Fundamentals of computational chemistry

This page deals with developing materials related to Computational chemistry

There is a text book being written at Computational chemistry and another book on Mathematics for chemistry. Both these books contain student exercises.

Research Project in Computational Chemistry
There is a project with two objectives, 1) to produce some educational molecular level models of wood, lignite and coal, and 2) to produce a review article about molecular level modelling of coal and clean coal processes. The beginnings of the review exist on the the Academic Publishing Wiki [wiki] in Interpretations in the Physical and Computational Sciences [].

Contributions are solicited, particularly over which open source modelling code should be used.

For discussion see Talk:Fundamentals of computational chemistry.

Learning Computational Chemistry by doing
A whole new project on learning computational chemistry is planned to develop from these links to five modules:


 * 1) Introduction to molecular modeling.
 * 2) Introduction to approximate quantum chemistry.
 * 3) Basic qualitative structure activity relationships.
 * 4) Introduction to ab initio quantum chemistry.
 * 5) Introduction to molecular mechanics and dynamics.