Titlebook: Computational Modeling of Homogeneous Catalysis; Feliu Maseras,Agustí Lledós Book 2002 Springer Science+Business Media Dordrecht 2002 Ion.

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,The N≡N Triple Bond Activation by Transition Metal Complexes,easier . triple bond utilization, which could occur via various ways including protonation, nucleophilic addition, hydrogenation and coordination of another transition metal center. As example, we report the density functional (B3LYP) studies of the reaction mechanism of model complex ., .]. where .

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René F. W. Diekstra,Keith Hawton first part how bulky Ar and R groups can be used to enhance chain growth and suppress chain termination for this type of catalyst. The second part concentrates on the ability of bis-imine catalysts to produce branched polymers and the way in which the branching can be controlled by changing the sub

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Renée: Chronicle of a misspent lifealytic cycle, such as insertion of carbon dioxide into the metal-hydride bond, reductive elimination of formic acid, and metathesis of the transition-metal formate intermediate with a dihydrogen molecule are discussed, based on recent theoretical works. Theoretically evaluated energy changes are com

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S. M. Yasir Arafat,Murad M. Khan methods with phosphines modeled as . were able to provide a general picture of the complicated reaction cycle, but could not tackle more delicate issues as regioselectivity and enantioselectivity. The modeling of real-world phosphines with hybrid quantum mechanics/molecular mechanics (QM/MM) method

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Suicide in Contemporary Young Adult Novelsdefined regio- and stereochemistry, which increase the potential applications of boron derivatives in synthetic organic chemistry. This chapter reports and discusses theoretical studies on the reaction mechanisms of transition metal catalyzed borations.

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Psychology, Suicide, and Literature, detail by ab initio molecular dynamics and combined quantum mechanics and molecular mechanics (QM/MM) simulations. The nature of the unique structural features observed in the pre-catalyst, ., and its bis(trichlorosilyl) derivatives have been explored. Using the combined QM/MMmethod we have been ab

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