Computational Chemistry

Description

The powerful and versatile applications of computational chemistry are covered succinctly and clearly in this primer, making it an ideal introduction for those new to the field.

• Focused introductions designed to give students an in-depth understanding of a diverse range of important topics in modern chemistry
• Frequent diagrams and margin notes support students in their learning
• Questions at the end of every chapter and interactive online questions encourage active learning and promote deep understanding
• The diverse applications of computational chemistry are demonstrated through frequent worked examples

About the Author(s)

Jeremy Harvey, Professor of Quantum Chemistry, Chemistry Department, KU Leuven, Belgium

Jeremy Harvey studied Chemistry, obtaining his 'Licence' and Doctorate at UC Louvain in Louvain-la-Neuve, Belgium. His doctoral thesis (1995) was in the area of experimental mechanistic organic chemistry. During postdoctoral periods in Germany and Israel, he became increasingly interested in computational chemistry, and since starting his independent research career in Bristol (1999) has worked in this area, mainly using electronic structure theory methods to shed light on experimental observations and to suggest new experiments. In 2014, he moved from Bristol to a position as Professor of Quantum Chemistry at KU Leuven.

Table of Contents

1:Computation and Computers in Chemistry
2:Quantum Chemistry
3:Quantum Chemical Methods
4:Molecular Mechanics Methods
5:Geometry Optimization
6:Dynamics Methods
7:Rate Constants and Equilibria
8:Hybrid and Multi-Scale Methods
9:Conclusions

Reviews

"Computational Chemistry is a very welcome book whose main qualities are the rigour and the completeness achieved without sacrificing the synthesis." - Antonio Monari, Universite de Lorraine, Acta Cryst. (2018) C74

"This short and easily readable book provides an excellent guide to the world of computational chemistry. It could be successfully used also by graduates, students or researchers from the experimental chemistry fields, who seek a general, yet critical, view of the possibilities offered by modelling and simulation." - Antonio Monari, Universite de Lorraine, Acta Cryst. (2018) C74

"Significantly, one of the strengths of the book is the constant use of real-life examples in the form of real calculations performed by the author, which students are encouraged to repeat, to illustrate the different methods and the different problems." - Antonio Monari, Universite de Lorraine, Acta Cryst. (2018) C74

"A valuable and productive effort that can strongly benefit the development and the general understanding of computational chemistry and molecular simulation." - Antonio Monari, Universite de Lorraine, Acta Cryst. (2018) C74

Additional Resources

The Online Resource Centre to accompany Computational Chemistry features:

For registered adopters of the text:
· Figures from the book available to download

For students:
· Multiple-choice questions for self-directed learning