From jrg@chem.duke.edu Tue Jul 23 11:15:54 1996 Received: from chem.duke.edu for jrg@chem.duke.edu by www.ccl.net (8.7.5/950822.1) id KAA21552; Tue, 23 Jul 1996 10:25:12 -0400 (EDT) Received: from pauling.chem.duke.edu (pauling.chem.duke.edu [152.3.169.110]) by chem.duke.edu (8.7.4/Duke-1.1) with ESMTP id KAA09240; Tue, 23 Jul 1996 10:23:35 -0400 (EDT) Received: (jrg@localhost) by pauling.chem.duke.edu (8.7.4/Duke-1.1) id KAA20498; Tue, 23 Jul 1996 10:23:34 -0400 (EDT) Date: Tue, 23 Jul 1996 10:23:31 -0400 (EDT) From: Juvencio Robles X-Sender: jrg@pauling To: "'Computational Chemistry'" cc: robles juvencio , cancun 1997 organizers -- pruitt chris , garritz andoni , eubanks dwaine , juaristi eusebio , duke yang weitao , cancun 1997 speakers -- alvarado-swaisgood aileen , bader richard , "biosym (julie)" , gazquez joseluis , cisneros gerardo , parr robert unc , sosa plinio , "spartan (carmen y Hehre)" , uncch tropsha alex , uami vela alberto , Scott Zimmermann , bartolotti lee 1 Subject: final program for CANCUN 97 symposium on Comp chem --> education Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL'ers Here is the final program and description of the Symposium 544: "New Trends in Atomic and Molecular Structure Teaching" which is to be held during the Fifth Chemical Congress of North America We hope many of you would be interested to attend and to send contributions. > ************************************** > > Fifth Chemical Congress of North America. > > Cancun, MEXICO. (November 11-15, 1997) > > Symposium 544: "New Trends in Atomic and Molecular Structure Teaching" > > Organizers: Juvencio Robles (University of Guanajuato) and Weitao > Yang (Duke University). > > ************************************** > > Description and Justification: > > Visualization of atomic and molecular structures, along with > associated structure-reactivity relationships and the microscopic para- > meters that describe them are important topics of modern research, but > could be incorporated to some extent in both undergraduate and graduate > chemistry curricula. Recent developments in theory, hardware and > molecular modelling software enable students to acquire clearer understan- > ding of relationships between conformation, structure, energetics, and > many other aspects of modern chemistry education. > This symposium attempts to make a bridge between important recent > research developments in this field and potential opportunities to > improve teaching of some difficult subject areas in chemistry. > > SCOPE: > > The scope of this symposium will cover these areas: > > 1) Computational Chemistry and related software/hardware for atomic > and molecular structure education. > > 2) New theoretical concepts that provide insight in the teaching of > this field. This includes quantum chemistry and Density functional theory > related concepts (such as electronegativities, HSAB principle, hardness, > fukui functions, action principle), molecular electrostatic > potentials, etc. > > 3) Models and analogies useful to teach difficult concepts in this field. > > > CONFIRMED SPEAKERS AND THEIR TENTATIVE TOPICS > > The following speakers, from the three countries, have accepted our > invitation to participate at this symposium > > > USA: > > 1) Scott Zimmermann (Brigham Young University) "Molecular modelling in > Biochemistry". > > 2) Alex Tropsha (UNC-Chapel Hill) "Integration of formal training and > research in molecular modelling curriculum". > > 3) Warren Hehre (Wavefunction, Inc.) "Practical electronic structure > methods". > > 4) Chengteh Lee (Cray Research) "Molecular design of water structure". > > 5) Aileen Alvarado-Swaisgood (Biosym/MSI) "Recent successes in the > integration of computational chemistry software into the curriculum > of academic institutions worldwide". 6) Lee Bartolotti (North Carolina Super Computing Center) "Density-Functional Theory: A Tool for Researchers and Educators." > MEXICO: > 7) J.L. Gazquez (Univ. Autonoma Metropolitana) "Hard and Soft Acids > and Bases". > > 8) Alberto Vela (Univ. Autonoma Metropolitana) "Symbolic Mathematics in > the quantum chemistry classroom: The UAM-I experience". > > 9) Plinio Sosa (Univ. Nac. Autonoma de Mexico) "Atomic and Molecular > structure teaching at the high school level". > > 10) Gerardo Cisneros (Cray Research de Mexico) "Symmetry eigenfunction > tools for research and training". > > > CANADA: > > 11) Richard Bader (McMaster University) "Relating chemistry to > quantum mechanics using the electron and current densities and the > action principle". > > ******************************************* > > Sessions chairmen: > > 1) Robert G. Parr (University of North Carolina -Chapel Hill) > 2) Weitao Yang (Duke Uiversity) > 3) Juvencio Robles (University of Guanajuato). > Temporary address until July 31,1996: ---------------------------------------------------------------- Juvencio Robles TEL: (919)660-1529 Visiting Professor FAX: (919)660-1605 Department of Chemistry EMAIL: jrg@chem.duke.edu Duke University Box 90346 Durham, North Carolina 27708-0346 USA ---------------------------------------------------------------- Permanent address: **************************************************************** Dr. Juvencio Robles |e-mail: roblesj@quijote.ugto.mx Profesor de Quimica | Facultad de Quimica, | Universidad de Guanajuato, |phone: +(52-473) 26885 Noria Alta s/n | Guanajuato, Gto. 36050 |fax: +(52-473) 24250 MEXICO. | **************************************************************** From owner-chemistry@ccl.net Tue Jul 23 16:15:58 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.7.5/950822.1) id PAA23382; Tue, 23 Jul 1996 15:42:43 -0400 (EDT) Received: from theory.tc.cornell.edu for jeanne@tc.cornell.edu by bedrock.ccl.net (8.7.5/950822.1) id PAA10282; Tue, 23 Jul 1996 15:42:31 -0400 (EDT) Received: from [128.84.181.75] (JEANNE.TC.CORNELL.EDU [128.84.181.75]) by theory.tc.cornell.edu (8.6.9/8.6.6) with SMTP id PAA65581; Tue, 23 Jul 1996 15:31:03 -0400 Date: Tue, 23 Jul 1996 15:31:03 -0400 Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" To: (Recipient list suppressed) From: jeanne@TC.Cornell.EDU (Jeanne C. Butler) Subject: Experiences in System Administration of the IBM RS/6000 SP Cornell Theory Center Workshop Experiences in System Adminstration of the IBM RS/6000 SP Thursday, October 10 - Friday, October 11, 1996 Cornell Theory Center Cornell University Ithaca, NY Registration deadline: Friday, September 6, 1996 ------------- OVERVIEW ------------- The Cornell Theory Center (CTC), a nationally funded high performance computing center, is offering a 1.5 day workshop dealing with experiences in system administration of the IBM SP. The workshop will consist mainly of a series of panel sessions on different topics, given by representatives of CTC and several other SP sites. Each panel session will feature short presentations by panel members followed by time for discussion and questions from the audience. IBM will give a presentation on and demonstration of graphical tools being developed for system management. Ample time will be provided for informal discussions. CTC's SP, which consists of 512 RISC processors connected by a high performance switch, is the largest of its kind in the world. Resource scheduling is handled by EASY-LoadLeveler. Details may be found on the Web at http://www.tc.cornell.edu/Resources/. -------------------- PREREQUISITES -------------------- This workshop is intended for system administrators who already have experience in managing an SP system. Therefore, we will assume participants are already familiar with the basics of managing an SP system, and have had experience in doing so. Sessions will focus on sharing experiences, and will not be tutorials. There will not be any hands-on sessions. ------------------------------------ REGISTRATION INFORMATION ------------------------------------ To register for this workshop, and for additional information, go to: http://www.tc.cornell.edu/Edu/Upcoming/sysadm.html From MAILER-DAEMON@www.ccl.net Tue Jul 23 18:15:58 1996 Received: from schiele for MAILER-DAEMON@www.ccl.net by www.ccl.net (8.7.5/950822.1) id RAA24102; Tue, 23 Jul 1996 17:45:16 -0400 (EDT) Received: by schiele (950911.SGI.8.6.12.PATCH825/940406.SGI.AUTO) for chemistry@www.ccl.net id XAA05332; Tue, 23 Jul 1996 23:42:23 +0200 From: "Wolf-Dietrich Ihlenfeldt" Message-Id: <9607232342.ZM5330@schiele> Date: Tue, 23 Jul 1996 23:42:18 -0600 Reply-To: wdi@eros.ccc.uni-erlangen.de X-Phones: +49-9131-85-6579 X-Fax: +49-9131-85-6566 X-Mailer: Z-Mail (3.2.2 10apr95 MediaMail) To: chemistry@www.ccl.net Subject: ANNOUNCE: WWW chemical structures database Mime-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 8bit At last, it is publicily accessible: The first WWW chemical structures database with molecules taken (and reconstructed) from chemical MIME files scattered all around the world on the WWW. A spider collected this information automatically. The database contains more than 2250 entries. All normal chemical database search operations are supported (fullstructure, substructure, weight, formula etc), and we give you the complete link environment, i.e. you can easily select and view the (hopefully interesting) HTML pages which refer to the structures. In contrast to the CambridgeSoft ChemFinder database we take all structure information directly from the net and reconstruct a common, searchable, vb-oriented representation (the really hard part). We think this is the first example of an automatically generated database with Web information which is non-textual. Access to the database is free. No registration is necessary. One mode of access is by means of an WWW forms-based interface which presents the query results via dynamically generated HTML pages. Its URL is http://schiele.organik.uni-erlangen.de/services/webmol.html Please mail us your comments. P.S.: Have a look at our other chemical WWW services: http://schiele.organik.uni-erlangen.de/services/ -- Dr. Wolf-D. Ihlenfeldt Computer Chemistry Center, University of Erlangen-Nuernberg Naegelsbachstrasse 25, D-91052 Erlangen (Germany) Tel (+49)-(0)9131-85-6579 Fax (+49)-(0)9131-85-6566 --- The three proven methods for ultimate success and fame: 1) Nakanu nara koroshite shimae hototogisu 2) Nakanu nara nakasete miseyou hototogisu 3) Nakanu nara naku made matou hototogisu