61. Computational Chemistry Choose your TARGET AREA http://www.gmd.de/SCAI/Projectpages/comchem/comchem.html

Choose your TARGET AREA: Petri Nets and Computer Algebra Bioinformatics Computational Chemistry Parallel Computing Cutting and Packing Multidisciplinary Simulation Fast Solvers Component Ware Technologie Transfer Computational Meteorology Computational Structural Mechanics Computational Fluid Dynamics TARGET AREAS OVERVIEW Purpose Molecular structure is a key to the properties of many materials, chemical agents, and biomolecules. Thus, it is an important research target in chemistry, biochemistry, and molecular biology. The molecular structure comprises the bonding network of the substance and, in particular, the locations of the atoms in space. In the project COMPCHEM, we are developing methods for modeling and analyzing molecular structures . The research includes inorganic, organic, and biochemical substances Methodically, the project rests on discrete and numerical modelling methods. Discrete methods allows for an efficient traversal through the space of structural alternatives, whereas numerical methods serve for optimising structural models. For the computations, we use workstations, clusters of workstations, and parallel computers. Target Groups Scientists in organic and inorganic chemistry as well as material science, chemical industry.

62. Encyclopedia Of Computational Chemistry - John Wiley & Sons, Ltd. Wiley is pleased to announce the Encyclopedia of computational chemistry, an outstandingachievement in scientific publishing comprising over 1200 articles http://www.wiley.co.uk/ecc/

Setting the standards in Computational Chemistry Click graphic to discover more

63. Theoretical/Computational Chemistry Group http://theochem.weizmann.ac.il/

It looks like your browser does not support frames. If you are using LYNX, move to the link labeled "NavigationBar" for a table of contents. Alternatively, go to the old index page

64. Computational Chemistry computational chemistry. For this purpose we use both classical medicinalchemistry, and; computational medicinal chemistry tools. http://mgddk1.niddk.nih.gov:8000/compchem.html

65. 3rd Southern School On Computational Chemistry Committee. Program. Hotel. Archive. Registration. Contact. Welcome. http://sscc.ccmsi.us/

Committee Program Hotel Archive Committee Program Hotel Archive ... Welcome

66. UCL Centre For Theoretical And Computational Chemistry UCL Centre for Theoretical and computational chemistry. The UCL Centrefor Theoretical and computational chemistry (CTCC) was established http://www.chem.ucl.ac.uk/postgrad/ctcc.html

Admissions People Research Postgraduate Research ... Home UCL Centre for Theoretical and Computational Chemistry The UCL Centre for Theoretical and Computational Chemistry (CTCC) was established in 1997 in order to co-ordinate all aspects of theoretical and computational chemistry within the Department of Chemistry, and to foster strong and coherent links with theoreticians in other UCL departments and affiliated institutions. The CTCC is headed by five academic staff members - Prof David Clary (the Director of the Centre), Dr Nik Kaltsoyannis Dr Dewi Lewis Prof Sally Price , and Royal Society Research Fellows, Dr Tanja van Mourik and Dr Kate Wright - but also includes all those members of the research school conducting research of a theoretical/computational nature. The close relationship between the theoretical/computational chemistry research groups fostered by the CTCC manifests itself through joint research seminars and group meetings, as well as the constant exchange of ideas and information. The CTCC oversees all areas of theoretical/computational chemistry teaching within the Department of Chemistry, and plays an important role in the Chemical Physics and Chemistry with Mathematics degree courses.

67. JosseyBass :: Computational Chemistry & Molecular Modeling JosseyBass Chemistry computational chemistry Molecular Modeling. ComputationalChemistry Molecular Modeling (49), Listings 125 26-49, http://www.josseybass.com/cda/sec/0,,2914,00.html

By Keyword By Title By Author By ISBN By ISSN Shopping Cart My Account Help Contact Us ... Chemistry Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems by David Young US $84.95 Add To Cart Related Titles Chemical Engineering Speical Topics in Chemistry General Chemistry Electrochemistry Listings: Sort listing by: A-Z Z-A Publication Date Author Refine listing by: All Formats Books Journals BASIC Programming for Chemists: An Introduction by Peter C. Jurs, Thomas L. Isenhour, Charles L. Wilkins Hardcover, September 1987 US $132.00 Add to Cart Chemical Modeling: From Atoms to Liquids by Alan Hinchliffe Hardcover, October 1999 US $155.00 Add to Cart Chemical Modeling: From Atoms to Liquids by Alan Hinchliffe Paperback, October 1999 US $65.00 Add to Cart Chemically Reacting Flow : Theory and Practice by Robert J. Kee, Michael E. Coltrin, Peter Glarborg Hardcover, February 2003

68. ARL PET Computational Chemistry And Materials Science A Tour of the Foundations of computational chemistry And Material Science.Return to the CCM Home Page. Abstract. The problems addressed http://www.arl.hpc.mil/PET/cta/ccm/training/courses/foundations/foundations.html

DoD High Performance Computing Modernization Program Welcome to PET-CCM Serving ALL DoD CCM Researchers NEW: The PET-CCM Website has moved to http://www.osc.edu/ASC/PET/CCM/skeleton/index.html This is part of an ongoing effort to migrate all MSRC hosted PET pages to the OKC. The CCM Team: Ruth Pachter (AFRL), CTA Lead A.D. (Tony) Rollett (CMU), CCM FAPOC Nick Nystrom (PSC), CCM FAPOC alt Jean Blaudeau (HPTi), ASC on-site Mark Zottola (HPTi), ARL on-site Charles Cornwell (HPTi), ARL on-site Note: AFRL - Air Force Research Laboratory ARL - Army Research Laboratory ASC - Aeronautical Systems Center CMU - Carnegie Mellon University FAPOC - Functional Area Point of Contact HPTi - High Performance Technologies, Inc. PSC - Pittsburgh Supercomputer Center "The appearance of these hyperlinks do not constitute endorsement by the Department of Defense of these web sites or the information, products or services contained therein. For other than authorized activities such as military exchanges and Morale, Welfare and Recreation sites, the Department of Defense does not exercise any editorial control over the information you may find at these locations. These links are provided consistent with the stated purpose of this DoD Web site." Please email all comments and suggestions to web@arl.hpc.mil

69. ARL PET Computational Chemistry And Materials Science Welcome to PETCCM. Programming Environment Training (PET) ComputationalChemistry Materials Science (CCM). Serving ALL DoD CCM Researchers. http://www.arl.hpc.mil/PET/cta/ccm/

DoD High Performance Computing Modernization Program Welcome to PET-CCM Serving ALL DoD CCM Researchers NEW: The PET-CCM Website has moved to http://www.osc.edu/ASC/PET/CCM/skeleton/index.html This is part of an ongoing effort to migrate all MSRC hosted PET pages to the OKC. The CCM Team: Ruth Pachter (AFRL), CTA Lead A.D. (Tony) Rollett (CMU), CCM FAPOC Nick Nystrom (PSC), CCM FAPOC alt Jean Blaudeau (HPTi), ASC on-site Mark Zottola (HPTi), ARL on-site Charles Cornwell (HPTi), ARL on-site Note: AFRL - Air Force Research Laboratory ARL - Army Research Laboratory ASC - Aeronautical Systems Center CMU - Carnegie Mellon University FAPOC - Functional Area Point of Contact HPTi - High Performance Technologies, Inc. PSC - Pittsburgh Supercomputer Center "The appearance of these hyperlinks do not constitute endorsement by the Department of Defense of these web sites or the information, products or services contained therein. For other than authorized activities such as military exchanges and Morale, Welfare and Recreation sites, the Department of Defense does not exercise any editorial control over the information you may find at these locations. These links are provided consistent with the stated purpose of this DoD Web site." Please email all comments and suggestions to web@arl.hpc.mil

70. WileyEurope :: Computational Chemistry & Molecular Modeling WileyEurope Chemistry computational chemistry Molecular Modeling. FeaturedTitle, computational chemistry Molecular Modeling (47), Listings 125 26-47, http://www.wileyeurope.com/cda/sec/0,,2914,00.html

Shopping Cart My Account Help Contact Us By Keyword By Title By Author By ISBN By ISSN WileyEurope Chemistry Essentials of Computational Chemistry: Theories and Models by Christopher J. Cramer Add To Cart Recent Title Relativistic Effects in Heavy-Element Chemistry and Physics by Bernd A. Hess (Editor) Add To Cart Related Titles Chemical Engineering Speical Topics in Chemistry General Chemistry Electrochemistry ... Join a Chemistry Mailing List Listings: Sort listing by: A-Z Z-A Publication Date Author Refine listing by: All Formats Books Journals BASIC Programming for Chemists: An Introduction by Peter C. Jurs, Thomas L. Isenhour, Charles L. Wilkins Hardcover, November 1987 Add to Cart Chemical Modeling: From Atoms to Liquids by Alan Hinchliffe Hardcover, August 1999 Add to Cart Chemical Modeling: From Atoms to Liquids by Alan Hinchliffe Paperback, August 1999 Add to Cart Chemically Reacting Flow : Theory and Practice by Robert J. Kee, Michael E. Coltrin, Peter Glarborg

71. Some Computational Chemistry Links Some computational chemistry Links Software Re_view Visualization Program NetScienceSoftware Chemistry Software Links (extensive) WebLab Viewer Visual http://chem.csusb.edu/~kcousins/chem500/complinks.html

Some Computational Chemistry Links Software Re_view Visualization Program NetScience Software Chemistry Software Links (extensive) WebLab Viewer Visual Molecular Dynamics Babel file translator Rasmol and Chime: molecular visuallization freeware GAMESS graphics GAMESS Home Page ... ChemSymphony from Netgenics (free lite versions for academic use: java applet viewers) Schroedinger, inc: Jaguar, Titan, MacroModel MOE program gopher site WWW Resources NIST "Sicklist" of computational problems The CCDC Home Page Computational Chemistry Resources on the WWW Dr. Eckerts Theoretical Chemistry Home Page ... The NIH Molecular Modeling Home Page follow links to "tutorials" and "research tools/web" UK Crystal Structures (Chime) Journal of Molecular Modeling ChemCenter (follow links to ACS Publications) (abstracts) Internet for Practicing Chemists (COMP Program at Las Vegas) visualization gallery at NCSC ccl chemistry resources Links for RNA/protien analysis Claessen's chemistry links ... WebMolecules Reading/Theory/Courses JCAMP-DX Spectral drawing Cambridge Teaching Laboratoryproject links, alkanes Shusterman's Research Manual (molec modeling, unix, etc. good intro) QM mechanics and MO theoryAustralian Intro Computational Chemistry Coursefor my reference Great Homo/Lumo, sn2 ts, cyclohexane spartan surfaces

72. Computational Chemistry computational chemistry. Gaussian 98. Gaussian 98. Gaussian, Inc. Gaussian98 is designed to model a broad range of molecular systems http://gears.aset.psu.edu/hpc/software/compchem/

73. C&EN 970512 - Computational Chemistry Impact May 12, 1997. Copyright © 1997 by the American Chemical Society. COMPUTATIONALCHEMISTRY IMPACT. From the ACS meeting. computational chemistry is growing up. http://pubs.acs.org/hotartcl/cenear/970512/comp.html

May 12, 1997 COMPUTATIONAL CHEMISTRY IMPACT New developments in underlying software propel technology into activities spanning discovery cycle James H. Krieger From the ACS meeting Computational chemistry is growing up. No longer simply a rambunctious technology with promise, it is moving into the mainstream of the chemical enterprise. Meanwhile, a great deal of software development activity is being expended on the software firms' core computational chemistry programs. Indeed, new versions of many flagship software packages have just been released, and they and some entirely new programs are bringing new levels of capability, flexibility, speed, and accuracy to the application of the technology. On the business side, alliances in one form or another - both between software development companies and between those companies and their chemical and pharmaceutical industry customers - continue to grow. Such collaborations increasingly characterize the software development business. And what might be called consulting activities by the software firms have strongly taken root and are becoming more than an appendage to the software development part of the business, especially among the larger software companies. Michael J. Savage is president and chief executive officer of computational chemistry software developer Molecular Simulations Inc. (MSI), San Diego. As he puts it: "Computational chemistry is really becoming a tool that's a must-have tool rather than a nice-to-have tool."

74. Advanced Computational Chemistry Methods For Rational Drug Design Advanced computational chemistry Methods for Rational Drug Design. Thesetwo molecules are from recent computational chemistry studies http://www.cs.sandia.gov/HPCCIT/comp_chem.html

Advanced Computational Chemistry Methods for Rational Drug Design These two molecules are from recent computational chemistry studies at the Center for Computational Engineering at Sandia National Laboratories in Livermore, CA. The compound on the left is a metabolite of a powerful carcinogen that is formed in the cooking of red meat. Its molecular structure was determined using first-principles quantum chemical simulations running on the Intel Paragon massively parallel computer. The structure on the left is a DNA-RNA double helix in which an oxygen in the phosphate backbone has been replaced with a amide group. Such modified DNA strands are very promising for treating many diseases since they can bind specifically to certain genes and persist for long times in the body. Recent Accomplishments: Our massively parallel quantum chemistry program has been extended to include more accurate methods of calculating molecular energies and to include the effects of aqueous solvation. This parallel program, running on Sandia's Intel Paragon, has been applied to several real-world problems in medicinal chemistry including the studies of anticancer drugs, environmental carcinogens, and modified DNA molecules for "antisense" DNA therapy. This software is also being applied to chemical simulations in support of other DOE programs including the detoxification of organophosphate nerve gases, the energy conversion of chemical explosives, and the development of biosensors for chemical and biological warfare agents.

75. Periodic Table Of Computational Chemistry Translate this page Periodic table, showing which computational chemistry methods have parametersavailable for modeling each element. Periodic Table of Parameters. http://www.chamotlabs.com/cl/Freebies/Table/parameters-table.html

Periodic Table of Parameters This Periodic Table of the Elements serves as a guide to summarize which Force Fields ( FF ), Semiempirical Parameterizations ( Semi ), and ab initio Basis Sets ( Basis ) have been developed and are documented and available for modeling each element. Group 8 Alkali Metals Noble Gases H FF Semi Basis Alkaline Earth Metals Main Group He FF Basis Li FF Semi Basis Be FF Semi Basis B FF Semi Basis C FF Semi Basis N FF Semi Basis O FF Semi Basis F FF Semi Basis Ne FF Basis Na FF Semi Basis Mg FF Semi Basis Early Transition Metals Late Transition Elements Al FF Semi Basis Si FF Semi Basis P FF Semi Basis S FF Semi Basis Cl FF Semi Basis Ar FF Basis K FF Semi Basis Ca FF Semi Basis Sc FF Semi Basis Ti FF Semi Basis V FF Semi Basis Cr FF Semi Basis Mn FF Semi Basis Fe FF Semi Basis Co FF Semi Basis Ni FF Semi Basis Cu FF Semi Basis Zn FF Semi Basis Ga FF Semi Basis Ge FF Semi Basis As FF Semi Basis Se FF Semi Basis Br FF Semi Basis Kr FF Basis Rb FF Basis Sr FF Basis Y FF Semi Basis Zr FF Semi Basis Nb FF Semi Basis Mo FF Semi Basis Tc FF Semi Basis Ru FF Semi Basis Rh FF Semi Basis Pd FF Semi Basis Ag FF Semi Basis Cd FF Semi Basis In FF Semi Basis Sn FF Semi Basis Sb FF Semi Basis Te FF Semi Basis I FF Semi Basis Xe FF Basis Cs FF Basis Ba FF Basis Hf FF Semi Basis Ta FF Semi Basis W FF Semi Basis Re FF Basis Os FF Basis Ir FF Basis Pt FF Basis Au FF Basis Hg FF Semi Basis Tl FF Semi Basis Pb FF Semi Basis Bi FF Semi Basis Po FF Basis At FF Basis Rn Basis Fr Basis Ra Basis Rf Ha Sg Ns Hs Mt Noble Metals Lanthanide Series La FF Basis Ce Basis Pr Basis Nd FF Basis Pm Basis Sm Basis Eu FF Basis Gd FF Semi Basis Tb FF Basis Dy Basis Ho FF Basis Er Basis Tm Basis Yb FF Basis Lu FF Basis Actinide Series Ac Basis Th Basis Pa Basis U Basis Np Basis Pu FF Basis Am Cm Bk Cf Es Fm Md No Lr Return Backup level to Modeling Reference Page Link to

76. Computational Chemistry At OSC computational chemistry at OSC. Contents http://oscinfo.osc.edu/chemistry/

Computational Chemistry at OSC Contents: News Software Reference Back to OSC Technical Information Server News August 15, 2002 Currently, g98 versions A.11, A.9, and A.7 have a large memory overhead of approximately 70Mw on the origin. The queue vmem limit in the PBS batch script should be at least 70Mw greater than the Gaussian %mem value in the g98 input file. August 8, 2002 Babel version 1.6 has been installed on oscbw.osc.edu. babel is the command. July 18, 2002 AMBER version 7 has been installed on oscbw.osc.edu. May 14, 2002 NWChem 4.1 has been installed on coe3.osc.edu in /local/NWChem. April 5, 2002 NWChem 4.0.1 has been installed on coe3.osc.edu in /local/NWChem. March 18, 2002 AMBER version 7 has been installed on the Origin 2000. See Using AMBER 7 on the Origin 2000. January 2002 COLUMBUS 5.8.1 has been installed on oscbw.osc.edu in /usr/local/Columbus/Columbus.5.8. January 2002 Jmol version 1 has been installed on the Origin 2000. The previous version, 0.6.1, animates normal modes significantly faster. December 2001 COLUMBUS 5.8.1 has been installed on coe3.osc.edu in /local/columbus. OSC invites friendly users to test this version.

77. OUP: Computational Chemistry: Grant computational chemistry. Guy chemistry). Contents/contributors. Introduction;1 Quantum mechanics; 2 Molecular mechanics; 3 computational chemistry; http://www.oup.co.uk/isbn/0-19-855740-X

VIEW BASKET Quick Links About OUP Career Opportunities Contacts Need help? oup.com Search the Catalogue Site Index American National Biography Booksellers' Information Service Children's Fiction and Poetry Children's Reference Dictionaries Dictionary of National Biography Digital Reference English Language Teaching Higher Education Textbooks Humanities International Education Unit Journals Law Medicine Music Oxford English Dictionary Reference Rights and Permissions Science School Books Social Sciences World's Classics UK and Europe Book Catalogue Help with online ordering How to order Postage Returns policy ... Table of contents Computational Chemistry Guy H. Grant , Lecturer in Biochemistry, University College, Dublin, and W. Graham Richards , Reader in Computational Chemistry, Physical Chemistry Laboratory, University of Oxford 0-19-855740-X Publication date: 30 March 1995 98 pages, numerous line illustrations, 246mm x 189mm Series: Oxford Chemistry Primers Search for titles in the same series Ordering Individual customers order by phone, post, or fax Teachers in UK and European schools (and FE colleges in the UK): order by phone, post, or fax

78. KLUWER Academic Publishers | Computational Chemistry Modern Techniques in computational chemistry MOTECC 1989 Enrico Clementi November1989, ISBN 9072199-05-7, Hardbound Price 305.50 EUR / 386.50 USD / 233.25 http://www.wkap.nl/home/topics/F/5/6/

Title Authors Affiliation ISBN ISSN advanced search search tips Home Browse by Subject ... Analytical Chemistry Computational Chemistry Sort listing by: A-Z Z-A Publication Date Biological and Artificial Intelligence Systems Enrico Clementi, S. Chin September 1988, ISBN 90-72199-02-2, Hardbound Price: 279.50 EUR / 354.00 USD / 213.25 GBP Add to cart Computational Approaches in Supramolecular Chemistry Georges Wipff March 1994, ISBN 0-7923-2767-5, Hardbound Printing on Demand Price: 350.00 EUR / 442.00 USD / 266.75 GBP Add to cart Computer Simulation of Biomolecular Systems Theoretical and Experimental Applications Volume 3 Wilfred F. van Gunsteren, Paul K. Weiner, Anthony J. Wilkinson November 1997, ISBN 90-72199-25-1, Hardbound Price: 396.00 EUR / 501.00 USD / 302.25 GBP Add to cart Computer Simulation of Biomolecular Systems Theoretical and Experimental Applications Volume 1 Wilfred F. van Gunsteren, Paul K. Weiner February 1989, ISBN 90-72199-03-0, Hardbound Out of Print Computer Simulation of Biomolecular Systems Theoretical and Experimental Applications Volume 2 Wilfred F. van Gunsteren, Paul K. Weiner, Anthony J. Wilkinson January 1994, ISBN 90-72199-15-4, Hardbound

79. A Computational Chemistry Primer computational chemistry, A computational chemistry Primer. by PeterTaylor, SDSC. In the past two decades, computational chemistry http://www.sdsc.edu/GatherScatter/GSwinter96/taylor1.html

COMPUTATIONAL CHEMISTRY [Contents] [Next Article] A Computational Chemistry Primer by Peter Taylor, SDSC In the past two decades, computational chemistry has emerged as a successful subdiscipline of chemistry that supplements traditional laboratory experiments, as well as extending and validating theoretical methods. This issue of Gather/Scatter is devoted to computational chemistry at SDSC, both its application to different fields of chemistry and its ongoing development. At its most fundamental, computational chemistry applies the basic equations of quantum mechanics to chemical systems, known as ab initio quantum chemistry. Using the most elaborate ab initio methods, researchers can predict bond lengths in small molecules, vibrational frequencies, binding energies, and heats of reaction to accuracies comparable to experimental methods. Ab initio methods with somewhat lower accuracy can be applied to molecules with 30 or 40 atoms. To treat even larger systems, semiempirical methods modify or augment the quantum-mechanical equations with experimental data. This issue describes how researcherssuch as Steve Gronert (page 7) in organic chemistry and Mark Gordon (page 10) in inorganic chemistryhave applied these methods to a variety of chemical problems. The size of system that can be treated entirely by first principles is constantly increasing, partly because computer performance is constantly improvingcomputational chemists have always been prodigious users of computer timebut mainly because researchers have continued to develop more efficient algorithms. Among the researchers developing new methods here are William Goddard (page 6) and Birgitta Whaley (page 9). Their efforts include methods that scale better to larger system sizes than current methods do as well as ongoing work in implementing quantum-chemical methods on parallel architectures.

80. Computational Chemistry In The 1950s computational chemistry in the 1950s. 15 Since then, the use of symbolicalgebra in computational chemistry has been slow in coming. http://www.chem.yorku.ca/profs/pritchard/PAPERS/history.html

Published in Computational Chemistry in the 1950s Huw O. Pritchard , Distinguished Research Professor Emeritus Department of Chemistry, York University, Toronto, Canada M3J 1P3 huw@yorku.ca To mark half a century of computational quantum chemistry, this account recalls some computer experiments in Manchester, 1951-1960 " ... whether we last the night or no, I'm sure it's always touch and go." Dylan Thomas, "Eli Jenkins' Prayer" Longuet-Higgins' antipathy towards computers in chemistry at that time is well known, a ), could not possibly provide the same insight into atomic and molecular structure as one could derive from an orbital picture; b hence, I suspect that this initiative came from M. G. Evans. Within a few months, Longuet-Higgins left for a Chair of Theoretical Physics in London, and shortly thereafter for one in Theoretical Chemistry in Cambridge. Meanwhile, Frank Sumner, without guidance and finding his project intractable, came to me and asked if I would help; he provided me with a big fat Programmer's Manual and we got down to it together. Lacking much progress, we soon sought help from Alan Turing and Tony Brooker in the Computing Machine Laboratory and they advised us, rightly of course, to forget the contour integrals and attack the eigenvalue problem head-on. It seemed obvious at the time that we should make use of symmetry in order to reduce the sizes of the secular determinants that we wished to solve, but this led to the determinants being unsymmetric. Brooker was writing a Lanczos algorithm to reduce a matrix to its characteristic polynomial

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