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

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d10-ML2 Complexes: Structure, Bonding, and Catalytic Activity,tivity to the phosphine ligands at the metal center. A red thread throughout the chapter, and our methodology in general, is the application of the activation strain model of chemical reactivity. This is a predictive model that provides a quantitative relationship between trends in barrier heights a

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Book 2016chemical processes are also relevant..The individual volumes in the series are thematic. Thegoal of each volume is to give the reader, whether at a university or in industry, a comprehensive overview of an area where new insights are emerging that are of interest to a larger scientific audience. Thu

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Travel Demand Management in Asian Contextproductive area of research in the last two decades. This review summarizes basic general ideas in both QM/MM methods and the computational study of selectivity and presents selected results on the study of three of the most representative examples of these applications: rhodium-catalyzed hydrogenat

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Building Transport Systems for Peoplel emphasis on studies addressing catalytic processes. We focused on modeling studies in which the solvent, either water or nonaqueous, is explicitly represented. Where available, comparison is made with results obtained from static calculations based on reduced model systems (clusters). In doing so,

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https://doi.org/10.1007/978-4-431-93954-2 review important works in the field and, in more detail, discuss our own studies of electronic spectroscopy and reactive photochemistry. These include binary metal carbonyl photodissociation and subsequent non-adiabatic relaxation, Jahn–Teller and pseudo-Jahn–Teller effects, photoisomerization of t

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Mary J. Thornbush,Oleg Golubchikovlly active metal complexes. This ongoing research project has been designated the ‘Fragment-oriented Design of Catalysts’ and aims at providing design principles for a more rational development of catalysts. To this end, we have performed a series of studies in which we systematically investigate th

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Mary J. Thornbush,Oleg Golubchikovate. CH activation reactions have been reported for a variety of transition metals and main-group metals. This chapter highlights recent quantum-mechanical studies that have used energy decomposition analysis (EDA) to provide insight into σ-coordination complexes and transition states for alkane CH