Computational chemistry : an emphasis on practical calculations
Author(s)
Bibliographic Information
Computational chemistry : an emphasis on practical calculations
（Studies in physical and theoretical chemistry, 56）
Elsevier, 1988
- : hardbound
- : paperback
Available at / 25 libraries
-
Kobe University General Library / Library for Intercultural Studies
: paperback430-7-J061000102190
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Toyohashi University of Technology Library図
: hardbound430||JO88901957,
: paperback430.75||JO90902162 -
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Note
Bibliography: p. 669-673
Includes index
Description and Table of Contents
Description
The widespread availability of computers now allows calculations and data processing to be carried out to an extent that would previously have been thought impossible. This book has been written to give the reader some insight into how useful and powerful computers can be in chemical applications. It is assumed that the reader has some knowledge of mathematics - albeit not necessarily of computational methods. What is aimed at here is to allow the reader effectively to use his or her knowledge of mathematics and chemistry in a computational context. The author devotes a large part of the book to discussing programming and providing extensive examples of programs demonstrating good programming practices. Several large-scale programming projects involving topics as diverse as molecular graphics, spectroscopy, and Fourier transforms are included. Programs are given in various forms of BASIC since this is the computer language most commonly accessible to most users. Emphasis is placed upon applications involving personal computers, but the material presented here is easily adaptable to other types of computing environments.
Table of Contents
Some philosophical discourse on the use of computers in chemistry. Part I. A General Look at How Computers Can Be Used in Scientific Applications. A general presentation of various mathematical approaches. A look at the numerical (or computational) approach. Geometrical approaches to problem solving and an introduction to computer graphics. [An example of] A complete program package for people who prefer to use an interpreter. Part II. A Detailed Look at Some Mathematical and Numerical Approaches. Analytical and numerical methods for the solution of algebraic equations. A more complete introduction to numerical methods for solving algebraic equations. An extensive example of the use of numerical root-seeking methods: the calculation of pH in general acid-base equilibria. Numerical methods for getting derivatives and integrals of mathematical functions. Some special functions and how to evaluate them. Determinants and matrices. Differential equations. Model fitting and data analysis. Monte Carlo methods. Part III. Some Computer Applications and Long Program Listings. Molecular Graphics. The generation and plotting of molecular spectra. NMR spectra presented as an example. Fourier Transforms. Appendices: A short glossary of mathematical and computing terms. A short discussion of QB87 (Microsoft QuickBASIC). Some useful differentials. Bibliography. Index.
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