Ab Initio and Density Functional
Computational Chemistry Comparison and Benchmark D, Gaussian Basis Set, Introduction to Relativistic Quantum Chemistry, Linear Scaling Electronic Structure Methods, Modern Methods and Algorithms of Quantum Chemistry, Modern Methods and Algorithms of Quantum Chemistry, Quantum Simulations of Complex Many-Body Systems: , Quantum Simulations of Complex Many-Body Systems: , Relativistic Theory of Atoms and Molecules, Semiempirical Methods
Associations
ACS Division of Computers in Chemistry, AIChE Computational Molecular Science and Engineer, Computer Aided Drug Design and Development Society, Molecular Modeling Group (RSC), UKCP - United Kingdom Car-Parrinello Consortium
Journals
Computational Biology and Chemistry, Computational Chemistry Journals, Journal of Chemical Information and Modeling (JCIM, Journal of Chemical Theory and Computation (JCTC), Journal of Computational Chemistry, Journal of Computer Aided Chemistry, Journal of Computer Chemistry, Japan (JCCJ), Journal of Computer-Aided Molecular Design, Journal of Molecular Graphics and Modelling, Journal of Molecular Modeling
Molecular Dynamics
Tutorials, GROMACS: The World's fastest Molecular Dynami, Home page - Dennis Rapaport, Molecular Dynamics, Molecular Dynamics, NAMD Scalable Molecular Dynamics, NWChem High Performance Computational Chemistry So, Seascape Learning!, The Fritz Haber Center for Molecular Research, The MD Group
Monte Carlo
Frontiers in Fermion Quantum Monte Carlo, Metropolis Monte Carlo Simulation, Quantum Simulation Methods
People
Agrafiotis, Dimitris K., Aspuru-Guzik, Alan, Baer, Roi, Case, Fiona, Chihaia, Viorel, Constans, Pere, McCoy, Anne B., Naidoo, Kevin J., Nonella, Marco, Patchkovskii, Serguei
Research Groups
Agmon, Noam, Allinger, Norman, Baik Group, Ben-Shaul, Avinoam, Breneman, Curt M., Buch, Victoria, Cambridge Centre for Computational Chemistry, Carter, Emily A., Case, David A., CCC - The Center for Computational Chemistry
Structure and Image Repositories
Cambridge Cluster Database, Early Interactive Molecular Graphics Movie Gallery, Molecular Models for Biochemistry, Molecules From Chemistry, Molecules from Chemistry, Protein Data Bank
Australian Computational Chemistry Via the Interne
A set of web-based teaching modules.
Cambridge University Silicon Graphics Teaching Lab
An outline of a course in computational chemistry. Includes exercises in conformational search, molecular dynamics, visualization, and databases.
CMM
Center for Molecular Modeling: Several tutorials related to molecular modeling, directory of software and links to databases.
Computational Chemistry and Organic Synthesis
A tutorial intended for experimental organic chemists, with emphasis on computational methods for locating and characterizing transition states.
Computational Chemistry Comparison and Benchmark D
Database of molecules with well established heat of formation, no atoms with atomic number greater than 17 (Chlorine,) and six or fewer heavy atoms and twenty or fewer total atoms.
Computational Chemistry List
A resource for computational chemists. Discussions on chemistry software, data, conferences, jobs, quantum chemistry, molecular mechanics, molecular dynamics, QSAR, molecular graphics, molecular modeling, and associated archives
Computational Chemistry Resources
Directory of links related to computational chemistry. Offers several tutorials for understanding the basics of molecular structure and molecular modeling techniques.
Computational Chemistry Roadmap
Identifies future scientific challenges in computational chemistry from the perspective of the U.S. chemical industry.
EPSRC National Service for Computational Chemistry
Provides software, specialist consultation, computing resources, and software training to support UK academics. Directions, staff, news, and publications.
First Principles Research, Inc.
Research Theorists in Physics and Chemistry.
MathMol
Provides students, teachers and researchers the basic concepts in mathematics and their connection to molecular modeling. Links to Software, 3D libraries and tutorials.
MatHub
Features current and background information about molecular modeling and informatics for chemistry and materials science.
Molecular Docking Web
Protein-ligand Docking, structures, bioinformatics, computational chemistry, and drug design resources.
Molecular Modeling
Links to information on chemical structures, graphics, slide shows, and modeling experiments.
Molecular Modeling for Organic Chemistry
Summary of lecture course which aims to introduce the hierarchy of computational modeling methods used in Organic Chemistry. Links to background and supplemental information.