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<Book>
Computational chemistry

Responsibility Guy H. Grant, W. Graham Richards
Series Oxford chemistry primers ; 29
Oxford science publications
Material Type Book
Publisher Oxford [England] : Oxford University Press
Year 1995
Language English
Size 90 p. : ill. ; 25 cm
Abstract 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 text provides an introduction to ...he many methods currently used by practicing computational chemists and shows the value of computers in modern chemical research. 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. While emphasizing the use of computers to model biological systems, the authors explain how the methods can be applied to a wide range of chemical problems.
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 text provides an introduction to the many methods currently used by practicing computational chemists and shows the value of computers in modern chemical research. 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. While emphasizing the use of computers to model biological systems, the authors explain how the methods can be applied to a wide range of chemical problems.
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Holdings

: pbk Central Library ASRS 430/G 77 1996
003221998003771

Bibliographic details

Notes Bibliography: p. [92]
Includes index
Authors *Grant, Guy H.
Richards, W. G. (William Graham)
Subjects LCSH:Chemistry -- Data processing  All Subject Search
LCSH:Chemistry -- Computer simulation  All Subject Search
Classification NDC8:430
LCC:QD39.3.E46
DC20:542/.85
ID 1000225867
ISBN 0198557418
NCID BA24896795
Vol ISBN:0198557418
: pbk ; ISBN:019855740X
Created Date 2009.09.11
Modified Date 2009.09.11

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