81. WORKING PARTY ON COMPUTATIONAL CHEMISTRY News and Views Calendar of Events Directory of European Computational Chemists New Database of European Computational Chemists Job sites http://newton.phy.bme.hu/chem/wpcc/

Working Party on Computational Chemistry of the Federation of European Chemical Societies A FECS - Working Party remailer homepage is also available here. Introduction Organisation News and Views ... Advertisements Editor: Prof. Fernando M.S. Silva Fernandes (Portugal) Technical Editor: (Hungary)

82. Redirect An outline of a course in computational chemistry. Includes exercises in conformational search, molecular dynamics, visualization, and databases. http://www.ch.cam.ac.uk/SGTL/

Silicon Graphics Teaching Laboratory University of Cambridge Department of Chemistry REDIRECT: http://www.ch.cam.ac.uk/cil/SGTL/ You will be automatically redirected in five seconds Information provided by webmaster@ch.cam.ac.uk

83. ECCC - Electronic Computational Chemistry Conference http://eccc.monmouth.edu/cgi-bin/discus/discus.cgi

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84. Computational Chemistry A comprehensive list of journals known to publish articles about computational chemistry, even when the main focus of the journal is not computational chemistry. http://www.ch.cam.ac.uk/c2k/cj/comp.html

Computational Chemistry University of Cambridge Department of Chemistry Chemistry 2000 Chemistry Journals ... teaching Computational Accounts of Chemical Research Acta Chimica Slovenica Anales de Quimica Annual Reports: Section C (physical chemistry) ... Chemical Innovation (formerly CHEMTECH) (ceased publication December 2001) Chemical Papers (Chemicke Zvesti; published under the auspices of the Slovak Academy of Sciences, the Slovak Chemical Society and the Faculty of Chemistry, Tomas Bata University, Zlin) Chemical Reviews Chemical Society Reviews Chemicke Listy Chemistry - A European Journal ... Chemistry in Britain (became Chemistry World in January 2004) Chemistry International Chemistry Letters Chemistry World Chemistry: an Indian Journal ... ChemNetBase On line chemical information Chemometrics and Intelligent Laboratory Systems Chemtracts ChemWeb PrePrint Server Chimia ... Computers and Chemistry (Ceased Publication 2002) Computing and Science and Engineering Computing and Visualization in Science Croatica Chemica Acta Doklady Chemistry ... European Chemistry Chronicle (January 2005) Faraday Discussions Faraday Transactions (Now part of PCCP International Journal of Quantum Chemistry International Journal of Scientific Research Internet Electronic Journal of Molecular Design ... Internet Journal of Chemistry (no longer accepting submissions) Journal of Biomolecular Structure and Dynamics Journal of Chemical Education Journal of Chemical Information and Modeling Journal of Chemical Theory and Computation ... Journal of the Royal Society, Interface

85. OUP: Computational Chemistry: Grant computational chemistry. Guy H. Grant and W. Graham Richards. Price £10.99 (Paperback) 019-855740-X Publication date 30 March 1995 http://www.oup.co.uk/isbn/0-19-855740-X

NEVER MISS AN OXFORD SALE (SIGN UP HERE) VIEW BASKET Quick Links About OUP Career Opportunities Contacts Need help? News 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 Online Products Oxford English Dictionary Reference Rights and Permissions Science School Books Social Sciences Very Short Introductions World's Classics Advanced Search UK and Europe Book Catalogue Help with online ordering How to order Postage Returns policy ... Table of contents Free online access to the Oxford Dictionary of National Biography To find out more visit www.oxforddnb.com Computational Chemistry Guy H. Grant and W. Graham Richards 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 Comment on this title Ordering Individual customers may: order by phone, post, or fax

86. 2000 GRC On Computational Chemistry computational chemistry. Queen s College Oxford England July 27, 2000. Terry Stouch, Chair B. Brooks, M. Zerner, Vice-Chairs http://www.grc.uri.edu/programs/2000/compchem.htm

Computational Chemistry Queen's College Oxford England July 2-7, 2000 Terry Stouch , Chair B. Brooks M. Zerner , Vice-Chairs APPLICATIONS: APPLY ONLINE Presentation of a Poster counts heavily in acceptance. Please include your poster abstract with your application. Postdocs and Grad Students are encouraged to apply - but will only be accepted if they present a Poster Please complete the "activities" section. SPONSORS: Hewlett Packard Chemical Computing Group MDL Information Systems, Inc. Sun Novartis Pharmaceutical Corporation Janssen Pharmaceuticals Boehringer Ingelheim Pharma Kg Tripos Molecular Simulations, Inc. Smithkline Beecham Pharmaceuticals Rohm and Haas Cray Inc. Silicon Graphics, Inc. Schering Plough Research Pharmacia and Upjohn Astra Zeneca Compaq Amgen Pfizer Genentech, Inc. Merck and Company, Inc. Glaxo Wellcome, Inc. Congenomics Moldyn, Inc. Schrodinger, Inc. Semichem, Inc. Parke-Davis Pharmaceuticals Dupont Pharmaceuticals Bristol-Myers Squibb PROGRAM: Sunday 2 July Afternoon Arrival and Check-in Welcome reception (Hewlett Packard, sponsor) Dinner Proceed to Lecture Hall School of Geography Sunday 2 July Evening Drug Design Welcome Discussion Leader: Don Boyd (Indiana U.-Purdue U., Indianapolis)

87. Wiley InterScience: Journal Home - Journal Of Computational Chemistry Publishes original articles on ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, statistical mechanics, cheminformatics, biomolecular structure prediction, molecular design, and bioinformatics. http://www3.interscience.wiley.com/cgi-bin/jhome/33822

@import url(http://download.interscience.wiley.com/freeflow/css/wis.standards.css); Skip to Content If you are seeing this message, you may be experiencing temporary network problems. Please wait a few minutes and refresh the page. If the problem persists, you may wish to report it to your local Network Manager. It is also possible that your web browser is not configured or not able to display style sheets. In this case, although the visual presentation will be degraded, the site should continue to be functional. We recommend using the latest version of Microsoft or Mozilla web browser to help minimise these problems. Home Chemistry Computational Chemistry and Molecular Modeling Journal of Computational Chemistry See Also: Journal of Computational Chemistry 1980-1995 Get Sample Copy Recommend to Your Librarian Save Title to My Profile ... Set E-Mail Alert var homepagelinks = new Array( new Array("Journal Home","/cgi-bin/jhome/33822",""), new Array("Issues","/cgi-bin/jtoc/33822/",""), new Array("Early View","/cgi-bin/jeview/33822/","e"), new Array("","","s"), new Array("Product Information","/cgi-bin/jabout/33822/ProductInformation.html",""), new Array("Editorial Board","/cgi-bin/jabout/33822/EditorialBoard.html",""), new Array("For Authors","/cgi-bin/jabout/33822/ForAuthors.html",""), new Array("Subscribe","/jcatalog/subscribe.jsp?issn=0192-8651",""), new Array("Advertise","/cgi-bin/jabout/33822/Advertise.html",""), new Array("Contact","/cgi-bin/jabout/33822/Contact.html",""), new Array("Online Submission","http://jcc-wiley.manuscriptcentral.com",""), new Array("","","x") ); writeJournalLinks("", "33822");

88. 2004 GRC On Computational Chemistry computational chemistry is the study of molecular systems by computational The field of computational chemistry has had extensive impact in the areas of http://www.grc.uri.edu/programs/2004/compchem.htm

Computational Chemistry July 4-9, 2004 Holderness School Plymouth, NH Chair: William C Swope Vice Chair: Wilfred F Van Gunsteren Computational chemistry is the study of molecular systems by computational techniques. These techniques include quantum chemistry, molecular dynamics and Monte Carlo, combinations of them, and, more recently, data mining and informatics. The field of computational chemistry has had extensive impact in the areas of drug design, materials science, environmental chemistry and chemical engineering. This meeting is for leaders in the field of computational chemistry algorithm development and those engaged in its application to important scientific and technological problems. The development of new and efficient algorithms that enable us to address larger and more diverse types of materials and phenomena, together with the greater availability of low cost computing, have caused a large increase in the use of computational chemistry techniques in areas such as computational biology and nanotechnology. The 2004 conference will not only continue its traditional emphasis (applications of computational chemistry to biological phenomena), it will also expand its scope to include topics not previously addressed, such as those related to molecular bio-nanotechnology and environmental computational chemistry. A number a experimentalists have also been invited to challenge the theoretical chemistry community with new and interesting problems in technologically significant and fundable areas.

89. Martin Group: New Homepage (CSS, SSI, No Frames) Weizmann Institute logo, Theoretical/computational chemistry (Martin group) The theoretical/computational chemistry group (est. http://theochem.weizmann.ac.il/

Theoretical/Computational Chemistry ( Martin group) Department of Organic Chemistry Faculty of Chemistry Weizmann Institute of Science Re ... Israel Navigation bar: Opening screen Martin's homepage Group members Computing gear ... Intranet server Web-manuals: Keywords IOPs Comments to: Gershom Martin In memoriam Chava Lifshitz (1936 2005) The theoretical/computational chemistry group (est. 1996) is engaged in methodological and applied research in the area of molecular quantum chemistry. Our main areas of interest are (a) the development and validation of accurate theoretical thermochemistry methods (such as W1 and W2 theory ) on the one hand, and (b) the exploration of reaction mechanisms by means of ab initio and density functional methods, with particular reference to homogenous catalysis by late transition metal complexes. Subsidiary research interests include (but are not limited to) basis set development and theoretical vibrational spectroscopy beyond the harmonic approximation. Contact: Jan M.L. Martin Department of Organic Chemistry Weizmann Institute of Science 76100 Re h ovot, Israel

90. 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

91. The Karuso Group - Home Page Organic synthesis, NMR spectroscopy, computational chemistry, ecology, microbiology and biochemistry. http://www.chem.mq.edu.au/~vislab/index.html

ank you for visiting the web pages of the Karuso Research Group in the Department of Chemistry Macquarie University . We are located centrally in the lower North Shore of Sydney NSW Australia . The campus is set in bushland and the Chemistry Department is at the gateway to the Macquarie Research Park . Built in 1997/8, the Chemistry Building is well equipped with modern labs and excellent research infrastructure. News Congratulations to Andrew Piggott on making the cover of Combinatorial Chemistry and High Throughput Screening with his review on chemical proteomics and reverse chemical proteomics. Peter Karuso has been awarded the in literature by the RACI for the best paper in 2003. PhD Scholarships for international students are now available. Download application forms from here . Australian students can apply for APA, APAI or RAACE Scholarhips. General information for these and other Scholarship forms for RAACE and iMURS and can be found here . Fill in the forms labelled "all Scholarships". Honours Scholarships ($5000) for 2005 are available for Australian students with a BSc (or equivalent) in Chemistry and a GPA of 3.8 (or better). Please contact the Department for more information.

92. Master's Degree In Computational Chemistry - Index Master s degree and Graduate Diploma in computational chemistry via the internet Recently one of our M Sc students who comes to computational chemistry http://www.smps.ntu.edu.au/msc/

Master's degree and Graduate Diploma in Computational Chemistry via the internet Important Announcement. It is with some regret, that we announce that the M Sc in Computational Chemistry and Graduate Diploma in Computational Chemistry will no longer be offered from any of the participating universities from 2002. No new students will be admitted into the course from the beginning of 2002. Existing students will be fully supported in completing the course. The prime reason is that two of the staff involved are approaching retirement and we want to ensure that all students in the program can complete their studies. To do this it was necessary to stop the student intake in the very near futurefrom the beginning of this year. We leave the rest of this site up for the benefit of existing students and for general interest. The Masters course involves work using the web at the student's home site, followed by a short research project. The Graduate Diploma course is identical with the exclusion of the research project. History and Staff Involved.

93. Journal Of Theoretical And Computational Chemistry (JTCC) Covers the development of fundamental theoretical methodology and computational algorithms to extensive numerical applications to specific scientific problems ranging from gasphase to condensed phase, and to biological systems. http://www.worldscinet.com/jtcc/jtcc.shtml

News New Journals Browse Journals Search ... Chemistry Journal of Theoretical and Computational Chemistry (JTCC) The Journal of Theoretical and Computational Chemistry (JTCC) is an international interdisciplinary journal, aimed at providing comprehensive coverage on the latest developments of research in the ever-expanding area of theoretical and computational chemistry and their applications to broad scientific fields spanning physics, chemistry, biology, materials, and so on. More News Watch this space for news on JTCC. Feature Articles (Free Online Sample Issue) Vol. 3, No. 4 (December 2004) Research Articles Theoretical Investigation on Energy Gap of Fluorene-Thiophene Copolymer P. Poolmee and S. Hannongbua Mechanistic Study Of HIV-1 Reverse Transcriptase at the Active Site Based On QM/MM Method Thanyada Rungrotmongkol et al. Coupling Protein Dynamics to Reaction Center Electron Density in Enzymes: An Electronic Protein Promoting Vibration in Human Purine Nucleoside Phosphorylase Joshua S. Mincer et al. Entropy-Enthalpy Compensation Behavior Revisited William R. Kirk

94. Introduction To Computational Chemistry It is now easy enough to do computational chemistry that you do not have to know The term computational chemistry is usually used when a mathematical http://www.sci.muni.cz/~physics/CC/compchem.htm

Introduction to Computational Chemistry David Young E-mail dyoung@asc.edu Division of University Computing 144 Parker Hall Auburn University Auburn, AL 36849 Table of Contents Introduction Ab Initio Semiempirical Modeling the solid state ... Further information Introduction Recent years have seen an increase in the number of people doing theoretical chemistry. Many of these newcomers are part time theoreticians, who work on other aspects of chemistry as well. This increase has been facilitated by the development of computer software which is increasingly easy to use. It is now easy enough to do computational chemistry that you do not have to know what you are doing to do a computation. As a result, many people don't understand even the most basic description of how the calculation is done and are therefore sucessufully doing a lot of work which is, frankly, garbage. Many universities are now offering classes, which are an overview of various aspects of computational chemistry. Since we have had many people wanting to start doing computations before they have had even an introductory course, this document has been written as step one in understanding what computational chemistry is about. Note that this is not intended to teach the fundamentals of chemistry, quantum mechanics or mathematics, only most basic description of how chemical computations are done. The term

95. Linux4Chemistry - Linux Software For Chemistry: Molecular Modeling, Visualizatio computational chemistry software package with GUIs for both GLUT and GTK+, computational chemistry package designed to run on highperformance parallel http://zeus.polsl.gliwice.pl/~nikodem/linux4chemistry.html

Links for Chemists Chemistry section of the WWW Virtual Library Virtual Library Science Chemistry : Software: Linux4Chemistry This page is maintained by Nikodem Kuznik. All comments, suggestions, updates and new urls should be e-mailed to Nikodem Kuznik Not sure about the availability 2 Dimensional Finite Difference Hartree-Fock Program a numerical Hartree-Fock program for diatomic molecules. ABINIT ABINIT is a package for First-Principles calculations of the electronic structure of solids and molecules. It uses a plane-wave basis set and several different types of norm-conserving pseudopotentials, and will soon be functional with PAW pseudopotentials as well. ABINIT can calculate total energies and band structures, relax geometries, but also do linear-response calculations of phonons, perturbations with respect to strains, and electric fields. (GNU/GPL) [added 2/4/2004] achemso Package which formats the Bibliography according to the standards of the American Chemical Society (LaTeX/BibTeX). [added 2/17/2001] ADF the Amsterdam Density Functional program system for high-quality computational chemistry research. The two main programs are ADF, for molecules, and BAND for periodic structures: polymers, slabs, and crystals. Several smaller utility and property programs are available for pre- and post-processing data of the main calculations.

96. Institut Für Organische Chemie Marine natural products. New antimalarial agents. Tropical Plant Compounds. Neurodegeneration. Natural product synthesis. computational chemistry. http://www-organik.chemie.uni-wuerzburg.de/ak_bring/index.html

97. SpringerLink - Publication Publishes papers in all fields of theoretical chemistry, computational chemistry, and modeling. http://link.springer.de/link/service/journals/00214/

Articles Publications Publishers Home Publication Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta) Publisher: Springer-Verlag GmbH ISSN: 1432-881X (Paper) 1432-2234 (Online) Subject: Biomedical and Life Sciences Chemistry and Materials Science Physics and Astronomy Issues in bold contain content you are entitled to view. Online First Volume 113 Number 5 / June 2005 Number 4 / May 2005 Number 3 / April 2005 Number 2 / March 2005 ... Request a sample Volume 112 Numbers 5-6 / December 2004 Number 4 / September 2004 Number 3 / July 2004 Number 2 / May 2004 ... Number 1 / April 2004 Volume 111 Numbers 2-6 / March 2004 Number 1 / February 2004 Volume 110 Number 6 / December 2003 Number 5 / December 2003 Number 4 / November 2003 Number 3 / October 2003 ... Request a sample Volume 109 Number 6 / July 2003 Number 5 / June 2003 Number 4 / May 2003 Number 3 / April 2003 ... Number 1 / February 2003 Volume 108 Number 6 / December 2002 Number 5 / November 2002 Number 4 / October 2002 Number 3 / October 2002 ... Number 1 / July 2002 Volume 107 Number 6 / June 2002 Number 5 / May 2002 Number 4 / April 2002 Number 3 / March 2002 ... Number 1 / December 2001 Volume 106 Number 6 / November 2001 Number 5 / October 2001 Number 4 / September 2001 Number 3 / July 2001 ... Numbers 1-2 / June 2001 Jump to volumes: Most Recent 105 to 98 97 to 90 First page Previous page Next page Last page Jump to Volumes Most Recent 105 to 98 97 to 90 Linking Options About This Journal Editorial Board Manuscript Submission Quick Search

98. Computational Chemistry And Molecular Physics Group, U. Helsinki computational chemistry AND MOLECULAR PHYSICS GROUP. Laboratory of Physical Chemistry, Department of Chemistry, University of Helsinki http://cc.oulu.fi/~jvaara/

COMPUTATIONAL CHEMISTRY AND MOLECULAR PHYSICS GROUP Laboratory of Physical Chemistry Department of Chemistry University of Helsinki Part of the Finnish Center of Excellence in Computational Molecular Science Group members Alumni and degrees What we do ... University of Helsinki NEW! Seminars: KCCP, Kumpula Computational Chemistry and Physics Winter School in Theoretical Chemistry Positions NEW! Contact information Group Members: Dr. Juha Vaara (university lecturer, group leader) Dr. Pekka Manninen (postdoc, currently in Aarhus, Denmark) Dr. Michal Straka (postdoc) M.Sc. Matti Hanni (Ph.D. student, Oulu) M.Sc. Teemu S. Pennanen (Ph.D. student, Oulu) M.Sc. Ville Weijo (Ph.D. student) Mr. Juho Lintuvuori (M.Sc. student) Mr. Teemu O. Pennanen (M.Sc. student) Alumni and degrees: Mr. Matti Hanni (M.Sc. in 2004) Mr. Juha-Heikki Kantola (M.Sc. in 1998) Dr. Pekka Manninen (Ph.D. in 2004) Dr. Perttu Lantto (M.Sc. in 1998; Ph.D. in 2002) Mr. Teemu S. Pennanen (M.Sc. in 2004) Dr. Rodolfo Romero (postdoc in 2003-2004, jointly with Prof. Pekka Pyykkö; research visitor in August 2005) What we do We carry out both fundamental and applied theoretical and/or computational research of atomic and molecular properties in the presence of external electromagnetic fields . In particular, we are interested in the

99. Jerome Baudry's Page. Molecular Modeling, Drug Design Applications of molecular modeling and computational chemistry to biophysics of large, integrated biosystems. http://www.ks.uiuc.edu/~jerome/

Jerome Baudry Our research IN THE NEWS Present position: Senior Research Scientist School of Chemical Sciences Computer Applications and Network Services Noyes Lab, Room 150 University of Illinois at Urbana-Champaign e-mail : jerome@scs.uiuc.edu See Resume (updated May 2004) E-mail at Beckman: jerome@ks.uiuc.edu Education: December 1997 : Ph.D., Molecular Biophysics (Tres Honorable avec Felicitations du Jury - summa cum laude). Title : Theoretical study of H-bonded systems : from peptide dynamics to the function of Bacteriorhodopsin Paris-6 University, France. Under supervision of Prof. Jeremy C. Smith and Prof. Paul Vigny. Research Interests: Computational Chemistry, Drug Design and Molecular Modeling of Biomolecules. Functional Genomics/Proteomics: from protein sequence to function and structure. Structure and Function of an integral functional biomolecular unit in its natural environemnt. Free Energy Calculations. Computational drug discovery: Combinatorial library design, diversity/similarity characterization, binding site characterization, virtual docking, QSAR and HT-'Binary'-QSAR. Links to public and private biotech sites.

100. SpringerLink - Publication Publishes articles on Life Science Modeling (including QSAR, data mining/bioinformatics, structure and substructure search), Materials Modeling, New Methods, and computational chemistry in an interdisciplinary manner and within very short publication times. http://link.springer.de/link/service/journals/00894/tocs.htm

Articles Publications Publishers Home Publication Journal of Molecular Modeling Publisher: Springer-Verlag GmbH ISSN: 1610-2940 (Paper) 0948-5023 (Online) Subject: Biomedical and Life Sciences Chemistry and Materials Science Issues in bold contain content you are entitled to view. Online First Volume 11 Number 3 / June 2005 Number 2 / March 2005 Number 1 / February 2005 Request a sample Volume 10 Numbers 5-6 / December 2004 Number 4 / August 2004 Number 3 / June 2004 Number 2 / April 2004 ... Number 1 / February 2004 Volume 9 Number 6 / December 2003 Number 5 / October 2003 Number 4 / August 2003 Number 3 / June 2003 ... Number 1 / February 2003 Volume 8 Number 12 / December 2002 Number 11 / November 2002 Number 10 / October 2002 Number 9 / September 2002 ... Number 1 / January 2002 Jump to volumes: Most Recent 7 to 4 3 to 1 First page Previous page Next page Last page Jump to Volumes Most Recent 7 to 4 3 to 1 Linking Options About This Journal Editorial Board Manuscript Submission Quick Search Search within this publication...

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