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.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, and looks 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 be applied 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.

Statistical thermodynamics plays a vital linking role between quantum theory and chemical thermodynamics, yet students often find the subject unpalatable.In this updated version of a popular text, the authors overcome this by emphasising the concepts involved, in particular demystifying the partition function. They do not get bogged down in the mathematical niceties that are essential for a profound study of the subject but which can confuse the beginner. Strong emphasis is placed on the physical basis of statistical thermodynamics and the relations with experiment. After a clear exposition of the distribution laws, partition functions, heat capacities, chemical equilibria and kinetics, the subject is further illuminated by a discussion of low-temperature phenomena and spectroscopy. The coverage is brought right up to date with a chapter on computer simulation and a final section which ranges beyond the narrow limits usually associated with student texts to emphasise the common dependence of macroscopic behaviour on the properties of constituent atoms and molecules.Since first published in 1974 as ‘Entropy and Energy Levels’, the book has been very popular with students. This revised and updated version will no doubt serve the same needs.

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.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, and looks 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 be applied 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.

Statistical thermodynamics plays a vital linking role between quantum theory and chemical thermodynamics, yet students often find the subject unpalatable.In this updated version of a popular text, the authors overcome this by emphasising the concepts involved, in particular demystifying the partition function. They do not get bogged down in the mathematical niceties that are essential for a profound study of the subject but which can confuse the beginner. Strong emphasis is placed on the physical basis of statistical thermodynamics and the relations with experiment. After a clear exposition of the distribution laws, partition functions, heat capacities, chemical equilibria and kinetics, the subject is further illuminated by a discussion of low-temperature phenomena and spectroscopy. The coverage is brought right up to date with a chapter on computer simulation and a final section which ranges beyond the narrow limits usually associated with student texts to emphasise the common dependence of macroscopic behaviour on the properties of constituent atoms and molecules.Since first published in 1974 as ‘Entropy and Energy Levels’, the book has been very popular with students. This revised and updated version will no doubt serve the same needs.