1. Computational Chemistry Resources On The WWW WWW computational chemistry Resources. This list of resources is designed to provide computational chemists, students 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. Center For Computational Quantum Chemistry excellent overviews on important computational chemistry topics. MicroElectronics new list MicroElectronicsRequest http://zopyros.ccqc.uga.edu/

3. 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 While the CCL is located at the Ohio Supercomputer Center (OSC) , it now runs from a separate domain and enjoys new status as a separate program within the OSC parent organization. If you have problems sending mail to the list, please contact the list administrator directly at jkl@osc.edu 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 . 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 jkl@osc.edu

4. 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 Cereal Division of RACI Contact Margaret Wong for more information.

5. Jobs A free job listing service for computational chemistry professionals and employers. Also an area Category Science Chemistry Employment......Jobs. computational chemistry List. Position announcements submitted to ComputationalChemistry List are considered very effective tool by people who use it. http://www.ccl.net/chemistry/announcements/jobs/index.shtml

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: jkl@osc.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 . The service is still free (like all the best things in life). However

6. Computational Chemistry And Organic Synthesis A course to introduce computational chemistry to syntheticorganic chemists, who would like to understand why they got http://www.caos.kun.nl/~borkent/compcourse/comp.html

Note: the proper URL for this course is http://www.cmbi.kun.nl/tutorials/cheminf/mopac/comp.html . If you use a different (outdated) one, please update your link! Computational Chemistry and Organic Synthesis A course to introduce computational chemistry to synthetic-organic chemists, who would like to understand why they got the product they got and not (always) the compound they wanted. With emphasis on the Transition State (TS): how to construct it, characterize it, and compare it to other alternatives. Starting with conformational changes, and ending with 'real' reactions. (AMPAC5.0 GUI graphics) Introduction At the CAOS/CAMM Center we noticed an increasing interest, from synthetic chemists, for molecular modelling as a tool, next to spectroscopic and other physical techniques. Mostly what they are after is an explanation for experimental product ratios. This observation inspired us to compose a course on this subject, with emphasis on a practical approach and a minimum of mathematics or theory. Molecular modelling is interpreted here as the interactive combination of visualization and computational techniques, with emphasis on the former. These days

7. Minnesota Computational Chemistry Learn more about what Minnesota computational chemistry has to offer! http://comp.chem.umn.edu/

M innesota C omputational C hemistry ( The MC Group ) Chris Cramer "We Model Everything." group John Dahler Nonequilibrium statistical mechanics, kinetic theory of small molecules. 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 dynamics, chemical reactivity, multi-level quantum methods, solvation. group Darrin York Linear-scaling electronic structure, hybrid QM/MM, many-body force fields, molecular simulation, enzyme reactions. group Recent Research from the MC Group Learn more about what Minnesota Computational Chemistry has to offer! Related Links MC Software Directory Minnesota Supercomputing Institute ChemPortal Degree Programs Graduate Program in Physical Chemistry Graduate Program in Chemical Physics Graduate Studies in Scientific Computation Graduate Program in Computational Neuroscience Other Links Waves and Beams Weekly Physical Chemistry Department of Chemistry UMN Graduate School

8. 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@nist.gov People About the Group Recent publications Postdoctoral Opportunities 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 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 Computational Thermochemistry: Prediction and Estimation of Molecular Thermodynamics , edited by K. K. Irikura and D. J. Frurip ( errata Two lectures on Extracting Thermochemical Information from ab Initio Data ACS Symposium on Computational Thermochemistry Text (pdf) 16th IUPAC Conference on Chemical Thermodynamics (August 6-11, 2000) (

9. Computational Chemistry Veliko Turnovo, Bulgaria; 30 October 3 November 2002. http://humboldt-conference.chem.uni-sofia.bg/

10. ChemWeb.com -: Chemweb.Computational Chemistry Toolkit - Introduction a free web based resource for carrying out online semiempirical computational chemistry calculations Category Science Chemistry Computational......The Chemweb.computational chemistry Toolkit is a FREE resource forcarrying out semiempirical computational chemistry calculations. http://toolkit.chemweb.com/gamess/

The Chemweb.Com putational Chemistry Toolkit is a FREE NEW USERS , please go to OVERVIEW . After use, please contact us ( FEEDBACK ) with your experiences using the toolkit. FAQ Why can't I load the toolkit? Why do the structures returned by the calculations only contain single bonds? GAMESS, like most quantum chemical (as opposed to molecular mechanics) programs, deals with atoms and bond connectivities, not bond types. The structures returned are geometrically correct (within the limits of the semiempirical method), but the program draws no distinction between single and double bonds. Why has my molecule been reorientated? GAMESS attempts to convert molecules with a plane of symmetry into a standard orientation before performing calculations. Why are the calculations slow? Obviously, the speed will depend on the network traffic. The following generalisations can be made: The fewer atoms in the structure, the quicker the calculation Calculations involving molecules containing lighter atoms will typically converge faster than those with heavy atoms A realistic starting structure is a better starting point Symmetric, particularly planar, structures should be simpler to calculate

11. CCCBDB Computational Chemistry Comparison And Benchmark Database Compares experimental properties of small gas phase molecules with properties computed using a variety Category Science Chemistry Ab Initio and Density Functional...... http://srdata.nist.gov/cccbdb/

12. REVIEWS IN COMPUTATIONAL CHEMISTRY REVIEWS IN computational chemistry. A book series of leading researchreviews and tutorials covering the methods of quantum chemistry 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

13. Gordon Conferences On Computational Chemistry Gordon Research Conference on computational chemistry. MEPNDDOFFPLSDFTMOANNGAMC ..GUIMMPCACPKSCFGTOSMILESMDPDB Welcome. 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. 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

15. Welcome To The CCL Website! The computational chemistry List (CCL) was established on January 11, 1991, asan independent electronic forum for chemistry researchers and educators from http://ccl.osc.edu/chemistry.html

Welcome to the CCL Website! Thank you CCL Supporters How can you support CCL While the CCL is located at the Ohio Supercomputer Center (OSC) , it now runs from a separate domain and enjoys new status as a separate program within the OSC parent organization. If you have problems sending mail to the list, please contact the list administrator directly at jkl@osc.edu 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 . 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 jkl@osc.edu

16. CCL -- Computational Chemistry Archives computational chemistry Archives. Welcome! Welcome to the ComputationalChemistry 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

17. Liquid Crystal Group - Hamburg Homepage of the Liquid Crystal Group Hamburg, containing LiqCryst, the database of liquid crystalline compounds LiqCryst Online, free wwwbased access to LiqCryst Information on chiral liquid crystals, organic materials and glycolipids Pointers to conferences in carbohydrate chemistry, computational chemistry and material science. http://liqcryst.chemie.uni-hamburg.de

Visit us without frames (the layout with frames is MUCH better)

18. Index Of /arm03 Research (physical electrochemistry, fluorescence spectroscopy, Electrochemiluminescence (ECL) of polymers and computational chemistry). Personal homepage, but with polymer and ECL information. http://www.ed.ac.uk/~arm03

Index of /arm03 Name Last modified Size Description ... Parent Directory 18-Mar-2003 13:43 - frames/ 27-Nov-2001 13:43 - 26-Nov-2001 13:40 - Apache/1.3.26 Server at homepages.ed.ac.uk Port 80

19. Software Archive of chemistry software for Unix, MSDOS, Windows, Mac. Includes source code in most cases. http://www.ccl.net/cca/software/

Page supported by: Dr. Errol Lewars http://www.ccl.net/cca/software/index.shtml CCL software software AIX DEC-ALPHA LINUX ... ls-lR Name Last modified Size Description AIX 28-Mar-1999 15:01 Directory Software for AIX machines DEC-ALPHA 28-Mar-1999 15:01 Directory Software for DEC-Alpha machines 28-Mar-1999 15:01 Directory Software for HP-48G and GX calculat or LINUX 28-Mar-1999 15:01 Directory Software for Linux MAC 28-Mar-1999 15:01 Directory Software for Macintosh MS-DOS 28-Mar-1999 15:01 Directory Software for MS-Dos MS-WIN3 28-Mar-1999 15:01 Directory Software for Windows 3.* MS-WIN95-NT 28-Mar-1999 15:01 Directory Software for Windows 95 or NT OS-2 28-Mar-1999 15:01 Directory Software of OS-2 PERL 28-Mar-1999 15:01 Directory Perl scripts README 02-Dec-1995 12:00 Notice SGI 28-Mar-1999 15:01 Directory Software for SGI machines SOURCES 28-Mar-1999 15:01 Directory Source code SUN 28-Mar-1999 15:01 Directory Software for SUN workstations UNIX 28-Mar-1999 15:01 Directory Software for UNIX VMS 28-Mar-1999 15:01 Directory Software for VMS X-WINDOW 28-Mar-1999 15:01 Directory Software for X-Windows ls-lR 18-Jun-1997 12:00 Directory listing 28-Mar-1999 15:01 Directory Not yet categorised 28-Mar-1999 15:01 Directory Not yet categorised CCL Home Page software Raw Version of this page Modified: Wed Nov 24 14:30:58 1999 GMT Page accessed 30570 times since Sat Apr 17 12:26:21 1999 GMT

20. Journals.wiley.com/0192-8651/ Similar pages journals.wiley.com/jcc/ Similar pages More results from journals.wiley.com Mathematical Challenges from Theoretical/computational chemistryMATHEMATICAL CHALLENGES FROM THEORETICAL/computational chemistry. Committeeon Mathematical Challenges from computational chemistry http://journals.wiley.com/0192-8651/

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