Hybrid Methods of Molecular Modeling [E-Book] / by Andrei L. Tchougréeff.
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...
Saved in:
Full text |
|
Personal Name(s): | Tchougréeff, Andrei L. author |
Imprint: |
Dordrecht :
Springer Netherlands,
2008
|
Physical Description: |
XVIII, 344 p. online resource. |
Note: |
englisch |
ISBN: |
9781402081897 |
DOI: |
10.1007/978-1-4020-8189-7 |
Series Title: |
/* Depending on the record driver, $field may either be an array with
"name" and "number" keys or a flat string containing only the series
name. We should account for both cases to maximize compatibility. */?>
Progress in Theoretical Chemistry and Physics ;
17 |
Subject (LOC): |
- 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.