Computer Software Applications in Chemistry / Edition 1

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This unique presentation of computer software applications in chemistry goes beyond hardware interfacing and computer lab use. The book is organized by topic: general aspects of computers, solution of equations by numerical means, abstract (nonnumerical) chemical-structure information handling and molecular mechanics, and graphical displays of data and molecular structures. Each topic is supplemented frequently by FORTRAN programs which illustrate the ways in which computer software is applicable to the chemical field.
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Editorial Reviews

New edition of a text showing readers how to use chemistry software to graphically depict chemical structures, write code to solve equations, and conduct spectroscopic library searches, among other tasks. Organization is in three sections: an introduction to computers and computing, which includes algorithm design, floating point number system, and error and statistics; numerical methods--curve fitting, numerical solutions to differential equations, and matrix methods; and non-numerical methods--chemical structure information handling, graph theory, artificial intelligence and expert systems, and structure elucidation. Annotation c. Book News, Inc., Portland, OR (
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Product Details

  • ISBN-13: 9780471847359
  • Publisher: Wiley, John & Sons, Incorporated
  • Publication date: 11/5/1986
  • Edition number: 1
  • Pages: 253
  • Product dimensions: 6.66 (w) x 9.48 (h) x 0.77 (d)

Meet the Author

PETER C. JURS is Professor of Chemistry at the Pennsylvania State University and the author of Basic Programming for Chemists: An Introduction, also published by Wiley.

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Table of Contents

1 Introduction 1
2 Error, Statistics, and the Floating-Point Number System 11
3 Curve Fitting 25
4 Multiple Linear Regression Analysis 52
5 Numerical Integration 67
6 Numerical Solution of Differential Equations 78
7 Matrix Methods and Linear Equation Systems 92
8 Random Numbers and Monte Carlo Simulation 104
9 Simplex Optimization 136
10 Chemical Structure Information Handling 157
11 Mathematical Graph Theory 165
12 Substructure Searching 190
13 Molecular Mechanics and Molecular Dynamics 200
14 Pattern Recognition 216
15 Artificial Intelligence and Expert Systems 245
16 Spectroscopic Library Searching and Structure Elucidation 252
17 Graphical Display of Data 264
18 Graphical Display of Molecules 279
Index 289
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