61. Computational Chemistry Resources computational chemistry on the Web. Richard Bader s Atoms in Molecules . AMSOL, a semiempirical solvation model. computational chemistry at the CSC, Finland. http://chemistry.umeche.maine.edu/Fort/Goodcomp.html

Computational Chemistry on the Web Richard Bader's "Atoms in Molecules" AMSOL, a semi-empirical solvation model Beowulf clusters for chemists BioSym Corporation, Molecular Modeling Software Cambridge Scientific - Molecular Modeling and Drawing Software Computational Chemistry at the CSC, Finland Computational Chemistry Mailing List and Archive, OSC Cornell Theory Center DeFT: a density functional program by Alain St Amant GAMESS, for ab inito and semi-empirical MO calculations GAMESS for PCs; Alex Granowsky at Moscow State Hyperchem Modeling Software Journal of Computer-Aided Molecular Design Journal of Molecular Modeling MacroModel, a program for molecular mechanics and dynamics Molecular Modeling at the NIH PCMODEL, molecular mechanics software for PCs RasMol, a free graphics program for molecular visualization Chime, a browser add-in for molecular structures (free) SPARTAN, software for ab initio , semi-empirical, and DFT calculations XMol, a free molecular visualization program for UNIX computers AMBER, a molecular dynamics program Molecular Modeling at UMaine This page last modified 11:43 AM on Friday August 11th, 2000.

62. 5th Canadian Computational Chemistry Conference - Home CCCC5 is the continuation of a series of meetings held every three years intended to foster the excellence of computational chemistry in Canada. http://www.chem.utoronto.ca/symposium/cccc5/

C C C C 5 - 2003 New and important information for attendees and presenters Click Here Daily program now availible in pdf format - click here CCCC5 is the continuation of a series of meetings held every three years intended to foster the excellence of computational chemistry in Canada. One of the principal goals of the conference is to highlight the impact of computational chemistry in academia, industry and society. As in the previous incarnations of this meeting, a program covering major new directions in research and applications of the computational discipline has been put together, with a special emphasis on computational chemistry applied to biophysics and material science. For this purpose, we have prepared a program of speakers actively involved in developing new methods and applications of high performance computing in chemistry and related areas. The meeting will be held on the campus of the University of Toronto, with inexpensive rooms available in nearby hotels at special rates. Toronto is an exciting, diverse city with many attractions, ranging from excellent museums to fine dining. Since Toronto is the largest urban centre in Canada, travel to and from the city is easy and relatively inexpensive. The costs of the meeting are modest (all figures in Canadian dollars): Students/Post-docs: $100 (early) - $130 (After June 1)

63. Theoretical And Computational Group Welcome to Theoretical and computational chemistry in Crete (TCCC) or (TC3) Department of Chemistry (DoC), University of Crete http://tccc.iesl.forth.gr/

Welcome to T heoretical and C omputational C hemistry in C rete (TCCC) or Department of Chemistry (DoC) , University of Crete (UoC) and Institute of Electronic Structure and Laser - (IESL) FO undation for R esearch and T echnology H ellas (FORTH) Location Where we are People, Projects, Facilities, Publications Local Resources Announcements Courses, Seminars, Workshops TWO years of APPLIED MOLECULAR SPECTROSCOPY - EPEAEK (1998-2000) Please send your comments here, using mailto: Web site is maintained by SCF Last modifIed: Thur Dec 05 17:34:34 EET 2002

64. Arbeitsgruppe computational chemistry der Gesellschaft Österreichischer Chemiker. 1130 Ulrich Jordis. Chemiedatenbanken in Östereich. computational chemistry. http://phoenix.tuwien.ac.at/compuchem/

Arbeitsgruppe "Computational Chemistry" der Gesellschaft Österreichischer Chemiker Um aktuellen Entwicklungen Rechnung zu tragen wurden im Jahr 1999 die Arbeitsgruppen "Theoretische Chemie" und "EDV in der Chemie" zur neuen Arbeitsgruppe "Computational Chemistry" vereinigt. SAX, Univ.Doz. Dr. Alexander Institut für Chemie Universität Graz Strassoldogasse 10, A-8010 Graz Tel.: 0316/380-5513 Fax: 0316/380-9140 email : alexander.sax@kfunigraz.ac.at JORDIS, A.o. Prof. Dr. Ulrich Institut für Organische Chemie Technische Universität Wien Getreidemarkt 9, A-1060 Wien Tel.: 01/58801-15460 Fax: 01/58801-15499 email: ujordis@pop.tuwien.ac.at Zielsetzungen der Arbeitsgruppe Kontakte zu verwandten Fachgruppen (u.a. die Fachgruppen "Theoretische Chemie" und "CIC Chemie - Information - Computer" der GDCh, der ACS Division of Computers in Chemistry) Veranstaltung von Vorträgen und Fortbildungskursen Schwerpunkt Chemie Information: Literatur- Struktur- Reaktions- Fakten- und Patentdatenbanken für österreichische Chemiker: Information, Koordination (z.B. Konsortium Digitale Bibliothek) und Ausbildung

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

66. Commodity Cluster Computing For Computational Chemistry DHPC Technical Report DHPC073. Commodity Cluster Computing for computational chemistry. 3. System Requirements for computational chemistry. http://www.dhpc.adelaide.edu.au/reports/073/html/dhpc-073.html

DHPC Technical Report DHPC-073 Commodity Cluster Computing for Computational Chemistry K.A. Hawick , D.A. Grove , P.D. Coddington M.A. Buntine Department of Computer Science, University of Adelaide, Adelaide, SA 5005, Australia Department of Chemistry, University of Adelaide, Adelaide, SA 5005, Australia khawick@cs.adelaide.edu.au, mark.buntine@adelaide.edu.au 21 January 2000 Keywords: Computational chemistry, Beowulf cluster, cluster computing, parallel computing, performance benchmarks Outline: Abstract 1. Introduction 2. Beowulf Clusters 3. System Requirements for Computational Chemistry ... References Abstract: Access to high-performance computing power remains crucial for many computational chemistry problems. Unfortunately, traditional supercomputers or cluster computing solutions from commercial vendors remain very expensive, even for entry level configurations, and are therefore often beyond the reach of many small to medium-sized research groups and universities. Clusters of networked commodity computers provide an alternative computing platform that can offer substantially better price/performance than commercial supercomputers. We have constructed a networked PC cluster, or Beowulf, dedicated to computational chemistry problems using standard ab initio molecular orbital software packages such as Gaussian and GAMESS-US.

67. Dictionary Of Computational Chemistry NIU Electronic Conferenceshosted by. the Trinity University Cheminformatics Site. (formerly the NIU Cheminformatics Site). Electronic computational chemistry Conferences (ECCC) http://www.shef.ac.uk/misc/personal/ch1mg/dict/

Next: Contents Dictionary of Computational Chemistry Martin Grayson Contents Introduction A AMBER - Assisted Model Building with Energy Refinement ... About this document ... Martin Grayson Tue Nov 25 13:54:09 GMT 1997

68. Computational Chemistry Software Pittsburgh Supercomputing Center Search Site Map Help Contacts, computational chemistry software. Ab initio conventional; http://www.psc.edu/general/software/categories/computational_chemistry.html

69. 2.8 Case Study Computational Chemistry 2.8 Case Study computational chemistry. Computational techniques are being used increasingly as an alternative to experiment in chemistry. http://www-unix.mcs.anl.gov/dbpp/text/node22.html

Next: 2.9 Summary Up: 2 Designing Parallel Algorithms Previous: 2.7 Case Study: Floorplan Optimization 2.8 Case Study: Computational Chemistry Our third case study, like the first, is from computational science. It is an example of an application that accesses a distributed data structure in an asynchronous fashion and that is amenable to a functional decomposition. 2.8.1 Chemistry Background Computational techniques are being used increasingly as an alternative to experiment in chemistry. In what is called ab initio quantum chemistry Plate 6 shows a molecular model for the active site region in the enzyme malate dehydrogenase, a key enzyme in the conversion of glucose to the high-energy molecule ATP. This image is taken from a simulation of the transfer of a hydride anion from the substrate, malate, to a cofactor, nicotinamide adenine diphosphate. The two isosurfaces colored blue and brown represent lower and higher electron densities, respectively, calculated by using a combined quantum and classical mechanics methodology. The green, red, blue, and white balls are carbon, oxygen, nitrogen, and hydrogen atoms, respectively. Fundamental to several methods used in quantum chemistry is the need to compute what is called the Fock matrix , a two-dimensional array representing the electronic structure of an atom or molecule. This matrix, which is represented here as

70. ECCC7 - Electronic Computational Chemistry Conference - April 2001 The Seventh Electronic computational chemistry Conference (ECCC7) was held from April 2 through April 30, 2001, entirely on the Internet at http//eccc7.cooper http://www.cooper.edu/engineering/chemechem/ECCC7/

The Seventh Electronic Computational Chemistry Conference (ECCC7) was held from April 2 through April 30, 2001, entirely on the Internet at http://eccc7.cooper.edu . The conference was hosted by the Chemistry Department , the Computer Center and the School of Engineering of the Cooper Union for the Advancement of Science and Art The ECCC's are multidisciplinary and cover all aspects of computational chemistry, biology, and chemical engineering, as well as computational atomic and molecular physics. Participants were able to view articles and discuss them entirely through a web browser. A history of the ECCC is accessible here. The conference discussions are not archived, but the following list of links to offsite presentations has been preserved. Also, authors who subsequently published their work in the Internet Journal of Chemistry have an IJC link placed after the authors' names. Please note that although all abstracts of all presentations were peer-reviewed, only those presentations which were subsequently published in IJC were completely peer-reviewed. The ECCC7 Scientific Organizing Committee consisted of: Robert Topper, Cooper Union (Chair)

71. Institution Authentication Form Masters Degree in computational chemistryMasters Degree in computational chemistry Michigan State University. A. OVERVIEW I. Faculty with professional interests in computational chemistry http://journals.ohiolink.edu/cgi-bin/sciserv.pl?collection=journals&journal=0192

72. Michael Bukatin - Papers In Computational Chemistry My Papers in computational chemistry. The following papers result from my work under the supervision of Dr. Alex Rashin on continuum http://www.cs.brandeis.edu/~bukatin/chem.html

My Papers in Computational Chemistry The following papers result from my work under the supervision of Dr. Alex Rashin on continuum-based models of hydration and their applications, and, in particular, on computational methods of constructing the water accessible Richards-Connolly molecular surface. Alexander A. Rashin, Michael A. Bukatin. A View of Thermodynamics of Hydration Emerging from Continuum Studies Biophysical Chemistry A.A. Rashin, M.A. Bukatin, J. Andzelm, A.T. Hagler. Incorporation of Reaction Field Effects into Density Functional Calculations for Molecules of Arbitrary Shape in Solution Biophysical Chemistry Alexander A. Rashin, Michael A. Bukatin. Magnitude of Hydration Entropies of Nonpolar and Polar Molecules The Journal of Physical Chemistry Alexander A. Rashin, Michael A. Bukatin. Calculations of Hydration Entropies of Alkali and Halide Ions Based on the Continuum Approach The Journal of Physical Chemistry Alexander A. Rashin, Michael A. Bukatin. Continuum-Based Calculations of Hydration Entropies and the Hydrophobic Effect The Journal of Physical Chemistry Back to Mishka's home page

73. Chem2Pac Homepage A computational chemistry Integrator The Ultimate Windows Text Editor for Chemists. It is intended to be a kind of computational chemistry integrator. http://www.ifi.unicamp.br/gsonm/chem2pac/

A Computational Chemistry Integrator The Ultimate Windows Text Editor for Chemists current version 3.6.1 - the second public release You are the visitor since 5th May, 1999 Last updated September the 1st, 1999 Best Viewed in 800x600 true colo r Please cite Chem2Pac if you happen to use it: Chem2Pac: A Computational Chemistry Integrator for Windows. It has been a challenge to develop a program like Chem Pac . It is intended to be a kind of computational chemistry integrator. I first imagined it as a text editor, but not a simple one: it would be nice to have a multiple document interface, molecular rendering, jobs submitted (to MOPAC, for instance) and results collected, manipulation of compressed (ZIP) files, Babel conversion, FTP features, etc. Fortunately, I have been able to implement all these features and also some other. Chem Pac is still under development and in the near future will have features for Gamess users.

74. Chemistry At UCLA, Theoretical-Computational THEORETICAL AND computational chemistry AT UCLA. The department has a rich array of research projects in theoretical and computational http://www.chem.ucla.edu/dept/TheoryComp.html

THEORETICAL AND COMPUTATIONAL CHEMISTRY AT UCLA The department has a rich array of research projects in theoretical and computational chemistry in physical chemistry and in biochemistry, inorganic chemistry and organic chemistry. Brief summaries of the faculty and research programs are given on this page. For additional information, call 310-825-3150 or e-mail chair@chem.ucla.edu. Physical Chemistry Emily A. Carter B.S., University of California, Berkeley; Ph.D., California Institute of Technology Ab initio molecular dynamics (AIMD), kinetics, and energetics for surface chemistry of semiconductors, metals, and metal-ceramic interfaces. Development of hybrid quantum mechanics methods. Pseudospectral local correlation, embedding techniques, adaptive mesh. AIMD, density functional theory-tight binding theory for transition metals. William M. Gelbart B.S., Harvard University; Ph.D., University of Chicago Theory of light scattering and optical properties of simple fluids; orientational order in flexible polymers and liquid crystals; statistical thermodynamics of surfactant solutions, micro-emulsions, and interfaces; elastic and strength properties of composite materials. Daniel Kivelson A. B., M.S., PhD. Harvard University

75. Bioscience Division | Worldview Fosters research at the interface of biology, chemistry, physics, and computational biology to create and discover frontier science and technology that benefit national security, public health, and the environment. http://bioscience.lanl.gov/

HOME SCIENCE Research Programs and Facilities DIVISION LEADERSHIP ... JOB OPENINGS Bioscience Division integrates biology, chemistry, physics, and computational sciences to build a strong scientific and technological base for addressing the complex problems that face the nation. Operated by the University of California for the National Nuclear Security Administration , of the US Department of Energy Contact us: Bioscience Webmaster Last Modified: April 1, 2004

76. IUPUI Chemistry Homepage Graduate Programs. Undergraduate Programs. Information. Facilities. chemistry Club. News Events. Home. Positions Available. ACS Central Regional Meeting 2004. http://chem.iupui.edu/

Welcome Research Courses Graduate Programs Welcome Research Courses Graduate Programs ... Insite

77. CSB And PBI Redirect Page, LLNL Please click here for the Division of computational Systems Biology (compbio). Please click here for the Physical Biosciences Institute (PBI). http://gutenberg.llnl.gov/~colvin/

Please click here for the Please click here for the Physical Biosciences Institute (PBI) All work at LLNL is done under the auspices of the U.S. Department of Energy , contract W-7405-ENG-48. Material on this web site is There is more information in the

78. Computer Chemistry Center FAU logo, JPEG 6k. COMPUTER chemistry CENTER University of ErlangenNuremberg. http://www.chemie.uni-erlangen.de/ccc/

C OMPUTER C HEMISTRY C ENTER University of Erlangen-Nuremberg General People Research Conference ... Internal Address Links Computer-Chemie-Centrum 91052 Erlangen Germany Phone: +49(0) 9131 85 26582 Fax: +49(0) 9131 85 26565 Travel information WWW mail access service Chemistry homepage Institutes: Inorganic chemistry Organic chemistry Physical and theoretical chemistry Pharmacy and food chemistry ... University homepage Updated January 16, 2003, N.J.R. van Eikema Hommes

79. CSC - Chemistry Welcome to the chemistry pages of CSC. From CSC chemistry pages you can find information about chemistry services of CSC. We provide http://www.csc.fi/chem/index.phtml.en

Contacts Feedback Index Search ... Scientist's interface CSC - Chemistry Chemistry mainpage Bulletin board Programs Databases Courses and events ... Contacts Welcome to the Chemistry pages of CSC From CSC - Chemistry pages you can find information about chemistry services of CSC. We provide a wide selection of chemistry programs and databases on our servers. Most of the services are free for Finnish academic researchers but require a user account at CSC. In addition to software and hardware resources the chemistry services of CSC include application support and training Please contact us if you have any questions or suggestions related to the chemistry services of CSC. Last modified: March 26, 2004 10:30:55

80. Physical Chemistry I Translate this page http://www.pc.chemie.tu-darmstadt.de/

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