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Computational Chemistry: more books (100)

Introduction to Computational Chemistry by Frank Jensen, 2006-12-13

Essentials of Computational Chemistry: Theories and Models by Christopher J. Cramer, 2004-11-22

Handbook of Computational Quantum Chemistry by David B. Cook, 2005-08-02

Computational Chemistry: A Practical Guide for Applying Techniques to Real World Problems by David Young, 2001-03-07

Computational Chemistry Workbook: Learning Through Examples by Thomas Heine, Jan-Ole Joswig, et all 2009-11-17

A Computational Approach to Chemistry (Physical Chemistry Texts) by David Michael Hirst, 1990-03

Computational Methods in Quantum Chemistry: Quantum Chemistry (World Scientific Series in Contemporary Chemical Physics) by A. A. Hasanein, Myron W. Evans, 1996-06

Computational Chemistry (Oxford Chemistry Primers, 29) by Guy H. Grant, W. Graham Richards, 1995-05-11

Computational Organic Chemistry by Steven M. Bachrach, 2007-07-16

Computational Chemistry and Molecular Modeling: Principles and Applications by K. I. Ramachandran, Gopakumar Deepa, et all 2010-11-30

Computational Drug Design: A Guide for Computational and Medicinal Chemists by D. C. Young, 2009-02-12

Encyclopedia of Computational Chemistry, 5 Volume Set by Paul von Ragu? Schleyer, 1998-11-25

Simple Theorems, Proofs and Derivations in Quantum Chemistry (Mathematical and Computational Chemistry) by Istvan Mayer, 2010-11-02

Annual Reports in Computational Chemistry 2, Volume 2

lists with details

Jobs
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

Extractions: http://www.ccl.net/chemistry/announcements/jobs/index.shtml CCL Jobs Conferences upcoming conferences Jobs positions open ... resumes (positions wanted) 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 Please help me in keeping this file up to date by informing me when the entries are out of date (e.g., if you find out that the position has been filled or cancelled).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 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
Center For Computational Quantum Chemistry
A course to introduce computational chemistry to syntheticorganic chemists, who would like to understand why they got
http://zopyros.ccqc.uga.edu/
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

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

Extractions: 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
Minnesota Computational Chemistry
Learn more about what Minnesota computational chemistry has to offer!
http://comp.chem.umn.edu/
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/
Computational Chemistry
Veliko Turnovo, Bulgaria; 30 October 3 November 2002.
http://humboldt-conference.chem.uni-sofia.bg/
ChemWeb.com -: Chemweb.Computational Chemistry Toolkit - Introduction
a free web based resource for carrying out online semiempirical computational chemistry calculations Category Science Chemistry ComputationalThe Chemweb.computational chemistry Toolkit is a FREE resource forcarrying out semiempirical computational chemistry calculations.
http://toolkit.chemweb.com/gamess/

Extractions: 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? 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
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/
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

Extractions: 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. The next generation Questions answered 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
Gordon Conferences On Computational Chemistry
Gordon Research Conference on computational chemistry. MEPNDDOFFPLSDFTMOANNGAMC ..GUIMMPCACPKSCFGTOSMILESMDPDB Welcome.
http://chem.iupui.edu/rcc/grccc.html
CCL Home
Originally an email discussion list. Now includes listings of software, job opportunities, and conferen Category Science Chemistry ComputationalHome Page. computational chemistry List. Resource for ComputationalChemists. Discussions on chemistry software, data, conferences
http://www.ccl.net/

Extractions: 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
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
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

Extractions: 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
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

Extractions: 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: You can search the archives using a WWW-accessible Search Engine . It is as powerful as the old
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
Computational Chemistry And Organic Synthesis
computational chemistry and Organic Synthesis. These days computationalchemistry is more or less the same, but with emphasis on the latter.
http://www.caos.kun.nl/~borkent/compcourse/comp.html

Extractions: . If you use a different (outdated) one, please update your link! 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. 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
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
The Chemistry Development Kit
Java based computational chemistry package which supports chemical structure drawing and the graphical layout of 2D chemical structures.
http://cdk.sourceforge.net/

Extractions: Download The CDK classes are Java utitility classes for ChemoInformatics and Computational chemistry, written in Java. They are developed constantly developed parallel to other projects that make use of them. They are a complete re-write of the CompChem classes that were the basis of JChemPaint, a Java Editor for 2D chemical structures, and of JMDraw, a Java package for the graphical layout of 2D chemical structures. Bugfix release make CDK compile again egonw - 2003-02-17 10:18 The Chemistry Development Kit

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