Overview
- Presents a rigorous treatment of the derivations of hybrid methods of molecular modeling
- Explains the concepts and current methodologies of hybrid methods
- Explicitly describes the approximations assumed in the modeling code
- Applies theoretical hybrid methods to problems of importance to chemists, biochemists, and materials researchers
- Includes supplementary material: sn.pub/extras
Part of the book series: Progress in Theoretical Chemistry and Physics (PTCP, volume 17)
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Table of contents (4 chapters)
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Front Matter
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Back Matter
Keywords
About this book
Hybrid Methods of Molecular Modeling is a self-contained advanced review offering step by step derivation of the consistent theoretical picture of hybrid modeling methods and the thorough analysis of the concepts and current practical methods of hybrid modeling based on this theory.
Hybrid Methods of Molecular Modeling presents its material in a sequential way paying attention both to the physical soundness of the approximations used and to the mathematical rigor necessary for practical developing of the robust modeling code. Historical remarks are given when it is necessary to put the current presentation in a more general context and to establish relation with other areas of computational chemistry. The reader should have experience with basic concepts of computational chemistry and/or molecular modeling. Basic knowledge of operators, wave functions, electron densities is necessary.
Reviews
From the reviews:
"This book is an advanced treatise on hybrid methods of molecular modeling. It provides a thorough and relatively self-contained presentation of the theoretical foundations of hybrid modeling with detailed derivations of the key equations and discussion of approximations for their solution. … As such, this is a very useful reference for graduate students, practicing experts, and developers … . Overall, this book is a novel contribution to the field of hybrid modeling that lays the foundation for formulating a useful general QM/MM modeling approach." (Darrin York, Journal of the American Chemical Society, Vol. 131 (42), 2009)
Authors and Affiliations
Bibliographic Information
Book Title: Hybrid Methods of Molecular Modeling
Authors: Andrei L. Tchougréeff
Series Title: Progress in Theoretical Chemistry and Physics
DOI: https://doi.org/10.1007/978-1-4020-8189-7
Publisher: Springer Dordrecht
eBook Packages: Chemistry and Materials Science, Chemistry and Material Science (R0)
Copyright Information: Springer Science+Business Media B.V. 2008
Hardcover ISBN: 978-1-4020-8188-0Published: 06 August 2008
Softcover ISBN: 978-90-481-7799-8Published: 22 November 2010
eBook ISBN: 978-1-4020-8189-7Published: 01 August 2008
Series ISSN: 1567-7354
Series E-ISSN: 2215-0129
Edition Number: 1
Number of Pages: XVIII, 344
Topics: Theoretical and Computational Chemistry, Computer Applications in Chemistry, Physical Chemistry, Materials Science, general, Nanotechnology, Computer Appl. in Life Sciences