Hybrid Methods of Molecular Modeling

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 b...

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Bibliographic Details
Call Number:Libro Electrónico
Main Author: Tchougréeff, Andrei L. (Author)
Corporate Author: SpringerLink (Online service)
Format: Electronic eBook
Language:Inglés
Published: Dordrecht : Springer Netherlands : Imprint: Springer, 2008.
Edition:1st ed. 2008.
Series:Progress in Theoretical Chemistry and Physics, 17
Subjects:
Chemistry, Physical and theoretical.
Chemistry-Data processing.
Physical chemistry.
Materials science.
Nanotechnology.
Bioinformatics.
Theoretical Chemistry.
Computational Chemistry.
Physical Chemistry.
Materials Science.
Computational and Systems Biology.
Online Access:Texto Completo
Table of Contents:
  • 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.

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