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

4. 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).

5. 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

6. 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.

7. ACCVIP: The Computational Chemistry Via The Internet Project Welcome to the ACCVIP Australian computational chemistry via the Internet Project. Index. Project Aims. computational chemistry 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.

8. 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

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

9. 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.

10. 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

11. CCL Home Home Page. computational chemistry List. Resource for Computational Chemists. Discussions on chemistry software, data, conferences 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.

12. 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

13. 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

14. 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

15. Minnesota Computational Chemistry quantum photochemistry, quantum thermochemistry, multiscale methods, solvation, simulations, environmental and biological chemistry, catalysis, combustion http://comp.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

16. Comp.chem.umn.edu/WWW/CompChem/CChem.html More results from comp.chem.umn.edu Welcome to the CCL Website! The computational chemistry List (CCL) was established on January 11, 1991, as an independent electronic forum for chemistry researchers and educators from http://comp.chem.umn.edu/WWW/CompChem/CChem.html

17. CCL -- Computational Chemistry Archives computational chemistry Archives. Welcome! Welcome to the computational chemistry Archives. Please feel free to browse. We are http://ccl.osc.edu/ccl/cca.html

Computational Chemistry Archives Welcome! Welcome to the Computational Chemistry Archives. Please feel free to browse. We are also asking you for your contributions. Please contribute material so other people can use it, and be grateful. There are files available on the following topics: Archived Messages from the Computational Chemistry Mailing List Sets of Data for use with computational chemistry programs Documents describing various methods, approaches, standards, and so on Hardware Platforms of use to computational chemists Information about the conferences, mailing lists, e-mail addresses, software packages, etc. Conferences relevant to Comp. Chem. ordered by date. Instructions on using the archives and the mailing list Job Positions , both available and wanted and consulting. Periodicals of interest to computational chemists Legislative information and alerts Software of use to computational chemists Quantum Chemistry Program Exchange (QCPE) Information and Catalog ACS Symposium: Internet for the Practicing Chemist Text-Processing style sheets for LaTeX, bibTeX, ChemTeX and so on You can search the archives using a WWW-accessible Search Engine . It is as powerful as the old

18. Journals.wiley.com/0192-8651/ journals.wiley.com/jcc/ More results from journals.wiley.com CCCBDB computational chemistry Comparison and Benchmark DatabaseIdealgas thermochemistry. Comparisons between theory and experiment. http://journals.wiley.com/0192-8651/

19. Mathematical Challenges From Theoretical/Computational Chemistry MATHEMATICAL CHALLENGES FROM THEORETICAL/computational chemistry. Committee on Mathematical Challenges from computational chemistry 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

20. Hackberry.chem.niu.edu70/0/ECCC/homepage.html hackberry.chem.niu.edu70/0/ECCCinformation.html More results from hackberry.chem.niu.edu WebMO computational chemistry on the WWW WebMO is a World Wide Web-based interface to computational chemistry packages. Simple enough for undergraduate computational chemistry curriculum. http://hackberry.chem.niu.edu:70/0/ECCC/homepage.html

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