Fundamentals of computational chemistry

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Subject classification: this is a chemistry resource.

This page deals with developing materials related to Computational chemistry

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

Research Project in Computational Chemistry

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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 [[1]].

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

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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.