Titlebook: Computational Studies in Organometallic Chemistry; Stuart A. Macgregor,Odile Eisenstein Book 2016 Springer International Publishing Switze

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QM/MM Calculations on Selectivity in Homogeneous Catalysis,electivity and presents selected results on the study of three of the most representative examples of these applications: rhodium-catalyzed hydrogenation, rhodium-catalyzed hydroformylation, and copper-catalyzed cyclopropanation.

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Book 2016es spans the entire Periodic Table and addresses structure and bonding issues associated with all of the elements. It also focuses attention on new and developing areas of modern structural and theoretical chemistry such as nanostructures, molecular electronics, designed molecular solids, surfaces,

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Building Transport Systems for People we show how the mechanistic insight provided by modeling studies of reactions involving charge separation (e.g., proton release) or unsaturated species may qualitatively and quantitatively change when more extended model systems are considered. General aspects of the methodology are also presented.

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Mary J. Thornbush,Oleg Golubchikovactivation reactions. These studies have provided new conceptual understanding of CH activation reactions and detailed insight into the physical nature and magnitude of interaction between alkanes with transition metals and main-group metals.

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Modelling and Rationalizing Organometallic Chemistry with Computation: Where Are We?,escribe the way in which the modelling of chemical systems has evolved over time, using metallocene chemistry as an example, and highlight the successes and limitations of simple models that were mandatory in the early days of the discipline. A number of more recent case studies are then presented w