Geometry.Net - Basic_C: Computational Chemistry

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

Extractions: 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.
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/
Theoretical/Computational Chemistry Group
http://theochem.weizmann.ac.il/
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
3rd Southern School On Computational Chemistry
Committee. Program. Hotel. Archive. Registration. Contact. Welcome.
http://sscc.ccmsi.us/
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

Extractions: Admissions People Research Postgraduate Research ... Home 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.
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
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

Extractions: 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
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/

Extractions: 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
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
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

Extractions: 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
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/
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

Extractions: May 12, 1997 James H. Krieger 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."
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

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

Extractions: 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 Guy H. Grant , Lecturer in Biochemistry, University College, Dublin, and W. Graham Richards , Reader in Computational Chemistry, Physical Chemistry Laboratory, University of Oxford
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/
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

Extractions: COMPUTATIONAL CHEMISTRY [Contents] [Next Article] 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.
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

Extractions: 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

A B C D E F G H I J K L M N O P Q R S T U V W X Y Z

61-80 of 119 Back | 1 | 2 | 3 | 4 | 5 | 6 | Next 20