Essential Computational Modeling in Chemistry
Author： Ciarlet Philippe G.
Publisher： Elsevier Science
Publication year： 2010
E-ISBN: 9780444537614
P-ISBN(Paperback): 9780444537546
P-ISBN(Hardback): 9780444537546
Subject： O241 数值分析;O6-0 chemical principle and method
Language： ENG
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Description
Essential Computational Modeling in Chemistry presents key contributions selected from the volume in the Handbook of Numerical Analysis: Computational Modeling in Chemistry Vol. 10(2005).
Computational Modeling is an active field of scientific computing at the crossroads between Physics, Chemistry, Applied Mathematics and Computer Science. Sophisticated mathematical models are increasingly complex and extensive computer simulations are on the rise. Numerical Analysis and scientific software have emerged as essential steps for validating mathematical models and simulations based on these models. This guide provides a quick reference of computational methods for use in understanding chemical reactions and how to control them. By demonstrating various computational methods in research, scientists can predict such things as molecular properties. The reference offers a number of techniques and the numerical analysis needed to perform rigorously founded computations.
Various viewpoints of methods and applications are available for researchers to chose and experiment with; Numerical analysis and open problems is useful for experimentation; Most commonly used models and techniques for the molecular case is quickly accessible
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