Computational Chemistry

Paperback | March 1, 1995

byGuy H. Grant, W. Graham Richards

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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 ofcomputers in modern chemical research.In this clearly written text, the authors describe the various computational techniques available and explain how they can be applied to single molecules, to assemblies of molecules, and to molecules undergoing reaction. An introductory chapter outlines the hardware and software available, andlooks at some applications and developments. Subsequent chapters cover quantum mechanics, molecular mechanics, statistical mechanics, the modelling of biomolecules, and drug design. Whilst emphasizing the use of computers to model biological systems, and the authors explain how the methods can beapplied to a whole range of chemical problems.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.

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From the Publisher

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 ofcomputers in modern chemical research.In thi...

Guy H. Grant is at University College, Dublin. W. Graham Richards is at University of Oxford.
Format:PaperbackDimensions:98 pages, 9.69 × 7.44 × 0.24 inPublished:March 1, 1995Publisher:Oxford University Press

The following ISBNs are associated with this title:

ISBN - 10:019855740X

ISBN - 13:9780198557401

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Table of Contents

Introduction1. Quantum mechanics2. Molecular mechanics3. Computational chemistry4. Modelling biomolecules5. Ligand designConcluding remarksFurther readingIndex

Editorial Reviews

`This is a very readable account of a subject which attempts to predict molecular structure, properties and reactivity using computational methods alone.'Aslib Book Guide, Vol. 60, No. 8, August 1995