Hybrid Methods of Molecular Modeling

• Κύριος συγγραφέας: Tchougréeff, Andrei L. (Συγγραφέας)
• Συγγραφή απο Οργανισμό/Αρχή: SpringerLink (Online service)
• Μορφή: Ηλεκτρονική πηγή Ηλ. βιβλίο
• Γλώσσα: English
• Έκδοση: Dordrecht : Springer Netherlands, 2008.
• Σειρά: Progress in Theoretical Chemistry and Physics, 17
• Θέματα: Chemistry.; Chemoinformatics.; Physical chemistry.; Chemistry, Physical and theoretical.; Bioinformatics.; Computational biology.; Materials science.; Nanotechnology.; Theoretical and Computational Chemistry.; Computer Applications in Chemistry.; Physical Chemistry.; Materials Science, general.; Computer Appl. in Life Sciences.

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...

Πίνακας περιεχομένων:

• 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.