- NIST Computational Chemistry Comparison and Benchmark Database
The CCCBDB contains: Experimental and computational thermochemical data for a selected set of 649 gas-phase atoms and molecules. Tools for comparing experimental and computational ideal-gas thermochemical properties. It includes heats of formation, geometries (bond lengths, bond angles), electric dipole moments, reaction enthalpies, entropies, barriers to internal rotation, vibrational frequencies, and other properties
http://srdata.nist.gov/cccbdb
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Collaborative Computational Project 3: Surface Science
CCP3 develops and maintains a suite of software for a range of surface science problems
http://www.ccp3.ac.uk
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Mike's Chemistry Resources
A collection of links covering general, biological, organic, surface, and theoretical chemistry, plus MSDS.
http://www.noc.utoronto.ca/~mikep/reschem.html
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Computational Chemistry and Organic Synthesis
A tutorial intended for experimental organic chemists, with emphasis on computational methods for locating and characterizing transition states.
http://www.cmbi.kun.nl/tutorials/cheminf/mopac/comp.html
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Cramer, Christopher J.
Ab initio and density functional quantum chemistry with a particular focus on biomolecules, solvation phenomena, and atomic partial charges.
http://pollux.chem.umn.edu/~cramer/
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Metropolis Monte Carlo Simulation
A description of the algorithm proposed by Metropolis, Rosenbluth, Rosenbluth, Teller, and Teller for computing the thermally averaged properties of a system.
http://members.aol.com/btluke/metro01.htm
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Computational Chemistry Group, U.S. National Institute of Standards and Technology (NIST)
Ab initio quantum chemistry and computational thermochemistry.
http://www.nist.gov/compchem/
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Molecular Dynamics
Focuses on parallel molecular dynamics: algorithms, benchmark timings, codes and simulation results. Includes several article references.
http://www.cs.sandia.gov/~sjplimp/md.html
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Molecular Mechanics
A tutorial published by the Center for Molecular Modeling of the U.S. National Institutes of Health.
http://cmm.info.nih.gov/modeling/guide_documents/molecular_m...
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