Hybrid Methods of Molecular Modeling - Tchougréeff, Andrei L.; SpringerLink (Online service) (Dordrecht : Springer Netherlands : Imprint: Springer, 2008)
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.
Keywords: Chemistry, Physical and theoretical; Chemoinformatics; Physical chemistry; Materials science; Nanotechnology; Bioinformatics .; Computational biology .; Theoretical and Computational Chemistry; Computer Applications in Chemistry; Physical Chemistry; Materials Science, general; Nanotechnology; Computer Appl. in Life Sciences