Mapping Active Site Geometry to Activity in Immobilized Frustrated Lewis Pair Catalysts
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The diphosphane-substituted clusters [Ru-3(CO)(10)(dppe)] and [Ru-3(CO)(8)(dppe)(2)] [dppe = 1,2-bis(diphenylphosphanyl)ethane] are shown to catalytically hydrogenate diphenylacetylene. This process is highly solvent-dependent with fragmentation dominating ...
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In \cite{martinelli_2004_open_challenges_in}, a version of Relative Map Filter (\RMF) is proposed to solve the simultaneous localization and map building (SLAM) problem. In the \RMF, the map states contain only quantities invariant under shift and rotat ...
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A parallel study of the radical-copper enzyme Galactose Oxidase (GOase) and a low mol. wt. analog of the active site (Wang et. al. , Science 279, 537 (1998)) was performed with dynamical d. functional and mixed quantum-classical (QM/MM) calcns. This combin ...
A parallel study of the radical copper enzyme galactose oxidase (GOase) and a low mol. wt. analog of the active site was performed with dynamic d. functional and mixed quantum-classical calcns. This combined approach enables a direct comparison of the prop ...