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About Internetchemistry

 
Computational Chemistry

... is a discipline of chemistry that uses the results of theoretical chemistry and mathematical methods incorporated into efficient computer programs to calculate the structures and properties of molecules and solids, applying these programs to real chemical problems.

Online available information resources on computational chemistry.

Further information categories about related topics are listed in the navigation menu on the left side of these page.

[Gen] [Data] [Soft] [Jour] [Diss] [Research]

Computational Chemistry
Introduction to Computational Chemistry - [USA > e]

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 - [NL > e]

Electronic Structure Theory
Lecture Notes in Computational Chemistry. University of Zürich - Format: PDF - [CH > e]

Force field methods
Lecture Notes in Computational Chemistry - [e]

Molecular Quantumdynamics
Lecture notes: computational chemistry - Format: PDF - [D > e]

Optimisation methods
Lecture Notes in Computational Chemistry - [e]

Overview of Computational Chemistry
Computational chemistry is simply the application of chemical, mathematical and computing skills to the solution of interesting chemical problems - [USA > e]

[Gen] [Data] [Soft] [Jour] [Diss] [Research]

CCCBDB
Computational Chemistry Comparison and Benchmark Database. NIST - [USA > e]

[Gen] [Data] [Soft] [Jour] [Diss] [Research]

ABINIT
... is a package whose main program allows one to find the total energy, charge density and electronic structure of systems made of electrons and nuclei (molecules and periodic solids) within Density Functional Theory (DFT), using pseudopotentials and a planewave basis - [BE > e]

AMBER
Assisted Model Building with Energy Refinement - [USA > e]

Avogadro
... is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, materials science, and related areas - [USA > e]

CCL Software List
A gateway to the archives of software (and tips on software use/installation) that accummulated on CCL over the years, initially as an FTP site - [USA > e]

EPSRC National Service for Computational Chemistry Software
NSCCS provides access to software, specialist consultation, computing resources and software training to support UK academics working across all fields of chemistry - [UK > e]

Extensible Computational Chemistry Environment
ECCE provides a sophisticated graphical user interface, scientific visualization tools, and the underlying data management framework - [USA > e]

NWChem
... is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. EMSL - [USA > e]

Virtual Computational Chemistry Laboratory
This site provides free on-line tools, which we hope you will find helpful in performing computational chemistry, ADME/T and chemoinformatics tasks - [D > e]

WebMO
... is a World Wide Web-based interface to computational chemistry packages. WebMO is available for free and is installed on a unix or Linux system - [e]

[Gen] [Data] [Soft] [Jour] [Diss] [Research]

Computational Biology and Chemistry
... publishes original research papers and review articles in all areas of computational life sciences. Elsevier - [NL > e]

Computing and Visualization in Science
... provides the ideal platform for scientists eager to cooperate in solving scientific and technological challenges. Springer - [D > e]

Computing in Science and Engineering (CiSE) magazine
... is a joint publication of the IEEE Computer Society and the American Institute of Physics - [USA > e]

Journal of Chemical Information and Computer Sciences, JCICS
Astute chemists, computer scientists, and information specialists look to this insightful research studies, programming innovations, and software and book reviews to keep current with advances in this integral, multidisciplinary field. ACS - [USA > e]

Journal of Chemical Theory and Computation
... publishes papers reporting new theories, methodology, and/or important applications in quantum chemistry, molecular dynamics, and statistical mechanics. ACS - [USA > e]

Journal of Computational Chemistry
... publishes articles concerned with all aspects of computational chemistry: analytical, biological,inorganic, organic and physical. Wiley - [e]

Journal of Computer Aided Chemistry
JCAC - [JP > e]

Journal of Computer-Aided Materials Design
... provides a communications forum at the intersection of computational materials research with materials technology. Springer - [NL > e]

Journal of Computer-Aided Molecular Design
... provides a form for disseminating information on both the theory and the application of computer-based methods in the analysis and design of molecules. Springee - [e]

Match
Communications in Mathematical and in Computer Chemistry - [YU > e]

[Gen] [Data] [Soft] [Jour] [Diss] [Research]

Radial Distribution Functions
... in Computational Chemistry - Theory and Applications. University of Erlangen, 2007 - [D > e]

[Gen] [Data] [Soft] [Jour] [Diss] [Research]

Cambridge University Centre for Computational Chemistry
CUC3 - [UK > e]

EPSRC National Service for Computational Chemistry Software
NSCCS provides access to software, specialist consultation, computing resources and software training to support UK academics working across all fields of chemistry - [UK > e]

University of Georgia, Athens
Center for Computational Chemistry, CCC - [USA > e]