- 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
Collaborative Computational Project 3: Surface Science
CCP3 develops and maintains a suite of software for a range of surface science problems
Mike's Chemistry Resources
A collection of links covering general, biological, organic, surface, and theoretical chemistry, plus MSDS.
Computational Chemistry and Organic Synthesis
A tutorial intended for experimental organic chemists, with emphasis on computational methods for locating and characterizing transition states.
Cramer, Christopher J.
Ab initio and density functional quantum chemistry with a particular focus on biomolecules, solvation phenomena, and atomic partial charges.
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.
Computational Chemistry Group, U.S. National Institute of Standards and Technology (NIST)
Ab initio quantum chemistry and computational thermochemistry.
Focuses on parallel molecular dynamics: algorithms, benchmark timings, codes and simulation results. Includes several article references.
A tutorial published by the Center for Molecular Modeling of the U.S. National Institutes of Health.