Computer Software Applications in Chemistry / Edition 2

Computer Software Applications in Chemistry / Edition 2

by Peter C. Jurs
     
 

Intended specifically for practicing professionals and advanced students in chemistry and biochemistry, this invaluable book covers the full range of the computer applications in these fields, including numerical, nonnumerical, and graphics applications. New material includes multiple linear regression using MREG, principal-components analysis, Monte Carlo

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Overview

Intended specifically for practicing professionals and advanced students in chemistry and biochemistry, this invaluable book covers the full range of the computer applications in these fields, including numerical, nonnumerical, and graphics applications. New material includes multiple linear regression using MREG, principal-components analysis, Monte Carlo integration, parameterization of the force field, and molecular modeling software.

Major areas covered include:
* Error, Statistics, and the Floating-Point Number System
* Curve Fitting
* Multiple Linear Regression Analysis
* Numerical Integration
* Numerical Solution of Differential Equations
* Matrix Methods and Linear Equation Systems
* Random Numbers and Monte Carlo Simulation
* Simplex Optimization
* Chemical Structure Information Handling
* Mathematical Graph Theory
* Substructure Searching
* Molecular Mechanics and Molecular Dynamics
* Pattern Recognition
* Artificial Intelligence and Expert Systems
* Spectroscopic Library Searching and Structure Elucidation
* Graphical Display of Data and of Molecules

Whatever your area of research, this comprehensive, lucidly written book offers an indispensable resource of computer applications that will facilitate your work.

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Product Details

ISBN-13:
9780471105879
Publisher:
Wiley
Publication date:
02/02/1996
Edition description:
REV
Pages:
304
Product dimensions:
6.42(w) x 9.57(h) x 0.79(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.

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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