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.
Content:
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
CCCBDB
Computational Chemistry Comparison and Benchmark Database. NIST. NIST
Software and Programs
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
AMBER
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
NWChem
... 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
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
Journals
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
JCAC
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
Match
Communications in Mathematical and in Computer Chemistry
Dissertations
Radial Distribution Functions
... in Computational Chemistry - Theory and Applications. University of Erlangen, 2007
Research facilities and departments
Cambridge University Centre for Computational Chemistry
CUC3
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
Errol G. Lewars
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
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
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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