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Computational Chemistry: more books (100)

Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics (Volume 0) by Errol G. Lewars, 2003-03-01
Molecular Electrostatic Potentials, Volume 3: Concepts and Applications (Theoretical and Computational Chemistry)
Handbook of Computational Chemistry Research
Non-Covalent Interactions: Theory and Experiment (RSC Theoretical and Computational Chemistry Series) by Pavel Hobza, Klaus Müller-Dethlefs, 2009-12-14
Numerical Simulation in Molecular Dynamics: Numerics, Algorithms, Parallelization, Applications (Texts in Computational Science and Engineering) by Michael Griebel, Stephan Knapek, et all 2010-11-02
Chemistry from First Principles by Jan C. A. Boeyens, 2010-11-30
Computational Photochemistry, Volume 16 (Theoretical and Computational Chemistry)
Essentials of Computational Chemistry Theories &Models 2nd ed by ChristopherJCramer, 2007-01-01
Reviews in Computational Chemistry (Volume 27) by Kenneth B. Lipkowitz, 2010-11-30
Optimization in Computational Chemistry and Molecular Biology - Local and Global Approaches (NONCONVEX OPTIMIZATION AND ITS APPLICATIONS Volume 40)
Principles and Applications of Density Functional Theory in Inorganic Chemistry I (Structure and Bonding) (Pt. 1)
Relativistic Methods for Chemists (Challenges and Advances in Computational Chemistry and Physics)
Computational Medicinal Chemistry for Drug Discovery by Patrick Bultinck, Jan P. Tollenaere, et all 2003-12-01
Computational Chemistry of Solid State Materials: A Guide for Materials Scientists, Chemists, Physicists and others by Richard Dronskowski, 2006-03-13

lists with details

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

Extractions: 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 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.
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
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

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
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

Extractions: http://www.ccl.net/chemistry/announcements/jobs/index.shtml CCL Jobs Conferences upcoming conferences Jobs positions open ... resumes (positions wanted) Scroll down (or click here) for the list of jobs offered 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
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
CUC3 Home Page
Cambridge Centre for computational chemistry Homepage.
http://www-theor.ch.cam.ac.uk/

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

Extractions: 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
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/

Extractions: (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);
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

Extractions: 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 edit 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.
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

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

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

Extractions: Research People Current Projects ... Links to other Sites 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.
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/

Extractions: Computational Chemistry 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).
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/

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

Extractions: 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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