Computer Chemistry: 1st Edition (Hardback) book cover

Computer Chemistry

1st Edition

By Mario Marsili

CRC Press

208 pages

Purchasing Options:$ = USD
Hardback: 9781138105010
pub: 2017-07-13
eBook (VitalSource) : 9781315150468
pub: 2017-07-28
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Computer Chemistry illustrates the methods and philosophies of how a computer can be instructed to "understand" chemical facts, formulas and rules. It focuses on discussions of all of the major sections in both theoretical framework and practical application through examples. It includes the Synthesis Design Systems for the simulation of chemical reactions, the Structure Elucidation Systems for the interpretation of spectral data, the Molecular Modelling Systems for the visualization of chemical structures and the calculation of physico-chemical parameters.

Table of Contents

Introduction. The Computer as Laboratory. Problem Solving and Artificial Intelligence. Molecular Modelling. Autodeductive Systems for Reaction Kinetics. Structure Elucidation Systems. Computer Simulation of Organic Reactions. Index.

About the Series

CRC Press Revivals

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Subject Categories

BISAC Subject Codes/Headings:
SCIENCE / Chemistry / General