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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)

Non-Covalent Interactions: Theory and Experiment (RSC Theoretical and Computational Chemistry Series) by Pavel Hobza, Klaus Müller-Dethlefs, 2009-12-14

Chemistry from First Principles by Jan C. A. Boeyens, 2010-11-30

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

Computational Photochemistry, Volume 16 (Theoretical and Computational Chemistry)

Reviews in Computational Chemistry (Volume 27) by Kenneth B. Lipkowitz, 2010-11-30

Essentials of Computational Chemistry Theories &Models 2nd ed by ChristopherJCramer, 2007-01-01

Principles and Applications of Density Functional Theory in Inorganic Chemistry I (Structure and Bonding) (Pt. 1)

Optimization in Computational Chemistry and Molecular Biology - Local and Global Approaches (NONCONVEX OPTIMIZATION AND ITS APPLICATIONS Volume 40)

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

Handbook of Computational Chemistry Research

lists with details

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
Mathematical Challenges From Theoretical/Computational Chemistry
A report published by the National Research Council, National Academy Press, Washington, D.C. 1995.
http://www.nap.edu/readingroom/books/mctcc/
CiSE Portal - Computational Chemistry
Supercomputing Institute. The goal is to provide an index and portal tothe online resources in the whole field of computational chemistry.
http://comp.chem.umn.edu/chemportal/index.shtml
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, we hope!) resonance enhanced multi-photon ionization coupled to time-of-flight mass spectrometry (REMPI and TOF-MS). 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.
Resume Of Robert Fraczkiewicz
Ph.D. degree in computational chemistry and Raman Spectroscopy of Biological Molecules, University of Houston, Houston, Texas, U.S.A.
http://www.scsb.utmb.edu/comp_biol.html/robert/cv.html
UK Computational Chemistry Working Party
Welcome to the UK computational chemistry Working Party. The WorkingParty draws its membership from the staff of Chemistry Departments
http://igen.ch.kcl.ac.uk/ccwp/

Extractions: The Working Party draws its membership from the staff of Chemistry Departments of UK Universities who are using computational techniques for their research. Its main function is to collectively maintain computational chemistry software for the UK academic community. This page was last updated on 2 December, 2002 and is maintained by Julie Altmann
Accelrys - Formerly MSI
A leading provider of molecular modeling and simulation software and services for both life and materials science research. Our computational chemistry software is used by chemists and engineers at the world's foremost R D facilities to organize scientific data, share information, and develop, analyze, and simulate novel compounds and processes.
http://www.msi.com

Extractions: Employment ... About Accelrys Molecular Simulations Inc. (MSI) was renamed Accelrys Inc. on June 1, 2001. Accelrys, the leader in simulation and informatics software for the pharmaceutical and chemicals process industries, was created from the combination of MSI, Oxford Molecular GCG , and Synopsys MSI was the leading provider of simulation and modeling tools for drug discovery and chemical development. For full details of our simulation and modeling products see: Founded in 1984, MSI grew through the combination of a number of leading names in the molecular modeling industry to be the leading company in the area. MSI incorporated companies including BioDesign, Biosym, Polygen, Cambridge Molecular Design, and BioCAD. Many of these companies emerged from, or developed close links with, leading Universities Harvard, Cambridge, York and the California Institute of Technology are examples. The company's product-line included the best-known names in modeling for drug discovery: Insight, QUANTA/CHARMm, and Cerius2 as well as the unique tools for materials science modeling in the Cerius2 software environment, now available within Materials Studio.
Computational Chemistry For Chemistry Educators
Similar pages Intro to CompChemIntroduction to computational chemistry. Table of Contents.
http://www.shodor.org/compchem/
Gregor Overney
Michigan State University graduate. Interests include computational chemistry/physics applied to polymers, electrides, molecules and clusters.
http://pages.prodigy.net/gregor_overney/
Computational Chemistry
If you do not see a shockwave movie below, then youneed one or two of the following RETURN. RETURN.
http://www.colby.edu/chemistry/OChem/DEMOS/Comp.html
Riverdaughter's Chemistry Pages
Covers computational chemistry and some history of chemistry.
http://www.geocities.com/alchemistrial/

Extractions: Every gun that is made, every warship launched, every rocket fired signifies in the final sense, a theft from those who hunger and are not fed, those who are cold and are not clothed. This world in arms is not spending money alone. It is spending the sweat of its laborers, the genius of its scientists, the hopes of its children. This is not a way of life at all in any true sense. Under the clouds of war, it is humanity hanging on a cross of iron.
Paul J. Schupf Computational Chemistry Laboratory
Paul J. Schupf computational chemistry Laboratory. In Physical Chemistry,students learn the fundamentals of computational chemistry.
http://www.colby.edu/chemistry/CompChem/CompChem.html

Extractions: The Paul J. Schupf Computational Chemistry Laboratory located in the Paul J. Schupf Scientific Computing Center was founded with gifts from Colby trustee Paul J. Schupf and two grants from the National Science Foundation*. The laboratory has six Silicon Graphics Indigo graphics workstations, and an Origin 2000 four-processor R10000 server. A second Origin 2000 four-processor server was purchased thanks to a second grant from Paul J. Schupf in the summer of 1998. This second Origin uses 250 MHz R10000 processors each with 4Mbytes of second level cache. The main memory for this new system is 500Mbytes. We have also added seven Dell 6400 PII/MT dual 400MHz Windows/NT workstations, primarily for use in our General Chemistry curriculum and research. The software available includes molecular orbital, molecular mechanics and dynamics, and chemometric analysis software. Students are introduced to molecular mechanics calculations in General Chemistry during their first year at Colby. The graphics power of the workstations in hands-on exercises helps beginning students explore the visual images in chemistry. They start with simple inorganic compounds and progress through complicated proteins, Figure 1 . In sophomore Organic Chemistry students use molecular mechanics to study the shapes of molecules by finding bond lengths and angles from energy minimized structures. Hands-on exercises help students visualize the energetics of the conformations of ring systems.
First Principles Research
Provides expertise in computational chemistry and physics to a variety of industries. Located in Los Angeles, CA.
http://www.firstprinciples.com/

Extractions: The primary focus of First Principles Research is to provide expertise in computational chemistry and physics to a variety of industries. Our resources are devoted to a mixture of consulting, contract research, and basic research. Projects First Principles Research has been involved with since its founding in 1994 include high temperature superconductivity, kinetic models for oil hydrocracking and gasoline reforming, physical and numerical models for medical devices and airborne/space-based radar. Details on this and other work can be found at this website. For additional information, please contact us directly as indicated below. General Information: jkp@firstprinciples.com
NetSci's Science Center: Computational Chemistry
NetSci's Science Center computational chemistry. Quantitative StructureActivity Relationships (QSAR). Molecular Modeling and the
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). Using Theoretical Descriptors in Quantitative Structure Activity Relationships and Linear Free Energy Relationships , George R. Famini and Leland Y. Wilson (Published January, 1996).
Cerep Provides Services In Pharmacology, Biology, And Chemistry
Provides services in pharmacology, in molecular biology and lead development, in toxicology, metabolism and bioavailability, in combinatorial chemistry, HTS, HTP, HTLD and computational chemistry.
http://www.cerep.fr/

Extractions: Cerep provides services in pharmacology, in molecular biology and lead development, in toxicology, metabolism and bio-availability, in combinatorial and computational chemistry, HTS, HTP, HTLD. cerep is recognized as the partner of choice for drug discovery and development by pharmaceutical and biotech companies throughout the world. Through its laboratory located near Poitiers (France), Cerep provides services in molecular and cellular pharmacology. Additional services in molecular biology and pharmaceutical profiling are now available from its state-of-the art laboratory in Redmond (Washington, USA). cerep provides scientific studies developed and tailored to the requirements of the Industry. The purpose of these studies is to contribute to the selection and development of new molecules or to the evaluation of existing drugs. BioPrint is a powerful tool for drug discovery. BioPrint consists of a proprietary database, predictive models and software tools for data visualization, analysis and searching. The BioPrint Database is used to generate predictive models based on correlations between molecular features and patterns of biological activity.
NetSci: Software Lists
Welcome to NetSci's Lists of computational chemistry Software. NoticeStatementsand opinions made for the products within this listing
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 send e-mail with a brief description, the categories under which your program should appear, the platforms supported, and contact information. For programs currently listed in NetSci , please check the table and description and notify us of any changes or additions. You can use this link to search the NetSci Software Listings for products by function (e.g., Quantum Mechanics, Drug Design, Conformation Searching, etc). Computer-Assisted Molecular Modeling ... Data Analysis and Graphing
JOELib: Home
Java based computational chemistry package which supports file conversion, SMARTS substructure search, QSAR descriptor calculation and process/filter methods for molecular data sets.
http://www-ra.informatik.uni-tuebingen.de/software/joelib/index.html

Extractions: This release contains an improved tie resolving functionality for the Morgan algorithm. This unique/canonical renumbering algorithm enables the hashcode calculation for molecules (actual without E/Z isomerism and S/R chirality). The unique/canonical SMILES generator supports E/Z isomerism and S/R chirality. [Read More/Comment] Chemical Markup Language (CML) 1/2 support wegner - 2003-03-01 06:15 JOELib
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) 1988-1998 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 94 , 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);
WebMO - Computational Chemistry On The WWW
Web interface for the quantum chemistry packages MOPAC, Gaussian, and GAMESS. Free version available Category Science Chemistry Software Physical and Theoretical WebMO is a World Wide Webbased interface to computational chemistry packages. Simpleenough for undergraduate computational chemistry curriculum.
http://www.webmo.net/

Extractions: Download Recent news WebMO 3.3 is now available for free download! WebMO 3.3 Pro has a variety of additional features and is available for purchase Click here to obtain a free WebMO license. March 18, 2003 What is WebMO? WebMO is a World Wide Web-based interface to computational chemistry packages. WebMO is available for free and can be installed on nearly any unix or Linux system. WebMO Pro is a commercial add-on to the freeware WebMO computational chemistry package. It features a variety of powerful enhancements that are suitable for serious education, commercial, or research-level users. Key Features of WebMO Here are some key features of WebMO: Users draw structures in a 3D java editor, run calculations, and view results, all from their web browser All administrative tasks (user accounts, job time limits, etc) are performed through a web browser interface No software to install on the client. WebMO is installed only on the single web server that runs the computational chemistry programs Simple enough for undergraduate computational chemistry curriculum Flexible enough for computational chemistry research Support for Gaussian 94, Gaussian 98, MOPAC, MOPAC 2000, and GAMESS
Computational Chemistry
computational chemistry. References. CACTVS en; computational chemistry Archives;computational chemistry Center in Erlangen, Research Facilities en;
http://www.chemie.fu-berlin.de/chemistry/index/comp/

Extractions: Please note: Support for this service has been stopped. Use http://www.chemie.de/ instead. CACTVS [en] Computational Chemistry Archives Computational Chemistry Center in Erlangen, Research Facilities [en] Computational Chemistry Center in Erlangen, Research Topics [en] ... Chemie.DE Chemistry Internet Information Service (under construction) Searchable Chemistry Index Top Level of Hierarchical Chemistry Index

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