© 1986

Chemistry by Computer

An Overview of the Applications of Computers in Chemistry


Table of contents

  1. Front Matter
    Pages i-xi
  2. Basics

    1. Front Matter
      Pages 1-1
    2. Stephen Wilson
      Pages 3-5
    3. Stephen Wilson
      Pages 7-17
    4. Stephen Wilson
      Pages 19-37
  3. Methods

    1. Front Matter
      Pages 39-39
    2. Stephen Wilson
      Pages 41-83
    3. Stephen Wilson
      Pages 85-110
    4. Stephen Wilson
      Pages 111-133
    5. Stephen Wilson
      Pages 135-164
  4. Applications

    1. Front Matter
      Pages 165-165
    2. Stephen Wilson
      Pages 189-199
    3. Stephen Wilson
      Pages 201-213
    4. Stephen Wilson
      Pages 215-224
  5. Back Matter
    Pages 225-233

About this book


Computers have been applied to problems in chemistry and the chemical sciences since the dawn of the computer age; however, it is only in the past ten or fifteen years that we have seen the emergence of computational chemistry as a field of research in its own right. Its practitioners, computational chemists, are neither chemists who dabble in computing nor programmers who have an interest in chemistry, but computa­ tional scientists whose aim is to solve a wide range of chemical problems using modern computing machines. This book gives a broad overview of the methods and techniques employed by the computational chemist and of the wide range of problems to which he is applying them. It is divided into three parts. The first part records the basics of chemistry and of computational science that are essential to an understanding of the methods of computational chemistry. These methods are described in the second part of the book. In the third part, a survey is given of some areas in which the techniques of computational chemistry are being applied. As a result of the limited space available in a single volume, the areas covered are necessarily selective. Nevertheless, a sufficiently wide range of applications are described to provide the reader with a balanced overview of the many problems being attacked by computational studies in chemistry.


Chemical reaction chemistry computational chemistry kinetics molecule quantum chemistry reactions

Authors and affiliations

  1. 1.Theoretical Chemistry DepartmentUniversity of OxfordOxfordEngland

Bibliographic information

  • Book Title Chemistry by Computer
  • Book Subtitle An Overview of the Applications of Computers in Chemistry
  • Authors Stephen Wilson
  • DOI
  • Copyright Information Springer-Verlag US 1986
  • Publisher Name Springer, Boston, MA
  • eBook Packages Springer Book Archive
  • Hardcover ISBN 978-0-306-42152-5
  • Softcover ISBN 978-1-4612-9262-3
  • eBook ISBN 978-1-4613-2137-8
  • Edition Number 1
  • Number of Pages , 246
  • Number of Illustrations 0 b/w illustrations, 0 illustrations in colour
  • Topics Computer Applications in Chemistry
  • Buy this book on publisher's site
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