21. Welcome To The CCL Website! The computational chemistry List (CCL) was established on January 11, 1991, The discussions cover all aspects of computational chemistry; however, http://ccl.osc.edu/chemistry.html

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 Muonium Database http://mbaza.mm.com.pl Molecular Modelling package and a front-end for MM and QM packages (MOPAC and MPQC and can be extended for others) contributed by Tommi Hassinen and Geoff Hutchison. Linux firewall and Masquerading Router Oracle Installation and more Chemical Topics by Dave Young a collection of excellent overviews on important computational chemistry topics.

22. Pirates Fan Pitches Bush Social Security Overhaul Plan years before switching to chemistry, graduating with honors in 1985 and doing his graduate work in computational quantum chemistry at Berkeley http://tmsyn.wc.ask.com/r?t=an&s=hb&uid=24312681243126812&sid=343126

23. CCL -- Computational Chemistry Archives Archived Messages from the computational chemistry Mailing List; Sets of Data for use with computational chemistry programs; Documents describing various 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

24. Jobs A free job listing service for computational chemistry professionals and employers. Also an area for positions wanted and for upcoming conferences. 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 Scroll down (or click here) for the list of jobs offered Submitting your entry: At this moment, if you want to add your announcement to this web page, send mail to: Jan Labanowski ( jobs@ccl.net ). Please use only PLAIN TEXT no MS-WORD, RTF, or HTML when submitting announcements!!!. You can also use the CCL MAIL WEB FORM to send mail via our Web Mail interface. Please help me in keeping this file up to date by informing me when the entries are out of date (e.g., if you found out that the position has been filled or cancelled). Note: in a few days, I will start charging for posting job announcement to support CCL (hardware, software, Internet connectivity, and disposables) and my time spent on maintaining/developing CCL. After the job is posted you will receive an invoice. There will be two prices, depending on the submission mode: plain e-mail to jobs@ccl.net

25. Tripos Online Producer of sybyl, a computational tool kit for molecular design and analysis. http://tmsyn.wc.ask.com/r?t=an&s=hb&uid=24312681243126812&sid=343126

26. CUC3 Home Page Cambridge Centre for computational chemistry Homepage. 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 ... Contact details Information provided by webadmin@theor.ch.cam.ac.uk Last modified on Tuesday, 16-Aug-2005 18:06:19 BST

27. 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 http://www.ccqc.uga.edu/

28. Lorna Kettle's Home Page 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

29. 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 58942 times since Sat Apr 17 12:26:21 1999 GMT

30. Molecule For Macintosh Structure editor. Especially suited for computational chemistry, supports several file formats and operations such as animations and optimizations. License fee required. http://www.ccc.uni-erlangen.de/hommes/molecule/

Molecule for Macintosh Version 1.3.5 (c) 1988-2005 N.J.R. van Eikema Hommes Molecule is a program for generating, editing and displaying molecular structures on an Apple Macintosh computer or on a PC running ARDI's Executor . Originally written as a simple tool for checking Ampac inputs and visualizing calculated structures as simple "wireframes", Molecule has been extended and improved and is now available as a versatile tool for computational chemistry. The program offers the following features : it can read many computational chemistry file formats (Ampac, Mopac, and Gaussian input and archive files, Spartan inputs, MacSpartan files, Gamess-US outputs, various cartesian coordinates formats, fractional crystallographic coordinates, etc.); it can generate input files for a number of popular computational chemistry programs: Gaussian , Mopac, Ampac, Spartan and MacSpartan ADF Gamess-US PS-GVB , offering easy-to-use interfaces, and for the freeware Persistence of Vision raytracing program; it includes an interactive molecule builder, a freehand drawing tool and several editors for the generation of molecular structures; it allows the definition of template structures for frequently used functional groups (a number of common ones are included with the program);

31. Computational Chemistry - Wikipedia, The Free Encyclopedia computational chemistry is a branch of theoretical chemistry whose major goals are to Present computational chemistry can routinely and very accurately http://en.wikipedia.org/wiki/Computational_chemistry

Computational chemistry From Wikipedia, the free encyclopedia. Computational chemistry is a branch of theoretical chemistry whose major goals are to create efficient mathematical approximations and computer programs that calculate the properties of molecules (such as total energy, dipole and quadrupole moment vibrational frequencies reactivity and other diverse spectroscopic quantitities and cross sections for collision of molecules with diverse atomic or subatomic projectiles) and to apply these programs to concrete chemical objects. The term is also sometimes used to cover the areas of overlap between computer science and chemistry Contents Introduction Ab initio methods Electronic structure Chemical dynamics ... edit Introduction The term theoretical chemistry may be defined as a mathematical description of chemistry, whereas computational chemistry is usually used when a mathematical method is sufficiently well developed that it can be automated for implementation on a computer. Note that the words exact and perfect do not appear here, as very few aspects of chemistry can be computed exactly. Almost every aspect of chemistry, however, can be and has been described in a qualitative or approximate quantitative computational scheme.

32. Computational Chemistry And Organic Synthesis computational chemistry and Organic Synthesis. A course to introduce computational chemistry to syntheticorganic chemists, who would like to understand why http://www.cmbi.kun.nl/tutorials/cheminf/mopac/comp.html

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 computational chemistry is more or less the same, but with emphasis on the latter. Visualization has become an integral part of almost all computational methods.

33. Alchemistrial Covers computational chemistry and some history of chemistry. http://www.geocities.com/alchemistrial/

ELATED.com PageKits.com ELATED.com PageKits.com

34. Computational Chemistry ICONEDiT is a program package that performs extended-H¼ckel molecular orbital and oscillator strength calculations on molecules. The complete program package can be downloaded, along with examples and a manual. BICON-CEDiT performs extended-H¼ckel crystal orbital and oscillator strength calculations on solids. The complete program package can be downloaded, along with examples a manual, and k-point sets. http://dcbwww.unibe.ch/groups/calzaferri/neu/compchem.html

Computational Chemistry ICON-EDiT BICON-CEDiT Introduction to Basic Terms of Band Structures Marc Meyer, Stephan Glaus, Gion Calzaferri J. Chem. Educ., Abstract Zipped Mathcad Files (10.6 MB!) Zipped Mathcad Files (0.7 MB) Non-interactive PDF version Link to article in J. Chem. Educ. Verified MathCad programs and unverified MathCad programs used in the Calzaferri Group.

35. PrimeColor Software - Freeware Provider Of Such As CAESAR 1.0, CAESAR 2.0 And SA computational chemistry tools to study molecular structure, crystal structure, electronic structure and band structure. http://www.primec.com

PrimeColor Software is an innovative developer of research and educational freeware. PrimeColor Software is dedicated to develop integrated and interactive tools of real time analysis for solid state chemistry, solid state physics and materials sciences. PrimeColor Software provides user-friendly freeware for theoretical and experimental scientists. The currently distributed packages, such as CAESAR 1.0, CAESAR 2.0 and SAMOA 1.0 , are widely used in analyzing molecular structure, crystal structure, electronic structure and band structure of solid state materials. Get CAESAR for FREE ! FREE Electronic books ! ... Renguan

36. The UK Computational Chemistry Working Party This site requires the use of frames. http://www.ccwp.ac.uk/

This site requires the use of frames.

37. Chemistry@SUNY-ESF: Faculty Profile Dr. Dibble Laser spectroscopy and computational chemistry for investigations of atmospheric chemistry site by Ted Dibble. http://web.syr.edu/~tsdibble/dibble.html

Dibble Group Web Page Physical and Atmospheric Chemistry SUNY College of Environmental Science and Forestry Dr. Dibble's Official Web Page Research People Current Projects ... Links to other Sites Research The Dibble group uses lasers and high-end computers as tools to address questions such as: what are the degradation pathways of organic compounds in the polluted atmosphere? To what extent do particular compounds contribute to the formation of ozone, other air toxics, and particulates? (Answers to these questions are missing for most of the key compounds larger than butane!) The experimental work in Dr. Dibble's laboratory employs pulsed, tunable dye lasers to probe for stable and transient species. Both reaction kinetics and the spectroscopy of new species can be studied using two highly sensitive techniques: laser-induced fluorescence (LIF) and (soon) cavity ringdown spectroscopy . The computational work uses commercially available quantum chemistry programs to carry out ab initio and density functional calculations. These methods are used to map out thermochemical kinetics and to explore and interpret the spectroscopy of as-yet uncharacterized species. See the article about our computational work in Access , the magazine of the National Compuational Science Alliance.

38. NetSci's Science Center: Computational Chemistry a red ball Mergers and Alliances Within computational chemistry, Allen B. Richon a red ball A Brief History of computational chemistry, Allen B. Richon, 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).

39. NetSci: Software Lists Welcome to NetSci s Lists of computational chemistry Software. NoticeStatements and opinions made for the products within this listing were supplied by http://www.netsci.org/Resources/Software/

Welcome to NetSci's Lists of Computational Chemistry Software Notice: The Software Section of NetSci is accessed by hundreds of scientists every week. Our goal is to make this resource as comprehensive as possible. If your software program is not included, please use the registration form and we will add your program. For programs currently listed in NetSci , please check the table and description and notify us of any changes or additions. The Tabular List of all Programs (in 11 sections) An Alphabetical List of all Programs Bioinformatics Software Cheminformatics Software Computer-Assisted Molecular Modeling Software Biopolymer Modeling Software Computer Assisted Drug/Molecular Design Software Conformational Search Software General Tools Molecular Mechanics/Dynamics Software Quantum Chemistry Software Software for Display Laboratory Automation Software Structural Chemistry Software Crystallography Software Infrared Spectroscopy Software Mass Spectroscopy Software NMR Spectroscopy Software General Software Tools General Programming Tools Data Analysis and Graphing

40. Welcome To The Chengroup Electrospray ionization Tandem mass spectrometry, spectroscopy and dynamics, computational chemistry. http://www.chen.ethz.ch/indexswf.html

We are glad you stopped by. Take a few minutes to meet the people and see the labs . Please don't forget to write down a few references and check out some of our recent poster presentations. Peter Chen , our research focuses on the generation, characterization, and manipulation of reactive intermediates. The inherently multidisciplinary work leads to new insights in chemical reactivity, as well as applications in fields as diverse as drug discovery, homogeneous catalysis, and combustion chemistry. Contact Webmaster

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