1. ACCVIP: The Computational Chemistry Via The Internet Project A set of webbased teaching modules. http://www.chem.swin.edu.au/

Welcome to the ACCVIP Australian Computational Chemistry via the Internet Project. This has developed from the CAUT Computational Chemistry Project which was funded by the Australian Government in 1995. Index Project Aims Computational Chemistry teaching modules Computational Chemistry resources on the Web Freely available Demonstration Module M Sc in Computational Chemistry (Partially via the Internet) Electronic papers about the project presented at conferences Chemistry-related web browser tests Related Computational Chemistry course materials; Stereochemistry Basic Molecular Modelling for HES2520 students Other pages on this server Biomolecular Chemistry Division of RACI formerly Medicinal and Agricultural Division of RACI Contact Margaret Wong for more information.

2. CCL Home A resource for computational chemists. Discussions on chemistry software, data, conferences, jobs, quantum chemistry, molecular mechanics, molecular dynamics, QSAR, molecular graphics, molecular modeling, and associated archives http://www.ccl.net/chemistry/

Page supported by: http://www.ccl.net/chemistry/index.shtml CCL Home About CCL Rules Instructions Contributing Material ... Send E-mail to CCL Administrators Welcome to the CCL Website! If you have problems sending mail to the list of subscribers or to CCL administrators, please use the CCL MAIL WEB FORM . It skips the agressive spam filters. Please suggest improvements, report deficiences, bad links, etc. We also do not mind receiving praise when deserved CHECK IT OUT!!! Greylisting to fight spam http://www.ccl.net/cca/software/UNIX/greylisting/README.shtml Updating RedHat Linux without pain with yum http://www.ccl.net/cca/software/UNIX/updating-redhat-with-yum/index.shtml How to back-up your data on the DVD-R, DVD+R, and DVD+RW with the Sony DRU-510A http://www.ccl.net:/cca/software/ UNIX/Sony_DRU-510A_DVD+RW_burner/README-DRU-510A.shtml Installing webmail (squirrelmail) on RedHat Linux 9 to access your e-mail via browser http://www.ccl.net/cca/software/UNIX/webmail-on-redhat/README.shtml Updating RedHat Linux without pain with apt http://www.ccl.net/cca/software/UNIX/updating-redhat/index.shtml

3. Computational Chemistry Resources On The WWW Directory of links related to computational chemistry. Offers several tutorials for understanding the basics of molecular structure and molecular modeling http://www.chem.swin.edu.au/chem_ref.html

WWW Computational Chemistry Resources This list of resources is designed to provide computational chemists, students and other people interested in the CAUT Computational Chemistry project with a list of useful web sites related to computational chemistry and molecular modelling This list is not intended to be a definitive list of chemistry pages on the web, but rather to provide links to some of the more most useful sites on the Web. Please let us know of any changes or suggestions for this list. The resources are divided into: General chemistry Chemistry education Computational chemistry Resources Molecular modelling ... The URL update form Interesting general chemistry resources The Australian Chemistry Network Beilstein Information Systems The Free University, Berlin Chemistry Index (very comprehensive) The Yahoo Chemistry Index Chemistry Databases Links for Chemists; University of Liverpool including World Wide Web Virtual Library: Chemistry The Information Retrieval in Chemistry The SDSU Chemistry Information Reference Silicon Graphics' Chemistry and Biological Sciences resources WebElements - The periodic table via WWW MIME types for Chemistry Network Science - an electronic journal for those in the chemical, pharmaceutical and biotechnology industries

4. Mathematical Challenges From Theoretical/Computational Chemistry A report published by the National Research Council, National Academy Press, Washington, DC 1995. http://www.nap.edu/readingroom/books/mctcc/

MATHEMATICAL CHALLENGES FROM THEORETICAL/COMPUTATIONAL CHEMISTRY Committee on Mathematical Challenges from Computational Chemistry Board on Mathematical Sciences and Board on Chemical Sciences and Technology Commission on Physical Sciences, Mathematics, and Applications National Research Council National Academy Press Washington, D.C. 1995 National Academy of Sciences All rights reserved here Notice ... Chapter 4: Mathematical Research Opportunities from Theoretical/Computational Chemistry (by section) Chapter 5: Cultural Issues and Barriers to Interdisciplinary Work Chapter 6: Conclusions and Recommendations Afterword Glossary ... Report Home Page

5. NIST Computational Chemistry Group Group involved in the development of databases and systematic testing, evaluation and benchmarking of quantum chemistry methods to establish the accuracy, reliability, applicability and relative merits of different computational tools and approaches for different problems. http://www.nist.gov/compchem/

var ol_width=25; NIST Computational Chemistry Group Anne M. Chaka, Leader (click on a person for more information) Physical and Chemical Properties Division, 838.06 National Institute of Standards and Technology Mail Stop 8380 Gaithersburg, MD 20899-8380 Phone Fax Email: anne.chaka -at- nist.gov People Postdoctoral Opportunities (August 1 application deadline) About the Group Software/databases: NIST Computational Chemistry Comparison and Benchmark Database ( CCCBDB NIST SickList Database for quantum chemistry PC/Windows program for computing vibrational levels for non-harmonic potentials ( Perl script thermo.pl to compute ideal-gas thermodynamic functions (also available as on-line cgi Spectra of Diatomic Molecules by K. Huber and G. Herzberg (included in the NIST webbook Australian index of www sites (no connection with NIST) ( link Documents relating to quantum chemistry: Tutorial on quantum chemistry, by M. S. Gordon Vision 2020 " roadmap for computational chemistry (1999) Computational Thermochemistry: Prediction and Estimation of Molecular Thermodynamics , edited by K. K. Irikura and D. J. Frurip (

6. Ecce: Extensible Computational Chemistry Environment Graphical user interface for Linux/Solaris/IRIX with visualization tools and a data management framework for setting up, submitting, and analyzing computational chemistry calculations. http://ecce.emsl.pnl.gov/

Download Contact Us Index Search: Home About Ecce Use Ecce Support Current Version Ecce v3.2.3 is now available! Download Ecce Returning User Download Information Release Notes July 28, 2005: Ecce v3.2.3 production version released. See Download Ecce February 9, 2005: Ecce online help available in PDF. See Ecce v3.2.2 User Manual (pdf) February 9, 2005: Ecce v3.2.2 production version released. July 8, 2004: Ecce v3.2.1 production version released. May 10, 2004: Ecce v3.2 production version released. General Features Support for building molecular models. Graphical user interface to a broad range of electronic structure theory types. Supported codes currently include NWChem Amica . Other codes are registered based on user requirements. Graphical user interface for basis set selection. Three-dimensional visualization and graphical display of molecular data properties while jobs are running and after completion. Molecular orbitals and vibrational frequencies are among the properties displayed. Support for importing results from NWChem Extensive web-based help The Ecce application software currently runs on Linux, Sun, and SGI workstations and is written in C++ using the X Window System Motif user interface toolkit and OpenGL graphics. Ongoing development is extending Ecce to support the setup and analysis of molecular dynamics simulations and specifically the

7. Computational Chemistry Resources On The WWW Directory of links related to computational chemistry. Offers several tutorials for understanding the basics of molecular structure and molecular http://tmsyn.wc.ask.com/r?t=an&s=hb&uid=24312681243126812&sid=343126

8. EPSRC National Service For Computational Chemistry Software EPSRC National Service for computational chemistry was set up to provide software, specialist consultation, computing resources and software training to http://www.nsccs.ac.uk/

skip to: page content links on this page site navigation footer (site information) EPSRC National Service for Computational Chemistry Software Links Home General Information Services ... Home Home Home Related Link EPSRC Imperial College London The Columbus Cluster NSCCS Literature Citation Problems on Columbus - where to get help Click here for information LATEST NEWS ON NS CCS GRANT ANNOUNCEMENT AND MEETING The grant for the EPSRC National Service for Computational Chemistry Software has been renewed. Click here to read more Opterons ready for use The new hardware is now available on the Columbus Cluster via 2 new queues (replacing the existing lx queue) - and Click here for a list of software packages available on the Opteron Cluster. Click here for further details of the queues. Registered users can look at the lx.doc file in $CHEM/doc/lx on Columbus for more information. Click here for more Service news Printer friendly version Welcome The EPSRC National Service for Computational Chemistry Software (NS CCS ) provides software specialist consultation computing resources and software training to support UK academics working across all fields of chemistry. Any researcher eligible to apply for an EPSRC grant can apply for resources.

9. What Is Computational Chemistry? What is computational chemistry? http://tmsyn.wc.ask.com/r?t=an&s=hb&uid=24312681243126812&sid=343126

10. Computational Chemistry List A resource for computational chemists. Discussions on chemistry software, data, conferences, jobs, quantum chemistry, molecular mechanics, molecular http://tmsyn.wc.ask.com/r?t=an&s=hb&uid=24312681243126812&sid=343126

11. REVIEWS IN COMPUTATIONAL CHEMISTRY REVIEWS IN computational chemistry with inclusive pagination preformatted for easy use; Meet the editors Crossword puzzle for computational chemists http://chem.iupui.edu/~boyd/rcc.html

REVIEWS IN COMPUTATIONAL CHEMISTRY A book series of leading research reviews and tutorials covering the methods of quantum chemistry, force fields, molecular mechanics, molecular simulations, molecular modeling, molecular design, informatics (cheminformatics), materials modeling, and other topics of interest to scientists who want to use computers to advance chemical science. Contents of Volumes 1-18 List of chapters and authors Supplementary materials Send e-mail to authors Ordering information and ISBN numbers The next generation Questions answered Overview of this website Mission and scope of book series Reviewers' comments about the books Information for potential authors Other interesting tidbits Author and subject indexes of each volume Citations to each chapter with inclusive pagination pre-formatted for easy use Meet the editors Crossword puzzle for computational chemists Updated November 2002. Webmaster: Donald B. Boyd, Ph.D., Indiana University-Purdue University at Indianapolis (IUPUI), chem.iupui.edu

12. CCC - The Center For Computational Chemistry The Center for computational chemistry seeks to develop theorectical and computational methods through mathematical models for describing and http://tmsyn.wc.ask.com/r?t=an&s=hb&uid=24312681243126812&sid=343126

13. Gordon Conferences On Computational Chemistry Gordon Research Conference on computational chemistry MEPNDDOFFPLSDFTMOANNGAMC GUIMMPCACPKSCFGTOSMILESMDPDB Welcome. Regardless of whether you http://chem.iupui.edu/rcc/grccc.html

Gordon Research Conference on Computational Chemistry ...MEP NDDO FF PLS DFT MO ANN GA MC... ...GUI MM PCA CPK SCF GTO SMILES MD PDB Welcome. Regardless of whether you have attended a Gordon Research Conference (GRC) on Computational Chemistry in the past or might attend one in the future, this website is designed for you. How to help the conference: A letter from the Chairs History of the conference Programs and registration lists of past conferences, conference reports, and photo album The next conference Updated November 2002. Webmaster: Donald B. Boyd, Ph.D., Indiana University-Purdue University at Indianapolis (IUPUI), chem.iupui.edu

14. The Chemistry Development Kit Open source Java computational chemistry package which supports chemical structure drawing and the graphical layout of 2D chemical structures. http://cdk.sourceforge.net/

15. GAMESS Home Page OSC's computational chemistry List Archives OSC's Other Sites of Interest http://tmsyn.wc.ask.com/r?t=an&s=hb&uid=24312681243126812&sid=343126

16. Wiley InterScience :: Session Cookies Journal of computational chemistryPublishes original articles on ab initio and semiempirical quantum mechanics, density functional theory, molecular mechanics, molecular dynamics, http://www3.interscience.wiley.com/cgi-bin/jtoc?ID=33822

17. Welcome To Hypercube 20 Years Of Molecular Modeling Producer of HyperChem, a molecular modeling package for windows and HyperNMR, a program for prediction of onedimensional NMR spectra. http://tmsyn.wc.ask.com/r?t=an&s=hb&uid=24312681243126812&sid=343126

18. CCCBDB Computational Chemistry Comparison And Benchmark Database Compares experimental properties of small gas phase molecules with properties computed using a variety of ab initio methods. http://srdata.nist.gov/cccbdb/

19. Minnesota Computational Chemistry Minnesota computational chemistry Home Page. Chemical Physics Scientific Computation Computational Neuroscience Chemical Biology http://comp.chem.umn.edu/

M innesota C omputational C hemistry ( The MC Group ) Recent Research NETSteps News MC Program ... Elizabeth Ambrose Amin Metalloprotein and nanoparticle modeling, force field design, QSAR/QSPR methods, pharmacophores, hybrid QM/MM, charged particles, data mining group Chris Cramer "We Model Everything." group Jiali Gao Molecular simulation, hybrid QM/MM methods, enzyme reactions. group Ilja Siepmann Monte Carlo algorithms, transferable potentials for phase equilibria, supercritical fluid extraction, chromatography. group Don Truhlar Quantum mechanical effects in reaction dynamics, quantum photochemistry, quantum thermochemistry, multi-scale methods, solvation, simulations, environmental and biological chemistry, catalysis, combustion, nanoscience, neurochemistry. group Darrin York Linear-scaling electronic structure, hybrid QM/MM, many-body force fields, molecular simulation, enzyme reactions. group

20. Wavefunction, Inc. With stateof-the-art visualization and sophisticated computational algorithms, Spartan provides pharmaceutical and biotechnology http://tmsyn.wc.ask.com/r?t=an&s=hb&uid=24312681243126812&sid=343126

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