Over the past several decades there have been major advances in ourability to computationally evaluate the electronic structure ofinorganic molecules, particularly transition metal systems. Thisadvancement is due to the Moore's Law increase in computingpower as well as the impact of density functional theory (DFT) andits implementation in commercial and freeware programs for quantumchemical calculations. Improved pure and hybrid density functionalsare allowing DFT calculations with accuracy comparable tohigh-level Hartree ...

Computational Inorganic and Bioinorganic Chemistry 2009, Wiley, Chichester, England

ISBN-13: 9780470699973