Computational chemistry

About this book

This series of short texts provides accessible accounts of a range of essential topics in chemistry. Written with the needs of the student in mind, the Oxford Chemistry Primers offer just the right level of detail for undergraduate study, and will be invaluable as a source of material commonly presented in lecture courses yet not adequately covered in existing texts. All the basic principles and facts in a particular area are presented in a clear and straightforward style, to produce concise yet comprehensive accounts of topics covered in both core and specialist courses. The uses of computers in chemistry are many and varied, from the modelling of solid state systems to the design of complex molecules which can be used as drugs. This Primer provides an introduction to the many methods currently used by practising computational chemists and shows the value of computers in modern chemical research. The various computational techniques available are described along with their application to single molecules, to assemblies of molecules, and to molecules undergoing reaction. . This Primer will give students of chemistry a sound appreciation of the many ways in which modern computational methods can be used to solve real chemical problems.