1. Computational Chemistry Resources On The WWW WWW computational chemistry Resources. computational chemistry resources. ACS Division of Compu/ters in Chemistry ACS Division of Physical Chemistry. 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

2. CCC - The Center For Computational Chemistry The Center for computational chemistry seeks to develop theorectical and computational methods through mathematical models for describing and understanding the movement and function of electrons http://zopyros.ccqc.uga.edu/

3. 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 HES2505students Other pages on this server Biomolecular Chemistry Division of RACI formerly Medicinal and Agricultural Division of RACI Contact Margaret Wong for more information.

4. 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! Thank you CCL Supporters How can you support CCL CCL is now located at the Science Computing Facility at the College of Science of the University of Notre Dame in Indiana. If you have problems sending mail to the list, please contact the list administrator directly at and send a copy of your message. It will be eventually resent. Since we are getting a lot of spam mail, we had to blacklist many addresses which originate spam. You can check blacklisted subnets at http://www.ccl.net/spammers.txt (watch, it is several Megabytes). We do admit (and apologize) that most of these addresses are the victims of crackers who used machines in the ajacent subnet to send spam. Even if your address is on the list, you are probably a victim as we all are. The list is ordered by IP address. Please tell us if your address is there, and we will promptly remove it. Note, if you are using some popular mail service, which was compromized by the bad guys at some point, it may be blacklisted, and your messages to CCL may be rejected. Let us know about it (at ) and we will remove your address from the blacklist.

5. Jobs Jobs. computational chemistry List. Position announcements submitted to computational chemistry List are considered very effective tool by people who use it. http://www.ccl.net/chemistry/announcements/jobs/index.shtml

Page supported by: http://www.ccl.net/chemistry/announcements/jobs/index.shtml CCL Jobs Conferences upcoming conferences Jobs positions open ... resumes (positions wanted) Job offered list Submitting your entry: If you want to add your announcement to this file, send mail to: Jan Labanowski or his coworkers ( jobs@ccl.net ). If this address bounces for you (we have strict anti-spam filters installed, and sometimes they reject mail of people whose addresses are similar to those used by spammers) please send your e-mail to: jlabanow@nd.edu Please use only PLAIN TEXT no MS-WORD, RTF, or HTML when submitting announcements! This service is free and your support is welcome!!! Please help me in keeping this file up to date by informing me when the entries are out of date (e.g., if you find out that the position has been filled or cancelled). Jan Labanowski jobs@ccl.net Please support this service Position announcements submitted to Computational Chemistry List are considered very effective tool by people who use it. If you are a person who is looking for a job, please mention that you learned about the position from CCL Web Site

6. Journal Of Computational Chemistry http://www.interscience.wiley.com/jpages/0192-8651

7. NetSci's Science Center: Computational Chemistry NetSci's Science Center computational chemistry. Quantitative Structure Activity Relationships (QSAR) Molecular Modeling and the Design of Dopamine D2 Partial Agonists, Georgia B. McGaughey* and Richard E. Mergers and Alliances Within computational chemistry, Allen B. Richon, Molecular http://www.netsci.org/Science/Compchem

NetSci's Science Center: Computational Chemistry Quantitative Structure Activity Relationships (QSAR) Molecular Modeling and the Design of Dopamine D Partial Agonists , Georgia B. McGaughey* and Richard E. Mewshaw, Wyeth-Ayerst Research Laboratories (Published May, 1998). QuaSAR-Binary: A New Method for the Analysis of High Throughput Screening Data , Paul Labute, Chemical Computing Group (Published May, 1998). QSAR Challenges and Opportunities: A Commentary , Eugene Coats, Amylin Pharmaceuticals (Published January, 1996). An Introduction to QSAR and Drug Design , David Bevan, Virginia Polytechnic Institute and State University (Published January, 1996). An Introduction to QSAR Methodology , Allen B. Richon (Network Science Corporation) and Stanley S. Young (Glaxo Wellcome Research) (Published October, 1997). Interpretative Neural Networks for QSAR , James H. Wikel*, Ernst R. Dow, and Michael Heathman, Eli Lilly and Company (Published March, 1996). A New QSAR Algorithm Combining Principal Component Analysis with a Neural Network: Application to Calcium Channel Antagonists, Vellarkad N. Viswanadhan*, Geoffrey A. Mueller, Subhash C. Basak, and John N. Weinstein* (Published January, 1996).

8. Mathematical Challenges From Theoretical/Computational Chemistry A report published by the National Research Council, National Academy Press, Washington, D.C. 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

9. Computational Chemistry On The Sony PlayStation2 computational chemistry on the Sony PlayStation2. In the News. Introduction. The landscape of highperformance computing for chemical simulation is constantly changing. but equally important is http://spawn.scs.uiuc.edu/research/sonyps2/ps2project.htm

Computational Chemistry on the Sony PlayStation2 In the News News-Gazette, February 13, 2002 CPU Magazine, June, 2002 Introduction The landscape of high-performance computing for chemical simulation is constantly changing. Up to at least the 1960’s, the expense of computing equipment led researchers to a model where a few powerful computers were shared among many research groups. The workstation revolution, which was in full force by the 1980’s allowed much research to be carried out on computers housed within a research group, allowing greater autonomy in deciding how to allocate resources. Perhaps the most important development in the last decade has been the introduction of Beowulf clusters. This model capitalizes on commodity off-the-shelf (COTS) hardware components to provide unprecedented computer performance at a price reflecting the enormous sales volume of x86 processors and affiliated peripherals. The Beowulf model is now being embraced by national supercomputer centers, leading to a scenario where theoretical chemistry research groups commonly maintain 16-32 node clusters

10. Humboldt Research Conference On Computational Chemistry Veliko Turnovo, Bulgaria; 30 October 3 November 2002. http://humboldt-conference.chem.uni-sofia.bg/

11. 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 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 (February 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 to compute ideal-gas thermodynamic functions (now 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 (

12. CCL Home Home Page. computational chemistry List. Resource for Computational Chemists. Discussions on chemistry software, data, conferences, jobs, quantum chemistry, molecular mechanics, molecular dynamics http://server.ccl.net/chemistry

Page supported by: http://server.ccl.net/chemistry/index.shtml CCL Home About CCL Rules Instructions Contributing Material ... Send E-mail to CCL Administrators Welcome to the CCL Website! Thank you CCL Supporters How can you support CCL CCL is now located at the Science Computing Facility at the College of Science of the University of Notre Dame in Indiana. If you have problems sending mail to the list, please contact the list administrator directly at and send a copy of your message. It will be eventually resent. Since we are getting a lot of spam mail, we had to blacklist many addresses which originate spam. You can check blacklisted subnets at http://www.ccl.net/spammers.txt (watch, it is several Megabytes). We do admit (and apologize) that most of these addresses are the victims of crackers who used machines in the ajacent subnet to send spam. Even if your address is on the list, you are probably a victim as we all are. The list is ordered by IP address. Please tell us if your address is there, and we will promptly remove it. Note, if you are using some popular mail service, which was compromized by the bad guys at some point, it may be blacklisted, and your messages to CCL may be rejected. Let us know about it (at ) and we will remove your address from the blacklist.

13. REVIEWS IN COMPUTATIONAL CHEMISTRY REVIEWS IN computational chemistry. Meet the editors; Crossword puzzle for computational chemists. Copyright © 19952002. All rights reserved. http://chem.iupui.edu/~boyd/rcc.html

14. CUC3 Home Page Features theoretical research and modelling on a range of topics in theoretical and quantum chemistry, condensed matter physics, surface science and statistical mechanics. http://www-theor.ch.cam.ac.uk/

The Cambridge University Centre for Computational Chemistry groups theoretically-minded members of the Cambridge Department of Chemistry in premises on the recently refurbished third floor of the Department. Around 50 members, comprising staff, research fellows, postdoctoral associates, postgraduate students, and visiting scientists from all over the world, work on many aspects of theoretical and computational chemistry. ab initio MD, as well as global optimization algorithms for the exploration of multi-dimensional energy surfaces. Aqueous CuII ion showing highest occupied molecular orbital. Instantaneous snapshot sampled from a spin polarized Car-Parrinello simulation. Image provided by Michiel Sprik Members Research Condensed Matter Theory Portfolio Partnership ... Information for current staff and students Information provided by webadmin@theor.ch.cam.ac.uk

15. Computational Chemistry List of excellent overviews on important computational chemistry topics. MicroElectronics new list cover all aspects of computational chemistry; however, before posting, contributors http://server.ccl.net/chemistry.html

Welcome to the CCL Website! Thank you CCL Supporters How can you support CCL CCL is now located at the Science Computing Facility at the College of Science of the University of Notre Dame in Indiana. If you have problems sending mail to the list, please contact the list administrator directly at and send a copy of your message. It will be eventually resent. Since we are getting a lot of spam mail, we had to blacklist many addresses which originate spam. You can check blacklisted subnets at http://www.ccl.net/spammers.txt (watch, it is several Megabytes). We do admit (and apologize) that most of these addresses are the victims of crackers who used machines in the ajacent subnet to send spam. Even if your address is on the list, you are probably a victim as we all are. The list is ordered by IP address. Please tell us if your address is there, and we will promptly remove it. Note, if you are using some popular mail service, which was compromized by the bad guys at some point, it may be blacklisted, and your messages to CCL may be rejected. Let us know about it (at ) and we will remove your address from the blacklist.

16. Minnesota Computational Chemistry Minnesota computational chemistry Home Page Scientific Computation. Computational Neuroscience. Chemical Biology Waves and Beams. Department of Chemistry. UMN Graduate School http://amsol.chem.umn.edu/

M innesota C omputational C hemistry ( The MC Group ) 6-31G AllStars Recent Research NETSteps News MC Program ... 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

17. CCCBDB Computational Chemistry Comparison And Benchmark Database Database of molecules with well established heat of formation, no atoms with atomic number greater than 17 (Chlorine,) and six or fewer heavy atoms and twenty or fewer total atoms. http://srdata.nist.gov/cccbdb/Default.htm

18. Wiley InterScience :: Session Cookies www3.interscience.wiley.com/cgibin/jhome/33822 More results from www3.interscience.wiley.com computational chemistry and Organic Synthesis computational chemistry and Organic Synthesis. These days computational chemistry is more or less the same, but with emphasis on the latter. http://www3.interscience.wiley.com/cgi-bin/jtoc?ID=33822

19. ECCC Forum The 9th Electronic computational chemistry Conference. A free, completely online conference in computational chemistry. March 2003. http://eccc9.cooper.edu/

Welcome to ECCC Forum Your browser does not support Frames. Therefore, navigation of ECCC Forum will not be aided by having a menu present at all times. The following is the menu made available to those with a frame-compatible browser: Top (Index) Instructions Formatting Troubleshooting ... User Profile Administration (Requires Frames) Click Here to Start

20. The Philosophy Of Computational Quantum Chemistry The Philosophy of Computational Quantum Chemistry. From Dr. Buyong Ma , Ph.D Dissertation of University of Georgia, March, 1995. The advances of computational approach to chemical problems are remarkable. The definition of computational chemistry is somewhat arbitrary and subjective there are three characteristics for computational chemistry A. obtaining chemical information http://alphanla.chem.uga.edu/~buyong/philo/philo.html

The Philosophy of Computational Quantum Chemistry From Dr. Buyong Ma , Ph.D Dissertation of University of Georgia, March, 1995 The advances of computational approach to chemical problems are remarkable. It has been gradually clear that computer may be the instruments of new experimental methodology, i.e., computer experiment, which means that computer together with appropriate software form a fundamental extension of our means to obtain experimental information[1,2]. The philosophical significance of such scientific practice, especially computational quantum chemistry, remains to be evaluated and appreciated. A careful examination of the newly advanced scientific discipline may enrich our understanding about some problems of philosophy of science, for instance, the relationship between theory and observation and cognitive models of science. Vise verse, a philosophical consideration of computational quantum chemistry might help us get fully appreciation about computational quantum chemistry. I. The theoretical nature of computational quantum Chemistry

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