Computer Software Applications in Chemistry

Jurs, Peter C.

ISBN 10: 0471847356 / ISBN 13: 9780471847359

Published by Wiley-Interscience, 1986

About this Item

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Bibliographic Details

• Title: Computer Software Applications in Chemistry
• Publisher: Wiley-Interscience
• Publication Date: 1986
• Language: English
• ISBN 10: 0471847356
• ISBN 13: 9780471847359
• Binding: paperback
• Condition: Acceptable

About this title

Synopsis

This book on computer software applications in chemistry goes beyond hardware interfacing and computer lab use. It is organized by topic - general aspects of computers, solution of equations by numerical means, abstract (non-numerical) 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.

From the Back Cover

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.