Computational
Categories
- Ab Initio and Density Functional (12)
- Associations (4)
- Journals (14)
- Molecular Dynamics (14)
- Molecular Mechanics (2)
- Monte Carlo (3)
- People (16)
- Research Groups (45)
- Structure and Image Repositories (4)
Links
Australian Computational Chemistry Via the Internet Project
A set of web-based teaching modules.
Cambridge University Silicon Graphics Teaching Laboratory
An outline of a course in computational chemistry. Includes exercises in conformational search, molecular dynamics, visualization, and databases.
CMM
http://cmm.info.nih.gov/modeling/
Center for Molecular Modeling: Several tutorials related to molecular modeling, directory of software and links to databases.
Computational Chemistry and Organic Synthesis
http://www.cmbi.ru.nl/tutorials/cheminf/mopac/comp.html
A tutorial intended for experimental organic chemists, with emphasis on computational methods for locating and characterizing transition states.
Computational Chemistry Comparison and Benchmark Database
http://srdata.nist.gov/cccbdb/Default.htm
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
http://www.chem.swin.edu.au/chem_ref.html
Directory of links related to computational chemistry. Offers several tutorials for understanding the basics of molecular structure and molecular modeling techniques.
Computational Chemistry Roadmap
http://www.oit.doe.gov/chemicals/visions_compchemistry.shtml
Identifies future scientific challenges in computational chemistry from the perspective of the U.S. chemical industry.
EPSRC National Service for Computational Chemistry Software
Provides software, specialist consultation, computing resources, and software training to support UK academics. Directions, staff, news, and publications.
First Principles Research, Inc.
http://www.firstprinciples.com
Research Theorists in Physics and Chemistry.