Computational Inorganic and Bioinorganic Chemistry - Solomon, Edward I (Editor), and Scott, Robert A (Editor), and King, R Bruce (Editor)
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Over the past several decades there have been major advances in our ability to computationally evaluate the electronic structure of inorganic molecules, particularly transition metal systems. This advancement is due to the Moore's Law increase in computing power as well as the impact of density functional theory (DFT) and its implementation in commercial and freeware programs for quantum chemical calculations. Improved pure and hybrid density functionals are allowing DFT calculations with accuracy comparable to high-level ...

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

ISBN-13: 9780470699973