Computational chemistry involves the use of computers to investigate the structure and properties of atoms, molecules, and molecular aggregates. There is great overlap and some confusion between the disciplines commonly called "computational chemistry", "molecular modeling", and "theoretical chemistry". To simplify, all of these are grouped under the computational chemistry ODP category, except for some sites that go to Science / Chemistry / Physical.
Center for Molecular Modeling: Several tutorials related to molecular modeling, directory of software and links to databases. cmm.info.nih.gov/modeling
Directory of links related to computational chemistry. Offers several tutorials for understanding the basics of molecular structure and molecular modeling techniques. www.chem.swin.edu.au/chem_ref.html
Provides students, teachers and researchers the basic concepts in mathematics and their connection to molecular modeling. Links to Software, 3D libraries and tutorials. www.nyu.edu/pages/mathmol
Summary of lecture course which aims to introduce the hierarchy of computational modeling methods used in Organic Chemistry. Links to background and supplemental information. origin.ch.ic.ac.uk/local/organic/mod
A tutorial intended for experimental organic chemists, with emphasis on computational methods for locating and characterizing transition states. www.cmbi.ru.nl/tutorials/cheminf/mopac/comp.html
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. srdata.nist.gov/cccbdb/Default.htm
An outline of a course in computational chemistry. Includes exercises in conformational search, molecular dynamics, visualization, and databases. www.ch.cam.ac.uk/SGTL
Provides software, specialist consultation, computing resources, and software training to support UK academics. Directions, staff, news, and publications. www.nsccs.ac.uk
Forsiden | 