Computer Software Applications in Chemistry / Edition 2

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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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Editorial Reviews

New edition of a text showing readers how to use chemistry software to graphically depict chemical structures, write code to solve equations, and conduct spectroscopic library searches, among other tasks. Organization is in three sections: an introduction to computers and computing, which includes algorithm design, floating point number system, and error and statistics; numerical methods--curve fitting, numerical solutions to differential equations, and matrix methods; and non-numerical methods--chemical structure information handling, graph theory, artificial intelligence and expert systems, and structure elucidation. Annotation c. Book News, Inc., Portland, OR (
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Product Details

  • ISBN-13: 9780471105879
  • Publisher: Wiley
  • Publication date: 2/2/1996
  • Edition description: REV
  • Edition number: 2
  • 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.

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Table of Contents

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.


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