Computer Software Applications in Chemistry / Edition 1

Computer Software Applications in Chemistry / Edition 1

by Peter C. Jurs
     
 

ISBN-10: 0471847356

ISBN-13: 9780471847359

Pub. Date: 11/05/1986

Publisher: Wiley

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

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Overview

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.

Product Details

ISBN-13:
9780471847359
Publisher:
Wiley
Publication date:
11/05/1986
Pages:
253
Product dimensions:
6.66(w) x 9.48(h) x 0.77(d)

Table of Contents

1Introduction1
2Error, Statistics, and the Floating-Point Number System11
3Curve Fitting25
4Multiple Linear Regression Analysis52
5Numerical Integration67
6Numerical Solution of Differential Equations78
7Matrix Methods and Linear Equation Systems92
8Random Numbers and Monte Carlo Simulation104
9Simplex Optimization136
10Chemical Structure Information Handling157
11Mathematical Graph Theory165
12Substructure Searching190
13Molecular Mechanics and Molecular Dynamics200
14Pattern Recognition216
15Artificial Intelligence and Expert Systems245
16Spectroscopic Library Searching and Structure Elucidation252
17Graphical Display of Data264
18Graphical Display of Molecules279
Index289

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