Multihole water oxidation catalysis on haematite photoanodes revealed by operando spectroelectrochemistry and DFT
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The chemical and electrochemical promotion of highly dispersed nanofilm Rh catalysts (dispersion: about 10 %, film thickness: 40 nm) has been investigated for the first time. To this end Rh metal was sputter-deposited, either on a purely ionic conductor (8 ...
We studied protons attached to bridging O atoms in the vicinity of the Si(100)-SiO2 interface through density-functional calculations for realistic interface models. These protons do not disrupt the bonding network except in the case of strained SiO bonds ...
[Pd(PPh3)4]/Cul served as an efficient catalyst for the reaction of three readily available starting materials to give 3-(diarylmethylene)indolin-2-ones, e.g., I, through a sequence of intermol. Sonogashira reaction/intermol. carbopalladation/C-H activatio ...
The primary metabolic route for D-xylose, the second most abundant sugar in nature, is via the pentose phosphate pathway after a two-step or three-step conversion to xylulose-5-phosphate. Xylulose kinase (XK; EC 2.7.1.17) phosphorylates D-xylulose, the las ...
Recently, a novel metal Mg2+-dependent phosphatase activity has been discovered in the N-terminal domain of the soluble epoxide hydrolase (sEH), opening a new branch of fatty acid metabolism and providing an additional site for drug targeting. Importantly, ...
Reaction pathways during CO2 hydrogenation catalyzed by the Ru dihydride complex [Ru(dmpe)2H2] (dmpe=Me2PCH2CH2PMe2) have been studied by DFT calculations and by IR ...
The reaction mechanism for nitrous oxide (N2O) direct decomposition into molecular nitrogen and oxygen was studied on binuclear iron sites in Fe-ZSM-5 zeolite using the density functional theory (DFT). Starting from the hydroxylated bi-iron complex ...
We present a detailed analysis of the addition-elimination reaction pathways for the gas-phase conversion of molecular hydrogen and methane on FeO(+) to water and methanol, respectively, using first-principles calculations. These two reactions represent pa ...
Caspases are fundamental targets for pharmaceutical interventions in a variety of diseases involving disregulated apoptosis. Here, we present a quantum mechanics/mol. mechanics Car-Parrinello study of key steps of the enzymic reaction for a representative ...
Hybrid Car-Parrinello QM/MM calcns. are used to investigate the reaction mechanism of hydrolysis of a common b-lactam substrate (cefotaxime) by the monozinc b-lactamase from Bacillus cereus (BcII). The calcns. suggest a fundamental role for an active site ...
