Computational Chemistry

Information resources on computational chemistry.

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.


Current Articles
General Information
Lecture Notes, Tutorials
Data and Databases
Software and Programs
Research facilities and departments

Current Articles

MoleculaRnetworks: A PageRank for Atoms
WSU chemist applies Google software to webs of the molecular world

General Information

Computational Chemistry
Basic introduction - Format: PDF

Overview of Computational Chemistry
Computational chemistry is simply the application of chemical, mathematical and computing skills to the solution of interesting chemical problems

Lecture Notes, Tutorials

Computational Chemistry
Introduction to computational quantum chemistry - Format: PDF

Computational Chemistry
Fundamentals of computational chemistry - a guide for organic chemists - Format: PDF

Computational Chemistry
Introduction to Computational Chemistry - Format: PDF

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

Computational Quantum Chemistry
Theory - Format: PDF

Electronic Structure Theory
Lecture Notes in Computational Chemistry - Format: PDF

Molecular Quantum Dynamics
A Guide to Molecular Mechanics and Quantum Chemical Calculations - Format: PDF

Data and Databases

Computational Chemistry Comparison and Benchmark Database. NIST. NIST

Software and Programs

... 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

Assisted Model Building with Energy Refinement

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

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

Extensible Computational Chemistry Environment
ECCE provides a sophisticated graphical user interface, scientific visualization tools, and the underlying data management framework

... is a computational chemistry package that is designed to run on high-performance parallel supercomputers as well as conventional workstation clusters. EMSL

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

... 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


Computational Biology and Chemistry
... publishes original research papers and review articles in all areas of computational life sciences. Elsevier

Computing and Visualization in Science
... provides the ideal platform for scientists eager to cooperate in solving scientific and technological challenges. Springer

Computing in Science and Engineering Magazine
CiSE is a joint publication of the IEEE Computer Society and the American Institute of Physics

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

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

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

Journal of Computer Aided Chemistry

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

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

Communications in Mathematical and in Computer Chemistry


Radial Distribution Functions
... in Computational Chemistry - Theory and Applications. University of Erlangen, 2007

Research facilities and departments

Cambridge University Centre for Computational Chemistry

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

University of Georgia, Athens
Center for Computational Chemistry, CCC

Related Books and Scientific Literature: Computational Chemistry

Book recommendation

Errol G. Lewars

Computational Chemistry

This corrected second edition contains new material which includes solvent effects, the treatment of singlet diradicals, and the fundamentals of computaional chemistry. "Computational Chemistry: Introduction to the Theory and Applications of Molecular and Quantum Mechanics" is an invaluable tool for teaching and researchers alike. The book provides an overview of the field, explains the basic underlying theory at a meaningful level that is not beyond beginners, and it gives numerous comparisons of different methods with one another and with experiment.

Springer; 2011

Book recommendation

Frank Jensen

Introduction to Computational Chemistry

Introduction to Computational Chemistry Second Edition provides a comprehensive account of the fundamental principles underlying different methods, ranging from classical to the sophisticated. Although comprehensive in its coverage, this textbook focuses on calculating molecular structures and (relative) energies and less on molecular properties or dynamical aspects. No prior knowledge of concepts specific to computational chemistry are assumed, but the reader will need some understanding of introductory quantum mechanics, linear algebra, and vector, differential and integral calculus.

Wiley; 2006

Book recommendation

Kenneth B. Lipkowitz, Thomas R. Cundari, and Donald B. Boyd

Reviews in Computational Chemistry

Presents six tutorials and reviews written by invited experts covering topics in quantum mechanics and molecular simulations. Wiley-VCH, 2007.

Wiley-VCH; 2007

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Entries: 33

Last update 16.11.2016

Keywords: Computational chemistry, theory, basics, software, development

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