Progress in Theoretical Chemistry and Physics

Hybrid Methods of Molecular Modeling

Authors: Tchougréeff, Andrei L.

  • 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
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eBook $439.00
price for USA (gross)
  • ISBN 978-1-4020-8189-7
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  • Included format: PDF
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  • Immediate eBook download after purchase
Hardcover $559.00
price for USA
  • ISBN 978-1-4020-8188-0
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
Softcover $559.00
price for USA
  • ISBN 978-90-481-7799-8
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
About this book

Hybrid Methods of Molecular Modeling is a self-contained advanced review volume. It provides a step by step derivation of the consistent theoretical picture of hybrid modeling methods and a thorough analysis of the concepts and current practical methods of hybrid modeling based on this theory.

The book presents its material sequentially, paying attention both to the physical soundness of the approximations used and to the mathematical rigor necessary for the practical development of the robust modeling code. Historical remarks are given when it is necessary to put the current work in a more general context and to establish a relationship with other areas of computational chemistry.

The reader should have experience with the rudimentary concepts of computational chemistry and/or molecular modeling. A basic knowledge of operators, wave functions, and electron densities is required. The book is also intended both for practicing experts in computational materials science, nanoscience, biochemistry, and those who are interested in broadening their knowledge with the current concepts of hybrid modeling and its limitations.

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)


Table of contents (4 chapters)

  • Molecular Modeling: Problem Formulation and Wrapping Contexts

    Pages 1-93

  • Models of Molecular Structure: Hybrid Perspective

    Pages 95-204

  • Deductive Molecular Mechanics: Bridging Quantum and Classical Models of Molecular Structure

    Pages 205-274

  • Synthesis: Hybrid Molecular Models for Coordination Compounds

    Pages 275-332

Buy this book

eBook $439.00
price for USA (gross)
  • ISBN 978-1-4020-8189-7
  • Digitally watermarked, DRM-free
  • Included format: PDF
  • ebooks can be used on all reading devices
  • Immediate eBook download after purchase
Hardcover $559.00
price for USA
  • ISBN 978-1-4020-8188-0
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
Softcover $559.00
price for USA
  • ISBN 978-90-481-7799-8
  • Free shipping for individuals worldwide
  • Usually dispatched within 3 to 5 business days.
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Bibliographic Information

Bibliographic Information
Book Title
Hybrid Methods of Molecular Modeling
Authors
Series Title
Progress in Theoretical Chemistry and Physics
Series Volume
17
Copyright
2008
Publisher
Springer Netherlands
Copyright Holder
Springer Science+Business Media B.V.
eBook ISBN
978-1-4020-8189-7
DOI
10.1007/978-1-4020-8189-7
Hardcover ISBN
978-1-4020-8188-0
Softcover ISBN
978-90-481-7799-8
Series ISSN
1567-7354
Edition Number
1
Number of Pages
XVIII, 344
Topics