Computer Software Applications in Chemistry

Peter C. Jurs

ISBN 10: 0471847356 / ISBN 13: 9780471847359

Published by John Wiley & Sons, U S A, 1986

About this Item

Hardcover. First Edition. Computer Software Applications in Chemistry. Previous owners name to inside cover. The aim of this book is to provide an overview or survey of computer software applications in chemistry. The coverage of each topic will be introductory, with some advanced material added periodically to selected sections. Leading references to textbooks, review articles, and the primary scientific literature will be given throughout the book for the reader to use in finding more advanced discussions of the points raised. Many sections of the book have complete programmes that perform the computation being discussed, often at a level that is useful in chemical research settings. Each such programme is presented with a complete input and output sequence so that the reader could implement it. Full use of this book as a textbook in a formal course or in a self-paced situation will require access to a mincomputer with a FORTRAN compiler. 253 pp. (We carry a wide selection of titles in The Arts, Theology, History, Politics, Social and Physical Sciences. Academic and Scholarly books and Modern First Editions ,and all types of Educational Reference Literature.).

Seller Inventory # 107160

Bibliographic Details

• Title: Computer Software Applications in Chemistry
• Publisher: John Wiley & Sons, U S A
• Publication Date: 1986
• Language: English
• ISBN 10: 0471847356
• ISBN 13: 9780471847359
• Binding: Cloth
• Edition: First Edition
• Condition: Near Fine
• Dust Jacket Condition: Near Fine
• Seller catalogs:
  • Academic Education Learning Business

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.