Titlebook: Metal-Ligand Interactions in Chemistry, Physics and Biology; Nino Russo,Dennis R. Salahub Book 2000 Springer Science+Business Media Dordre

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CAMEO

Modern Computational Approaches to Modeling Polynuclear Transition Metal Complexes, of the structures in the Protein Data Bank, and an estimated one-third of all purified enzymes, require a metal ion for their biological function [1], and a great many of these contain clusters with more than one metal ion, often participating in very interesting electron and hydrogen transfer reac

Amylase

Metal-Support Interaction In Catalysis,tals constitute an important class of these materials. The properties of a supported metal particle can be fine-tuned by (i) control of particle size, (ii) forming “bimetallic” phases, and (iii) use of the metal-support interaction. The support acts as a supramolecularüar ligand and has been claimed

Banister

Structure and Bonding of M(CO)3(H2O), M(CO)5(NH3), and M(CO)5(PH3) (M = Cr, Mo, W)1,carbonyl complexes containing H.O, NH. and PH. are discussed≪ The geometries are optimized at the MP2 level of theory using valence basis sets of DZ+P quality. The bond dissociation energies are predicted at the CCSD(T) level of theory. The theoretical data are generally in good agreement with exper

dissent

Molecules on Clean and Modified Oxide Surfaces,ta are compared with calculations and it must be concluded that the understanding is far from satisfactory on a quantitative scale, although qualitatively some progress has been made. This is particularily demonstrated for photonstimulated adsorption of NO from NiO. In a second part oxide supported

JECT

Foundations of AB Initio Theory and Applications to Chemisorption and Bulk Properties using the Clutructure aimed to obtain N-electron wave functions of increasing complexity. The presentation of these ab initio methods is more academic than technical with emphasis on concepts rather than on the practical implementations. Examples of application of different methods of increasing accuracy to some

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