Enhanced descriptions from Syndetics:

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.

Table of contents provided by Syndetics

• 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
• Graphical Display of Molecules
• Index

Reviews provided by Syndetics

CHOICE Review

This slim volume (1st ed., CH, Apr'87) includes a remarkable range of material. Half deals with utility software and numerical methods for tasks such as curve fitting, numerical integration, numerical solution of differential equations, and use of pseudorandom numbers. Another third discusses areas of active research in chemistry, such as information handling (for chemical structures, infrared spectra, and mass spectra), molecular mechanics, pattern recognition, and artificial intelligence. The book concludes with graphic methods for displaying data and molecular structures. (Understandably, molecular orbital calculations are not included.) Distinctive areas of emphasis in this book are reminiscent of the material in the Journal of Chemical Information and Computer Sciences. The book provides a healthy balance of principles, interesting applications, and specific FORTRAN programs of manageable size. In expecting programming competence in FORTRAN, Jurs may be swimming against the tide, but admirably so. Pertinent chapter references. Related books, still relevant, include A.C. Norris, Computational Chemistry (1981), and Thomas L. Isenhour and Peter C. Jurs, Introduction to Computer Programming for Chemists: FORTRAN (2nd ed., 1979). Style and level are appropriate for upper-division undergraduates through professional chemists. A. Viste Augustana College (SD)

Author notes provided by Syndetics

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.