From chemistry-request@server.ccl.net Thu Aug 24 03:01:40 2000 Received: from rm-rstar.sfu.ca (root@rm-rstar.sfu.ca [142.58.120.21]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA14729 for ; Thu, 24 Aug 2000 03:01:40 -0400 Received: from fraser.sfu.ca (kim@fraser.sfu.ca [142.58.101.25]) by rm-rstar.sfu.ca (8.10.1/8.10.1/SFU-5.0H) with ESMTP id e7O71WC16843 for ; Thu, 24 Aug 2000 00:01:32 -0700 (PDT) From: Chan-Kyung Kim Received: (from kim@localhost) by fraser.sfu.ca (8.9.2/8.9.2/SFU-5.0C) id AAA11915 for chemistry@ccl.net; Thu, 24 Aug 2000 00:01:32 -0700 (PDT) Message-Id: <200008240701.AAA11915@fraser.sfu.ca> Subject: CCL: References for Lattice Energy Calculations To: chemistry@ccl.net Date: Thu, 24 Aug 2000 00:01:32 -0700 (PDT) X-Mailer: ELM [version 2.5 PL3] MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear CCLer's I sent the following message several times to CCL. But I think that it did not delivered properly because I did not receive my message back until now. So, here it goes again. Sorry if you receive the same message several times. +++++++++++++++++++++++++++++ Message Sent +++++++++++++++++++++++++++++++++++++ Dear CCLer's I am sorry if it is a little bit off topic. I was looking for references on the calculation of Lattice Energies of Metallic Salts (formed between Li+, Na+, K+, or Ag+, or Cu+ cation and Cl-, Br-, N3-, or SCN-,....anion) using the periodic first-principle calculations. But I could not locate any reference. Would you please tell me some relevant references? I also interested in doing such calculations. Could somebody please tell me the starting point of such calculations(softwares, Web page, book,,,)? Thank you for your help in advance. Chan. ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ With best wishes, Chan From chemistry-request@server.ccl.net Wed Aug 23 14:12:32 2000 Received: from terra.ifi.unicamp.br (terra.ifi.unicamp.br [143.106.6.20]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA12177 for ; Wed, 23 Aug 2000 14:12:28 -0400 Received: from ifi.unicamp.br (lua [143.106.6.13]) by terra.ifi.unicamp.br (8.9.3/8.9.3) with ESMTP id PAA02425 for ; Wed, 23 Aug 2000 15:10:24 -0300 (BSC) Received: (from daemon@localhost) by ifi.unicamp.br (8.9.3/8.9.3) id PAA10464 for ; Wed, 23 Aug 2000 15:10:22 -0300 (BSC) Received: from apos17a.ifi.unicamp.br(143.106.39.178) via SMTP by lua.ifi.unicamp.br, id smtpdAAAa002ZS; Wed Aug 23 15:10:14 2000 Message-Id: <4.3.2.7.0.20000823151032.00b3f5d0@143.106.6.13> X-Sender: dasf@143.106.6.13 X-Mailer: QUALCOMM Windows Eudora Version 4.3.2 Date: Wed, 23 Aug 2000 15:11:04 -0300 To: chemistry@server.ccl.net From: Demetrio Antonio da Silva Filho Subject: A code to generate models of amorphous Si In-Reply-To: <39A3B9F5.15894.23F5343@localhost> Mime-Version: 1.0 Content-Type: text/plain; charset="iso-8859-1"; format=flowed Content-Transfer-Encoding: 8bit X-MIME-Autoconverted: from quoted-printable to 8bit by server.ccl.net id OAA12178 Does someone know of a code to calculate rings statistics in crystal or amorphous structures and a code to generate models of amorphous Si using Wooten-Weaire method ?! thank you very much for your patience and assistance, Best wishes, Caetano R. Miranda Graduate student cmiranda@ifi.unicamp.br www.ifi.unicamp.br/~cmiranda _____________________________________ Demetrio A. da Silva Filho UNICAMP - IFGW Prédio D - Sala 17 CEP 13083-970 C.Postal 6165 Campinas - SP - Brasil _____________________________________ "Se não houver frutos, valeu a beleza das flores. Se não houver flores, valeu a sombra das folhas. Se não houver folhas, valeu a intenção da semente." Henfil From chemistry-request@server.ccl.net Wed Aug 23 14:58:14 2000 Received: from hotmail.com (f168.law3.hotmail.com [209.185.241.168]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA12319 for ; Wed, 23 Aug 2000 14:58:13 -0400 Received: from mail pickup service by hotmail.com with Microsoft SMTPSVC; Wed, 23 Aug 2000 11:56:15 -0700 Received: from 130.86.253.240 by lw3fd.law3.hotmail.msn.com with HTTP; Wed, 23 Aug 2000 GMT X-Originating-IP: [130.86.253.240] From: "narisara tanvirat" To: chemistry@ccl.net Subject: Pre-compiled excutable Date: Wed, 23 Aug 2000 18:56:14 GMT Mime-Version: 1.0 Content-Type: text/plain; format=flowed Message-ID: X-OriginalArrivalTime: 23 Aug 2000 18:56:15.0216 (UTC) FILETIME=[D018E700:01C00D33] Dear List I have couple questions about installing AutoDock 3.0.5. I read the install instruction, but I dont quite understand how can I use a pre-compiled executable. In the instruction said To use a pre-compiled exectutable: ---------------------------------- Copy the executable for your hardware type and operating system to the desired place, usually where-ever you keep your other programs. If you have problems running a pre-compiled binary, you may need to compile your own executable, for your specific machine architecture and operating system version. I dont quite understand what the instruction means by "copy the excutable for your hardware type and OS to the desired place". Anyhow, since I did not understand the first option so I tried the second option, which is to compile my own excutables: To compile your own executables: -------------------------------- (1) Change directory to dist_3.0/src, and all sub-directories, like autotors, autogrid, and autodock. (2) Read any README files. (3) Edit the Makefile in each to be appropriate for your architecture. This may mean commenting and uncommenting various options. (4) Type "make" at the Unix prompt, in each sub-directory. I tried but I could only compile one sub-directories which is protonate. I believed my problem was that my workstation didnt have gcc so I downloaded >from the internet. However, it didnt come with the installation instruction, so I got the error massage "gcc doesnt install". I would like to know if any of you know how to install gcc. By the way, my workstation is HP9000. Thanks Narisara Tanvirat Gradutate Student Chemistry Department California State University, Sacramento ________________________________________________________________________ Get Your Private, Free E-mail from MSN Hotmail at http://www.hotmail.com From chemistry-request@server.ccl.net Wed Aug 23 15:34:42 2000 Received: from comppub.com (wks205.stratx.com [207.180.89.205]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id PAA12531 for ; Wed, 23 Aug 2000 15:34:41 -0400 Received: (from info@localhost) by comppub.com (8.9.3/8.9.3) id PAA03790 for chemistry@www.ccl.net; Wed, 23 Aug 2000 15:30:43 -0400 Date: Wed, 23 Aug 2000 15:30:43 -0400 From: ACRS Email News Message-Id: <200008231930.PAA03790@comppub.com> To: chemistry@server.ccl.net Subject: ICCN - MSM Hilton Head Call for Papers Announcement and Call for Papers 2001 ACRS Joint Meeting March 19-21 2001 Hilton Oceanfront Resort Hilton Head Island, SC, U.S.A http://www.cr.org 2001 International Conference on Computational Nanoscience (Biology, Chemistry, Materials) ICCN 2001 Fourth International Conference on Modeling and Simulation of Microsystems MSM 2001 Abstracts Due: September 29, 2000 ICCN 2001 --------- Advanced computational techniques in the nano and micro regimes are paramount in the advancement of nanoscience. ICCN provides a forum for the interdisciplinary blending of computational efforts in biology, chemistry, physics and materials, founded on inherently similar ab initio approaches, applied towards traditionally distinct disciplines. MSM 2001 -------- The largest gathering in the field worldwide, MSM is the premier technical forum for presenting the latest research and development in modeling and simulation methods, tools and applications in the MEMS, microelectronic, semiconductor, sensor, materials and biotechnology fields. Venue ----- The 2001 ACRS Joint Meeting will be held at the luxurious, Hilton Oceanfront Resort. This beach front venue is tucked away on breathtaking Hilton Head Island, off the southeastern tip of South Carolina, U.S.A. In addition to the conference technical program, an exciting list of social activities are being planned to allow attendees ample opportunity to enjoy this exquisite island location, which enjoys a subtropical climate year-round. Visit the conference web sites http://www.cr.org/ICCN2001 and http://www.cr.org/MSM2001 for more infomation, including registration, housing and abstract submission instructions. ----------------------------------------------------------------------- 2001 International Conference on Computational Nanoscience ICCN 2001 http://www.cr.org/ICCN2001 ICCN 2001 Conference Chairs --------------------------- -William Goddard, Caltech Computational Chemistry -Roberto Car, Princeton University Computational Materials -Amos Bairoch, Swiss Institute of Bioinformations Computational Biology ICCN 2001 Conference Co-Chairs ------------------------------ -Srinivas Iyer, Los Alamos National Laboratory -Dirksen Bussiere, Chiron Corp. -Wolfgang Windl, Motorola ICCN 2001 Topics and Application Areas --------------------------------------- Computational Biology --------------------- -Molecular Modeling -Protein Engineering -Structural Biology -Bioinformatics/Computational Genomics -Mathematical Biology -Computational Drug/Molecular Design -Gengineering -Functional/Structural Genomics -Self-Replicating/Organizing Systems Computational Chemistry ----------------------- -Combinatorial Chemistry -Polymers and Colloids -Solid State and Surface Chemistry -Catalysis, Separations and Reactions -Kinetics and Collision Dynamics -Crystallization and Additives -Formulations and QSAR -Molecular Electronic Structure -Quantum Molecular Dynamics - Theory & Applications -General Computational Chemistry - Theory & Methods Computational Materials ----------------------- -Interfaces and Contacts -Surfaces, Surface Processes and Thin Films -Optical and Vibrational Properties -Mechanical Behavior -Alloys and Nanostructures -Tribology -Radiation Effects in Solids & Cluster Impact Phenomena -Semiconductors & Electronic Materials -Glasses & Ceramics -Materials at High Pressure and High Temperature -Large-Scale Simulations -Multiscale Modeling of Materials -General Theory & Methods ICCN 2001 Keynote Lectures -------------------------- -Computational Nanotechnology William Goddard, Caltech -Computational Materials Roberto Car, Princeton University -Computational Biology Amos Bairoch, Swiss Institute of Bioinformations -Nano-Structure Simulation: From Thin Oxides to Biological Ion Channels Karl Hess, University of Illinois at Urbana-Champaign ICCN 2001 Special Sessions -------------------------- -Structure Based Drug Design: Theory, Computation and Practice Fred Cohen, University of California at San Francisco Dirksen Bussiere, Chiron Corporation -Protein Structure and Structural Genomics Kurt Krause, University of Houston -Atomic and Molecular Scale Modeling of Materials Niels Gronbech-Jensen, University of California Davis & Berkeley Lab -Nanoscale Modeling of Front-End Processing in Silicon Wolfgang Windl, Motorola -Quantum Mechanics & Computational Modeling of Soft Matter Lawrence Pratt, Los Alamos National Laboratory Stephen Paddison, Motorola A current frontier of computational modeling involves soft matter and chemical questions that require quantum mechanical methods. This segment of ICCN emphasizes ab initio computer simulations of solutions and soft matter, O(N) algorithms for electronic structure computation, and QM/MM models for condensed matter biology, chemistry, and materials science. Invited Speakers ---------------- -David Chandler, University of California, Berkeley -Paolo Carloni, Trieste, Italy -Michael Klein, University of Pennsylvania -Mark E. Tuckerman, New York University -Eric Schwegler, Lawrence Livermore National Laboratory -Matt Challacombe, Los Alamos National Laboratory ----------------------------------------------------------------------- Fourth International Conference on Modeling and Simulation of Microsystems MSM 2001 http://www.cr.org/MSM2001 MSM 2001 Conference Chairs -------------------------- -Narayan Aluru, University of Illinois at Urbana Champaign -Andreas Wild, Motorola MSM 2001 Topics --------------- -Mathematical Modeling and Scaling Laws -Numerical Methods -Finite and Boundary Element Methods -Process, Device and Circuit Simulation -Model Calibration and Validation -Equipment Modeling -Computational Materials -Combinatorial Chemistry -Atomistics and Molecular Simulation -Co-simulation and Optimization -System and Multi-level Modeling -Artificial Intelligence and Expert Systems -Virtual Reality and Computer Vision -Data Bases, Data Exchange and Translators MSM 2001 Application Areas -------------------------- -Semiconductors and Microelectronics -Advanced Packaging and Interconnects -Micro Electro Mechanical Systems (MEMS) -Smart Sensors and Structures -Advanced Lithography and Photonics -Biotechnology -DNA Chip Technology and Genomics -Microfluidic Systems -Environmental Monitoring -Metrology -Manufacturing and Scheduling -CAD/CAE/CAM MSM 2001 Keynote Lectures ------------------------- -Towards Predictive TCAD and Fab Integration Wolfgang Fichtner, Swiss Federal Institute of Technology -Bringing Together MEMS, Optics, Fluidics, RF & ICs in a Design Flow for MST, John Gilbert, Microcosm Technologies, Inc. -Nano-Structure Simulation: From Thin Oxides to Biological Ion Channels Karl Hess, University of Illinois at Urbana-Champaign -Multiscale Modeling of Microfluidics George Karniadakis, Brown University -Bootstrapping OMEM Device Models to the System Level Steven Levitan, University of Pittsburgh MSM 2001 Special Sessions ------------------------- -Verilog-A Hardware Description Language Ira Miller, Motorola -Quantum Effects, Quantum Devices and Spintronics Dragica Vasilesca, Arizona State University MSM 2001 Workshops, Tutorials & Panels -------------------------------------- -Simulation Techniques for Micromachined Devices Jacob White, Massachusetts Institute of Technology -Interdisciplinary Design and Simulation Methods for Micro-and Biomedical Fluidic Applications Steffen Hardt, Institute of Microtechnology, Mainz, Germany -MEMS Simulation Tools: Tutorial and Demonstration ANSYS, Inc -Panel: CAD Tools for MEMS Moderator: Mary-Ann Maher, MemScap ----------------------------------------------------------------------- In Association with and Sponsored by -American Physical Society -National Science Foundation -Defense Advanced Research Projects Agency -IEEE Electron Devices Society -Society for Industrial and Applied Mathematics (SIAM) -Computational Fluid Dynamics Research Corporation -MemsCap, S.A. -Motorola, Inc. -Microcosm Technologies, Inc. -Molecular Simulations Inc. -Swiss Federal Institute of Technology of Lausanne -TIMA-CMP Laboratory, France -Ibero-American Science and Technology Education Consortium -International Association for Mathematical and Computer Modelling ----------------------------------------------------------------------- http://www.cr.org Abstracts Due: September 29, 2000 (c) Applied Computational Research Society Please address all questions and requests to info@cr.org To unsubscribe, please visit http://www.cr.org/remove.html From chemistry-request@server.ccl.net Wed Aug 23 22:32:03 2000 Received: from xmail.wiley.com ([208.215.179.78]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id WAA13872 for ; Wed, 23 Aug 2000 22:32:03 -0400 From: sking@wiley.com Received: from wtest.wiley.com ([199.171.201.235]) by xmail.wiley.com (8.9.3/8.9.3) with SMTP id WAA29330 for ; Wed, 23 Aug 2000 22:34:25 -0400 (EDT) Received: by wtest.wiley.com(Lotus SMTP MTA v4.6.6 (890.1 7-16-1999)) id 85256945.000D2711 ; Wed, 23 Aug 2000 22:23:39 -0400 X-Lotus-FromDomain: WILEY To: chemistry@ccl.net Message-ID: <85256945.000D254E.00@wtest.wiley.com> Date: Wed, 23 Aug 2000 22:01:13 -0400 Subject: Journal of Computational Chemistry Mime-Version: 1.0 Content-type: multipart/mixed; Boundary="0__=psvoic3SjDFnZrn2udhM5KjdQe15evxGJBrc6HuGGNviFNZa8Abd6Xzf" Content-Disposition: inline --0__=psvoic3SjDFnZrn2udhM5KjdQe15evxGJBrc6HuGGNviFNZa8Abd6Xzf Content-type: text/plain; charset=us-ascii Content-Disposition: inline It has been brought to our attention that four issues of the Journal of ComputationalChemistry, Volume 21, contain serious typographical errors. Only the print edition of the journal was affected. The equations were correctly represented in the on-line edition of the journal in both PDF and HTML formats. To redress this situation, we are reprinting the affected issues in their entirety, and will send replacement copies to all subscribers, advising them to destroy the first, incorrect copies. In addition, corresponding authors of affected articles will be contacted directly, and provided with complimentary reprints of their corrected articles as well as on-line access to the Journal for the remainder of 2000. I --0__=psvoic3SjDFnZrn2udhM5KjdQe15evxGJBrc6HuGGNviFNZa8Abd6Xzf Content-type: text/plain; charset=iso-8859-1 Content-Disposition: inline Content-transfer-encoding: quoted-printable ?d like to thank the users of this listserv for drawing our attention t= o this unfortunate circumstance and for your continued support of the Journal.= Susan King, Ph.D. Executive Editor John Wiley & Sons = --0__=psvoic3SjDFnZrn2udhM5KjdQe15evxGJBrc6HuGGNviFNZa8Abd6Xzf-- From chemistry-request@server.ccl.net Thu Aug 24 09:23:09 2000 Received: from wrzx07.rz.uni-wuerzburg.de (wrzx07.rz.uni-wuerzburg.de [132.187.1.7]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id JAA17874 for ; Thu, 24 Aug 2000 09:23:08 -0400 Received: from wocx61.chemie.uni-wuerzburg.de (root@wocx61.chemie.uni-wuerzburg.de [132.187.64.61]) by wrzx07.rz.uni-wuerzburg.de (8.8.8/8.8.8/uniwue-MM-1.02) with ESMTP id PAA21987 for ; Thu, 24 Aug 2000 15:22:57 +0200 (MET DST) Received: from chemie.uni-wuerzburg.de (rummey@localhost [127.0.0.1]) by wocx61.chemie.uni-wuerzburg.de (8.9.3/8.9.3/uniwue-C-1.0) with ESMTP id PAA21848 for ; Thu, 24 Aug 2000 15:23:37 +0200 Sender: rummey@chemie.uni-wuerzburg.de Message-ID: <39A521D9.102AA62E@chemie.uni-wuerzburg.de> Date: Thu, 24 Aug 2000 15:23:37 +0200 From: Christian Rummey X-Mailer: Mozilla 4.61 [en] (X11; I; Linux 2.4.0-test3 i686) X-Accept-Language: de, en MIME-Version: 1.0 To: "CHEMISTRY@ccl.net" Subject: GASP from Tripos Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit hi all, i'm trying to find published QSAR-work wich used the allignment programm GASP from Tripos. would be very nice if anyone can point me to relevant citations, or maybe even his own experiences. thanks a lot! c. -- Christian Rummey, Dipl. Chem. Institut fuer Organische Chemie, Universitaet Wuerzburg mailto:rummey@chemie.uni-wuerzburg.de registered linux user #92917 From chemistry-request@server.ccl.net Thu Aug 24 03:33:56 2000 Received: from lrz.uni-muenchen.de (root@A79fa.pppool.de [213.6.121.250]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id DAA15048 for ; Thu, 24 Aug 2000 03:33:51 -0400 Received: (from eugene.leitl@localhost) by lrz.uni-muenchen.de (8.8.8/8.8.8) id IAA04948; Wed, 23 Aug 2000 08:32:21 -0700 From: Eugene Leitl MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Message-ID: <14755.61061.89062.707167@lrz.uni-muenchen.de> Date: Wed, 23 Aug 2000 08:32:21 -0700 (PDT) To: Subject: Ahem, shouldn't we do something about it? X-Mailer: VM 6.71 under 21.1 (patch 4) "Arches" XEmacs Lucid From: Robert Michaelson Sender: CHEMICAL INFORMATION SOURCES DISCUSSION LIST To: CHMINF-L@LISTSERV.INDIANA.EDU Subject: Chronicle: on Chem preprint servers Date: Wed, 23 Aug 2000 11:00:54 -0500 From today's "Daily Update" in the Chronicle of Higher Education http://chronicle.com/free/2000/08/2000082201t.htm Bob Michaelson Northwestern University Library rmichael@northwestern.edu >Tuesday, August 22, 2000 > > > As Experts Call for a Chemistry Preprint Server, Elsevier > Unveils Its Own > > By LILA GUTERMAN > > > Chemists should start a Web server to post research papers > before their publication in print journals, experts said > Sunday at a meeting of the American Chemical Society. > > "Conventional wisdom says that e-prints are not compatible > with the culture of chemistry," said Ann Wolpert, a librarian > at the Massachusetts Institute of Technology. But she and > three other panelists urged that the society try out this form > of publishing, which they described as more efficient, > democratic, and scholarly than the current print-journal > system. > > "A.C.S. is the one who really should tap into this for > chemistry," said Robert Schwarzwalder, head of information > services for Ford Motor Company's research library. "If it's > not you, it will be someone else." > > His prophecy has already come true. Elsevier Science, the > society's fiercest competitor in publishing chemistry > journals, unveiled a preprint server Monday on its ChemWeb > site, at http://preprint.chemweb.com. (To use the site, you > must register for ChemWeb membership, which is free.) > > Bill Town, ChemWeb's director of operations, told The > Chronicle that 18 papers were submitted to the site before it > was opened to the public. Each article posted on the site will > be free to users and become "the center of a discussion > group." He added: "It's all really an experiment. Our approach > is to try to improve on what preprint servers have done > before." > > R. Stephen Berry, a chemist at the University of Chicago, told > the Chemical Society audience here that experimentation is the > key. "Let's try everything we can," he said. He said that even > the sticky question of who pays for a preprint server should > be solved through trial and error. > > Mr. Schwarzwalder emphasized that preprint servers offer > corporate researchers the important benefit of currency. Long > lead times mean that publishing in peer-reviewed journals is > often little more than a "stamp of approval," he said. > > But all of the panelists had concerns that widespread use of > preprint servers could undermine the peer-review system. Peter > J. Stang, a chemist at the University of Utah and the editor > of The Journal of Organic Chemistry, paraphrased Winston > Churchill: "Confidential peer review is the worst form of > evaluation, except for all of the others." > > He said he doubted that working scientists would have time to > comment on papers posted online. "The main problem of preprint > servers," he said, "is separating the reliable, good, and > valuable results from the mountain of data." > > He also wondered whether chemists would post papers online, > since many journals -- including those of the A.C.S., but not > those published by Elsevier -- refuse to publish papers once > they've appeared on the Web. Still, he said, "we should > clearly avail ourselves of the advantages that preprint > servers offer." > > Robert D. Bovenschulte, the director of the publications > division of the A.C.S., said that the society had previously > discussed the idea of starting a server but had been > "bedeviled" by the issues brought up at the forum. "We are > trying to push toward a statement of policy in the near > future," he said. > From chemistry-request@server.ccl.net Thu Aug 24 04:42:18 2000 Received: from web1702.mail.yahoo.com (web1702.mail.yahoo.com [128.11.23.213]) by server.ccl.net (8.8.7/8.8.7) with SMTP id EAA15617 for ; Thu, 24 Aug 2000 04:42:18 -0400 Message-ID: <20000824084210.5672.qmail@web1702.mail.yahoo.com> Received: from [161.142.4.9] by web1702.mail.yahoo.com; Thu, 24 Aug 2000 01:42:10 PDT Date: Thu, 24 Aug 2000 01:42:10 -0700 (PDT) From: sohail qamar Subject: link To: chemistry@ccl.net MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii hi! I am getting a problem of irregular peptide linkages using link programme of amber.The linkage(enzyme) is broken at some places.How can i fix these. any help. i would really appreciate it. thanks. sohail university sains malaysia. __________________________________________________ Do You Yahoo!? Yahoo! Mail - Free email you can access from anywhere! http://mail.yahoo.com/ From chemistry-request@server.ccl.net Thu Aug 24 05:43:03 2000 Received: from aurora.balcab.ch (aurora.balcab.ch [213.200.1.126]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id FAA15848 for ; Thu, 24 Aug 2000 05:43:03 -0400 Received: from sigma.balcab.ch (sigma.balcab.ch [213.200.1.125]) by aurora.balcab.ch (8.9.1/8.9.1) with ESMTP id LAA01905 for ; Thu, 24 Aug 2000 11:42:36 +0200 (MET DST) Received: from ubaclu.unibas.ch ([213.200.8.206]) by sigma.balcab.ch (Netscape Messaging Server 3.6) with ESMTP id AAA1058; Thu, 24 Aug 2000 11:42:31 +0200 Message-ID: <39A4EE43.C339F6F6@ubaclu.unibas.ch> Date: Thu, 24 Aug 2000 11:43:31 +0200 From: Shu-Kun Lin Reply-To: lin@mdpi.org Organization: MDPI (http://www.mdpi.org) X-Mailer: Mozilla 4.61 [en] (Win98; I) X-Accept-Language: en-US,zh,zh-CN MIME-Version: 1.0 Subject: Online only journals gain ground (http://pubs.acs.org/email/cen/html/082200023342.html) Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit All three e-journals published by MDPI (http://www.mdpi.org/natsci/natscij.htm) are mentioned in a paper published in Chemical & Eng. News at http://pubs.acs.org/email/cen/html/082200023342.html This paper is not free. But the paper at this location seems free. Can you open it? MDPI has financial problem to publish them for free. I am now trying to get adequate financial support from sponsors and from authors. It is difficult to sell online access license. Shu-Kun -- Dr. Shu-Kun Lin Molecular Diversity Preservation International (MDPI) Saengergasse 25, CH-4054 Basel, Switzerland Tel. +41 79 322 3379, Fax +41 61 302 8918 E-mail: lin@mdpi.org http://www.mdpi.org/lin/ From chemistry-request@server.ccl.net Thu Aug 24 07:36:19 2000 Received: from kejiangroup.com (szptt103-190.szptt.net.cn [202.103.190.155] (may be forged)) by server.ccl.net (8.8.7/8.8.7) with ESMTP id HAA17201 for ; Thu, 24 Aug 2000 07:36:13 -0400 From: cardacct2780@hotmail.com Received: from 209.179.192.254 [209.179.192.254] by kejiangroup.com (SMTPD32-5.08) id AC571500144; Thu, 24 Aug 2000 19:39:19 +0800 Message-ID: <00003d1f4ec5$0000739d$000041e0@> To: Subject: Merchant Card Solutions 16864 Date: Thu, 24 Aug 2000 04:34:04 -0700 X-Priority: 3 X-MSMail-Priority: Normal Are you looking to have your own web presence? Are you losing business because you are unable to process credit cards & checks over the internet? Sign up and get a FREE shopping cart! 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FOR YOUR FREE INFORMATION DOUBLE CLICK ON: mailto:ezcardz27@altavista.com?subject=merchant MAKE SURE TO INCLUDE ALL THE FOLLOWING DETAILS! -NAME -DAY AND EVENING PHONE # -FAX # -EMAIL ADDRESS If you feel that this has reached you in error please DOUBLE CLICK ON: mailto:remonow15@china.com?subject=remove We will insure that your email address is removed from our database immediately. *Subject must contain the word "remove" for us to remove you. Are you looking to have your own web presence? Are you losing business because you are unable to process credit cards & checks over the internet? From chemistry-request@server.ccl.net Thu Aug 24 10:56:25 2000 Received: from server.ccl.net (server.ccl.net [192.153.40.39]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id KAA18452 for ; Thu, 24 Aug 2000 10:56:25 -0400 Date: Thu, 24 Aug 2000 10:56:25 -0400 (EDT) From: Computational Chemistry List To: chemistry@ccl.net Subject: Sorry for the spamming. Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Dear CCL user, Sorry for the last spamming e-mail you get. I wrongfully process the last spamming mail. Please delete it when you recieve it. Sorry for all the inconviniences. Computational Chemistry List http://www.ccl.net/chemistry Administration (chemistry-request@ccl.net) ftp://ftp.ccl.net/ Ohio Supercomputer Center ccl@ccl.net 1224 Kinnear Rd Columbus, Ohio 43212-1163 From chemistry-request@server.ccl.net Thu Aug 24 14:35:11 2000 Received: from lrz.uni-muenchen.de (root@A7636.pppool.de [213.6.118.54]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id OAA20232 for ; Thu, 24 Aug 2000 14:34:57 -0400 Received: (from eugene.leitl@localhost) by lrz.uni-muenchen.de (8.8.8/8.8.8) id IAA16729; Thu, 24 Aug 2000 08:36:07 -0700 From: Eugene Leitl MIME-Version: 1.0 Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Message-ID: <14757.16615.358948.899434@lrz.uni-muenchen.de> Date: Thu, 24 Aug 2000 08:36:07 -0700 (PDT) To: Subject: FYI: Re: Chronicle: on Chem preprint servers X-Mailer: VM 6.71 under 21.1 (patch 4) "Arches" XEmacs Lucid From: "Bachrach, Steven" Sender: CHEMICAL INFORMATION SOURCES DISCUSSION LIST To: CHMINF-L@LISTSERV.INDIANA.EDU Subject: Re: Chronicle: on Chem preprint servers Date: Thu, 24 Aug 2000 08:44:05 -0500 I too mourn the passing of an opportunity to create a grassroots opportunity, but wish to point out a few things. First, NOTHING kept anyone from starting such an effort at any time in the past. In fact, the Chemistry Preprint Server form ChemWeb is NOT the first such effort in chemistry. Way back in 1994 and 1995 (ancient history on the web), a Chemical Physics preprint server was enacted originating from Brown University utilizing the same code as the LANL preprint server. This effort was essentailly a failure as few authors submitted. Second, we will continue to wait for ACS to make any action with regard to preprint servers. At the presidential plenary session at the ACS meeting this past Sunday, Bob Bovenshulte indicated that ACS publications is continuing to examine the idea. This concept has been under evaluation at ACS for 18 months already, so one should not hold one's breath waiting for a final determination. ACS journals generally hold a policy that submission to a preprint server constitutes prior publication and therefore disqualifies the article from publication in an ACS journal. This policy is however determined by the editor of each individual journal and one should petition the editors for clarification of their respective policies. I should note that there is now general policy statement from Elsevier concerning this issue either. Third, there is no question that Chemweb is a subsidiary of Elsevier. However, I question exactly what has been given to the Elsevier monopoly here. When an author places an article into the preprint archive, the author assigns no rights to Chemweb. The author retains the copyright and all rights associated with the article. Elsevier cannot charge for access to the article or reproduce it in any form without the express written consent of the author. Chemweb (or Elsevier if you prefer) acts as the conduit for access. Fairly subtle ad placement is the only source of income for Chemweb for providing this service. (In the interest of full disclosure, I am on the advisory board for the CPS.) Lastly, my conclusion form the plenary session on online preprints was that many people are unaware of what a preprint server is and what its implications really are. Unquestionably, education of the chemical community IS the first priority towards making any serious change to our publication system. I concur with Steve Berry who argued at the plenary session that we should be trying many different experiments, learning along the way, adopting good things and throwing out those that fail. I view the CPS as being one of the necessary experiments and hope that many more experiemnts in publication (not just preprint severvices) will follow in the near future. Steve -- Steven Bachrach ph: (210)999-7379 Department of Chemistry fax: (210)999-7569 Trinity University 715 Stadium Drive San Antonio, TX 78212 steven.bachrach@trinity.edu > -----Original Message----- > From: Eugene Leitl [mailto:eugene.leitl@LRZ.UNI-MUENCHEN.DE] > Sent: Thursday, August 24, 2000 1:59 AM > To: CHMINF-L@LISTSERV.INDIANA.EDU > Subject: Chronicle: on Chem preprint servers > > > Great, the chemical community has wasted another opportunity to create > a grassroot publishing effort, giving up another fortification to the > Elsevier monopoly without even a token fight. > > As to "conventional wisdom says that e-prints are not compatible with > the culture of chemistry" -- I suggest a poll on how many > (noncomputational) chemists even know what an e-preprint server > is. Clearly some PR work is in order. > > Regards, > > Eugene Leitl > > Robert Michaelson writes: > > From today's "Daily Update" in the Chronicle of Higher Education > > http://chronicle.com/free/2000/08/2000082201t.htm > > > > Bob Michaelson > > Northwestern University Library > > rmichael@northwestern.edu > > > From chemistry-request@server.ccl.net Thu Aug 24 17:06:25 2000 Received: from sirocco.cc.mcgill.ca (sirocco.CC.McGill.CA [132.206.27.12]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id RAA21159 for ; Thu, 24 Aug 2000 17:06:25 -0400 Received: from ariyatwo (ariyatwo.Chem.McGill.CA [132.206.175.94]) by sirocco.cc.mcgill.ca (8.9.1/8.9.1) with SMTP id RAA23302 for ; Thu, 24 Aug 2000 17:06:25 -0400 (EDT) Message-Id: <200008242106.RAA23302@sirocco.cc.mcgill.ca> From: "Balakrishnan Viswanathan" Organization: Chemistry Dept., McGill University To: CHEMISTRY@ccl.net Date: Thu, 24 Aug 2000 17:06:24 -0400 MIME-Version: 1.0 Content-type: text/plain; charset=US-ASCII Content-transfer-encoding: 7BIT Subject: Hg and Zn Reply-to: viswana@chemistry.mcgill.ca X-Confirm-Reading-To: viswana@chemistry.mcgill.ca X-pmrqc: 1 Priority: normal X-mailer: Pegasus Mail for Win32 (v3.01d) Greetings CCLers, I noticed from a recent publication (Cundari, T.R. and Moody,E.W, Theochem 425 (1998) 43-50) on the calculation of formation enthalpies of 52 diatomic oxides, that the relative deviation >from experiment was most pronounced for ZnO and HgO, in both cases, being larger than 100 %. In fact, the calculated enthalpies of formation had signs opposite to that obtained experimentally. It was also seen that all of the other oxides agreed to within 50 % relative to the experimental heat of formation. The calculations were carried out using MCSCF wavefunctions and ROHF method. Perhaps someone could please explain why ZnO and HgO behave in this anomalous manner and speculate whether the same is expected from the analogous CdO. I will summarise all responses which I receive. Thanks. Balakrishnan Balakrishnan Viswanathan viswana@chemistry.mcgill.ca Lab: (514) 398-6920 Fax: (514) 398-2382 From chemistry-request@server.ccl.net Thu Aug 24 23:06:46 2000 Received: from ccl.net (atlantis.ccl.net [192.148.249.4]) by server.ccl.net (8.8.7/8.8.7) with ESMTP id XAA22671 for ; Thu, 24 Aug 2000 23:06:46 -0400 Received: from mail.rpi.edu (root@mail.rpi.edu [128.113.100.7]) by ccl.net (8.9.3/8.9.3/OSC 2.0) with ESMTP id XAA12317 for ; Thu, 24 Aug 2000 23:06:40 -0400 (EDT) Received: from brenemanP2.rpi.edu (rts11p10.xyp.rpi.edu [128.113.30.39]) by mail.rpi.edu (8.9.3/8.9.3) with SMTP id XAA346658 for ; Thu, 24 Aug 2000 23:06:40 -0400 Message-ID: <39A5E29C.7E54@rpi.edu> Date: Thu, 24 Aug 2000 23:06:04 -0400 From: "Prof. Curt M. Breneman" Organization: Rensselaer Polytechnic Institute X-Mailer: Mozilla 3.04 (Win95; I) MIME-Version: 1.0 To: chemistry@ccl.net Subject: Artificial Intelligence in Computational Chemistry Symposium - Call for Papers Content-Type: text/plain; charset=us-ascii Content-Transfer-Encoding: 7bit Dear Comp Colleagues, This message is to announce the Artificial Intelligence in Computational Chemistry Symposium that is to be held at the San Diego ACS National Meeting in the Spring of 2001. Your contributions in this area are solicited. The application of any type of machine intelligence to computational chemistry will be appropriate, such as GAs, Neural Nets or other techniques. At this point, E-mail responses are requested in order to be sure that the program schedule has an appropriate time slot allocated. See you in San Diego! Curt Breneman RPI Chemistry COMP Treasurer