Hybrid Methods of Molecular Modeling

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.