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Hybrid Methods of Molecular Modeling 2008 ed. [Kõva köide]

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  • Formaat: Hardback, 344 pages, kõrgus x laius: 235x155 mm, kaal: 1510 g, XVIII, 344 p., 1 Hardback
  • Sari: Progress in Theoretical Chemistry and Physics 17
  • Ilmumisaeg: 06-Aug-2008
  • Kirjastus: Springer-Verlag New York Inc.
  • ISBN-10: 140208188X
  • ISBN-13: 9781402081880
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  • Kõva köide
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Hybrid Methods of Molecular Modeling 2008 ed.Suurem pilt
  • Formaat: Hardback, 344 pages, kõrgus x laius: 235x155 mm, kaal: 1510 g, XVIII, 344 p., 1 Hardback
  • Sari: Progress in Theoretical Chemistry and Physics 17
  • Ilmumisaeg: 06-Aug-2008
  • Kirjastus: Springer-Verlag New York Inc.
  • ISBN-10: 140208188X
  • ISBN-13: 9781402081880
Teised raamatud teemal:
Püsilink: https://www.kriso.ee/db/9781402081880.html
Märksõnad:
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. 

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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)

Molecular modeling: Motivation and general setting.- Molecular potential
energy.- Basics of quantum mechanical technique.- Alternative
representations.- Basics of quantum chemistry.- Alternative tools.-
Separating electronic variables.- Hybrid perspective: Ab initio methods.-
Pseudopotential methods and valence approximation.- Hartree-Fock-Roothaan
based semiempirics.- Non-Hartree-Fock semiempirics.- Molecular mechanics.-
Hybrid methods for complex systems.- Deductive molecular mechanics:
Motivation.- Electronic structure in SLG approximation.- DMM family.- What is
DMM?.- Intersubsystem frontier.- Conclusion.- Coordination compounds:
Characteristic of coordination compounds (CCs).- Hybrid and classical models
of CCs.- Qualitative picture of bonding in metal complexes.- Hybrid model for
CCs.- Mechanistic model for stereochemistry of CCs.- Hybrid models of
spin-active compounds.- Conclusion.