23 1997 Received: from zzmkgtw.zzmk.unizh.ch for toukie@zui.unizh.ch by www.ccl.net (8.8.3/950822.1) id FAA12334; Tue, 11 Feb 1997 05:10:35 -0500 (EST) Received: by zzmkgtw.zzmk.unizh.ch; (5.65v3.2/1.3/10May95) id AA08766; Wed, 12 Feb 1997 11:15:50 +0100 Message-Id: <1.5.4.32.19970211101200.0066d2c4@zui.unizh.ch> X-Sender: toukie@zui.unizh.ch (Unverified) X-Mailer: Windows Eudora Light Version 1.5.4 (32) Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Tue, 11 Feb 1997 11:12:00 +0100 To: chemistry@www.ccl.net From: "Hr. Dr. S. Shapiro" Subject: Seeking gas-phase heat of formation values Dear Colleagues; I am seeking experimental gas-phase heat of formation values for the following compounds: o-trifluoromethyltoluene o-(methylthio)toluene o-isopropoxytoluene o-phenoxytoluene o-ethyltoluene o-n-propyltoluene o-n-butyltoluene o-isopropyltoluene o-cyanotoluene I have been unable to find these values either in reference books or from http://webbook.nist.gov/chemistry/. If anyone out there has experimental values for any of the above compounds, kindly send me the values and indicate the reference from which they were obtained (or if it is unpublished data from your own laboratory). Thanks in advance to all responders. Sincerely, S. Shapiro toukie@zui.unizh.ch From MANICCK@ALPHA.UNISA.AC.ZA Tue Feb 11 13:22:38 1997 Received: from risc1.unisa.ac.za for MANICCK@ALPHA.UNISA.AC.ZA by www.ccl.net (8.8.3/950822.1) id MAA19039; Tue, 11 Feb 1997 12:30:32 -0500 (EST) Received: from alpha.unisa.ac.za by risc1.unisa.ac.za (AIX 4.1/UCB 5.64/4.03) id AA18746; Tue, 11 Feb 1997 19:28:49 +0200 Received: from UTIL-Message_Server by ALPHA.UNISA.AC.ZA with Novell_GroupWise; Tue, 11 Feb 1997 19:32:17 +0200 Message-Id: X-Mailer: Novell GroupWise 4.1 Date: Tue, 11 Feb 1997 19:31:44 +0200 From: CK Manickum To: chemistry@www.ccl.net Subject: Uranium Basis Set For G92/windows Dear Netters, I am trying to optimize some Uranium type complexes, using the G92/windows version, to no avail, Are there built in basis sets for Uranium? Many Thanks From CAVALLO@CHEMNA.DICHI.UNINA.IT Tue Feb 11 13:52:47 1997 Received: from CHEMNA.DICHI.UNINA.IT for CAVALLO@CHEMNA.DICHI.UNINA.IT by www.ccl.net (8.8.3/950822.1) id MAA19311; Tue, 11 Feb 1997 12:52:13 -0500 (EST) From: Received: from CHEMNA.DICHI.UNINA.IT by CHEMNA.DICHI.UNINA.IT (PMDF V5.0-6 #3559) id <01IFAT98U72O0003BT@CHEMNA.DICHI.UNINA.IT> for chemistry@www.ccl.net; Tue, 11 Feb 1997 18:53:24 +0100 (CET) Date: Tue, 11 Feb 1997 18:52:31 +0100 (CET) Subject: solvent accessible surface To: chemistry@www.ccl.net Message-id: <01IFATB8UKP00003BT@CHEMNA.DICHI.UNINA.IT> MIME-version: 1.0 Content-type: TEXT/PLAIN; CHARSET=US-ASCII Content-transfer-encoding: 7BIT dear netters, I am looking for a program or routine to compute the EXACT solvent accessible surface area of molecules. Any help is appreciated. Thanx Luigi -------------------------------------------------------------------------------- | Dr. Luigi Cavallo | | Department Of Chemistry Fax : ++39-81-5527771 | | University Of Naples Ph : ++39-81-5476535 | | Via Mezzocannone 4 Email : cavallo@chemna.dichi.unina.it | | I-80134 Naples, ITALY | -------------------------------------------------------------------------------- From soperpd@nylon.es.dupont.com Tue Feb 11 15:22:31 1997 Received: from gatekeeper.es.dupont.com for soperpd@nylon.es.dupont.com by www.ccl.net (8.8.3/950822.1) id OAA20681; Tue, 11 Feb 1997 14:35:18 -0500 (EST) Received: by gatekeeper.es.dupont.com; id OAA27035; Tue, 11 Feb 1997 14:34:14 -0500 Received: by esds01.es.dupont.com; id AA14333; Tue, 11 Feb 97 14:34:13 -0500 Received: (from soperpd@localhost) by nylon.es.dupont.com (950413.SGI.8.6.12/950213.SGI.AUTOCF) id OAA29132; Tue, 11 Feb 1997 14:34:33 -0500 Date: Tue, 11 Feb 1997 14:34:33 -0500 Message-Id: <199702111934.OAA29132@nylon.es.dupont.com> To: chemistry@www.ccl.net Subject: CCL: Program for Transitions -> Spectrum From: soperpd@esvax.dnet.dupont.com Reply-To: soperpd@esvax.dnet.dupont.com We have uploaded a program to the CCL sofware archives: spectrum.c This program takes a set of transition frequencies and intensities and produces a data set suitable for plotting. By choosing a reasonable value of HWHM you can create a realistic-looking spectrum. Gaussian, Lorentzian, and delta function lineshapes are supported, as is output in wavenumbers or nanometers (for plotting UV/visible spectra). For a list of all the options see the README file. spectrum.c and its README file are available via anonymous FTP from ftp://ftp.ccl.net/pub/chemistry/software/SOURCES/C/IR-spectrum/ README spectrum.c If you have any questions about the program, please contact me at the address below. - Paul Soper ----------------------------------------------------------------- Paul Soper All the usual disclaimers apply DuPont Central Research soperpd@esvax.dnet.dupont.com P.O. Box 80328 Tel (302)-695-1757 Wilmington, DE 19880-0328 FAX (302)-695-2112 ----------------------------------------------------------------- From dimitris@3dp.com Tue Feb 11 17:22:32 1997 Received: from boris.3dp.com for dimitris@3dp.com by www.ccl.net (8.8.3/950822.1) id RAA21932; Tue, 11 Feb 1997 17:22:16 -0500 (EST) Received: from europa.3dp.com by boris.3dp.com via SMTP (931110.SGI/930416.SGI) for chemistry@www.ccl.net id AA26497; Tue, 11 Feb 97 17:28:08 -0500 Received: by europa.3dp.com (950413.SGI.8.6.12) id RAA16206; Tue, 11 Feb 1997 17:22:05 -0500 From: "Dimitris Agrafiotis" Message-Id: <9702111722.ZM16204@europa.3dp.com> Date: Tue, 11 Feb 1997 17:22:04 -0500 X-Mailer: Z-Mail (3.2.3 08feb96 MediaMail) To: chemistry@www.ccl.net Subject: perception algorithms for aromaticity/tautomerism Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii We are trying to find some good algorithms for perceiving aromaticity, tautomerism and stereochemistry (RS, cis/trans) from a connection table, and algorithms for canonicalizing molecular graphs. Your help would be greatly appreciated. We are NOT interested in software whose underlying algorithm is undisclosed or proprietary. FREE code, on the other hand, is a different story :-> Thanks, -- Dimitris K. Agrafiotis, PhD | E-mail: dimitris@3dp.com 3-Dimensional Pharmaceuticals, Inc. | Tel: (610) 458-6045 665 Stockton Drive, Suite 104 | Fax: (610) 458-8249 Exton, PA 19341 From brian@bert.chem.wsu.edu Tue Feb 11 18:22:33 1997 Received: from pegasus.it.wsu.edu for brian@bert.chem.wsu.edu by www.ccl.net (8.8.3/950822.1) id SAA22494; Tue, 11 Feb 1997 18:22:02 -0500 (EST) Received: from bert.chem.wsu.edu (bert.chem.wsu.edu [134.121.43.22]) by pegasus.it.wsu.edu (8.8.5/8.8.5) with SMTP id PAA00991 for ; Tue, 11 Feb 1997 15:22:02 -0800 (PST) Received: by bert.chem.wsu.edu (AIX 3.2/UCB 5.64/4.03) id AA18526; Tue, 11 Feb 1997 15:22:34 -0800 From: brian@bert.chem.wsu.edu (Brian W. Beck) Message-Id: <9702112322.AA18526@bert.chem.wsu.edu> Subject: Reduction Energies To: CHEMISTRY@www.ccl.net (Computational Chemistry List) Date: Tue, 11 Feb 1997 15:22:34 -0800 (PST) X-Mailer: ELM [version 2.4 PL24] Mime-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Can anyone point me to references where people have calculated reduction energies a series of tetrahedral complexes of Fe,Co,Ni,Cu,Zn ? I'm aware of a number of papers involving calculation of properties of tetrahedral complexes of a series of metals, but most involve a single oxidation state. I will of course summarize. -Brian -- ============================================================================= | .---------.| Brian W. Beck | E-mail Addresses: | |/\ | || Biochem/Biophysics | brian@bert.chem.wsu.edu | || \\ WSU || Washington St. Univ| brian_beck@wsu.edu | |\ - *|| 639 Fulmer | URL http://elmo.chem.wsu.edu/~brian | | | || Pullman, WA, USA | VOICE (509) 335-4083 | | \___________|| 99164-4660 | FAX (509) 335-9688 | ============================================================================= From raman@bioc01.uthscsa.edu Tue Feb 11 18:42:25 1997 Received: from elzip.uthscsa.edu for raman@bioc01.uthscsa.edu by www.ccl.net (8.8.3/950822.1) id RAA22061; Tue, 11 Feb 1997 17:34:18 -0500 (EST) Received: from bioc01.uthscsa.edu by uthscsa.edu (PMDF V5.0-5 #13300) id <01IFAOHVNWHS006NDJ@uthscsa.edu>; Tue, 11 Feb 1997 16:35:12 -0600 (CST) Received: from bioc01.uthscsa.edu by uthscsa.edu (PMDF V5.0-5 #13300) id <01IFAOHF1DFU00691O@uthscsa.edu>; Tue, 11 Feb 1997 16:34:51 -0600 (CST) Received: by bioc01.uthscsa.edu (4.1/SMI-4.1) id AA01145; Tue, 11 Feb 1997 16:36:44 -0600 (CST) Date: Tue, 11 Feb 1997 16:36:44 -0600 (CST) From: raman@bioc01.uthscsa.edu (C.S.RAMAN) Subject: Re: CCL:solvent accessible surface In-reply-to: <01IFATB8UKP00003BT@CHEMNA.DICHI.UNINA.IT> from <"CAVALLO@CHEMNA.DICHI.UNINA.IT"@Feb> To: CAVALLO@CHEMNA.DICHI.UNINA.IT Cc: chemistry@www.ccl.net Message-id: <9702112236.AA01145@bioc01.uthscsa.edu> X-Mailer: ELM [version 2.4 PL3] Content-type: text Content-transfer-encoding: 7BIT Luigi: > I am looking for a program or routine to compute the EXACT solvent accessible > surface area of molecules. For small molecules (and large ones as well) try GEPOL available via QCPE. If you are interested in proteins then ACCESS is available free-of-charge from Yale U (fleming@csb.yale.edu). The Molecular Surface Package (MSP) also does a wonderful job of this in addition to other calculations like estimataing cavities etc., (connolly@best.com). There are others who provide programs as well: Simon Brocklehurst (NAOMI/naccess) and Frank Eisenhaber (eisenhaber@embl-heidelberg.de). Cheers -raman ______________________________________________________________________ C.S.Raman Tel: (210) 614-0839 Dept. of Biochemistry Fax: (210) 567-2490 University of Texas email:raman@bioc01.uthscsa.edu Health Science Center 7703 Floyd Curl Drive San Antonio, TX, 78284-7760 U.S.A. ---------------------------------------------------------------------- The real problem in speech is not precise language. The problem is clear language. --Richard Feynman ______________________________________________________________________ From bruno@antas.agraria.uniss.it Tue Feb 11 19:16:34 1997 Received: from ssmain.uniss.it for bruno@antas.agraria.uniss.it by www.ccl.net (8.8.3/950822.1) id RAA22053; Tue, 11 Feb 1997 17:33:26 -0500 (EST) Received: from user1 (dial2.uniss.it) by ssmain.uniss.it with SMTP (1.39.111.2/16.2) id AA243470439; Tue, 11 Feb 1997 23:33:59 +0100 Message-Id: <3300F401.7354@antas.agraria.uniss.it> Date: Tue, 11 Feb 1997 23:34:42 +0100 From: bruno Organization: University of Sassari X-Mailer: Mozilla 3.0Gold (Win95; I) Mime-Version: 1.0 To: CAVALLO@CHEMNA.DICHI.UNINA.IT Cc: chemistry@www.ccl.net Subject: Re: CCL:solvent accessible surface References: <01IFATB8UKP00003BT@CHEMNA.DICHI.UNINA.IT> Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit CAVALLO@CHEMNA.DICHI.UNINA.IT wrote: > > dear netters, > > I am looking for a program or routine to compute the EXACT solvent accessible > surface area of molecules. > > Any help is appreciated. > > Thanx > > Luigi > > -------------------------------------------------------------------------------- > | Dr. Luigi Cavallo | > | Department Of Chemistry Fax : ++39-81-5527771 | > | University Of Naples Ph : ++39-81-5476535 | > | Via Mezzocannone 4 Email : cavallo@chemna.dichi.unina.it | > | I-80134 Naples, ITALY | > -------------------------------------------------------------------------------- > > -------This is added Automatically by the Software-------- > -- Original Sender Envelope Address: CAVALLO@CHEMNA.DICHI.UNINA.IT > -- Original Sender From: Address: CAVALLO@CHEMNA.DICHI.UNINA.IT > 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 Try Naccess v2.0 - Atomic solvent accessible areas Written by Simon Hubbard, at this URL: http://www.biochem.ucl.ac.uk/~roman/naccess/naccess.html Hope it helps Bruno -- Dr Bruno Manunza DISAABA - Environmental Sciences Dept. V.le ITALIA 39 07100 SASSARI, ITALY phone 39 79 229215 fax 39 79 229276 e-mail: bruno@antas.agraria.uniss.it e-mail: bruno@tharros.dipchim.uniss.it e-mail: gx6bot81@cray.cineca.it