Computational Chemistry

This book has been started using the initial author's teaching notes from a defunct university postgraduate molecular modelling course and it is hoped it will evolve into something useful and disguise its roots as other authors hack at it.

It will hopefully differentiate itself from an encyclopedia by having a practical rather than reference standpoint and will include a collection of problems.

Introduction

Computational chemistry covers a range of chemical applications such as quantum chemistry, molecular dynamics, molecular modelling, molecular mechanics and chemical informatics. Chemical informatics involves very large databases and information retrieval and data mining. Quantum chemistry is heavy computation and hard mathematics. Molecular dynamics is also heavy computation with hard but classical Newtonian mathematics!

Computational chemists cannot get enough computer time to try and simulate chemical reality as the variety of molecules is infinite and there are a lot of molecules in even a tiny drop of water. However making your simulation match reality requires a complex model and interpreting the data from hours of computer time to yield useful knowledge is difficult.

Introduction

Contents