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Computational Chemistry: An Emphasis on Practical Calculations (Studies in Physical and Theoretical Chemistry)
Rok: 1988
ISBN: 9780444429636
OKCZID: 110346970
Citace (dle ČSN ISO 690):
JOHNSTON, Milton D. Computational chemistry: an emphasis on practical calculations. Amsterdam: Elsevier, 1988. 680 s. Studies in physical and theoretical chemistry, vol. 56.
Anotace
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.