Publication

Mechanism for the Substitution of an Aqua Ligand of UO2(OH2)(5)(2+) by Chloride

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Infrared thermography is a powerful tool to investigate the dynamic evolution of temperature in chemical reactions. The CO2 hydrogenation reaction is an ideal model reaction to assess the presented technique due to its high exothermicity. Various dynamic e ...

AMER CHEMICAL SOC2020

Computational Modeling of the Oxygen Evolution Reaction at Semiconductor-Water Interfaces: A Path Towards Breaking Linear Scaling Relationships

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Photoelectrochemical water splitting is a promising source of clean, renewable fuel in the form of hydrogen. Despite extensive research endeavors, the widespread adoption of this technology is impeded due to suboptimal catalysts for the oxygen evolution re ...

EPFL2020

Catalytic Enantioselective Functionalizations of C-H Bonds by Chiral Iridium Complexes

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The development of catalytic enantioselective transformations, enabling the construction of complex molecular scaffolds from simple precursors, has been a long-standing challenge in organic synthesis. Recent achievements in transition-metal catalyzed enant ...

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Molecular understanding of the electrochemical oxidation of metals and the electro-reduction of metal oxides is of pivotal importance for the rational design of catalyst-based devices where metal(oxide) electrodes play a crucial role. Operando monitoring a ...

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ROYAL SOC CHEMISTRY2020

Reactions of pyrrole, imidazole, and pyrazole with ozone: kinetics and mechanisms

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Five-membered nitrogen-containing heterocyclic compounds (azoles) belong to potential moieties in complex structures where transformations during ozonation can occur. This study focused on the azole-ozone chemistry of pyrrole, imidazole, and pyrazole as mo ...

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Mechanistic investigations into homogeneously catalyzed reactions are essential for the fur-ther development of synthetic methodologies. Insights in the overall reaction pathway and vital steps such as the rate-determining and selectivity-determining steps ...

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The classical nucleation theory (CNT) is the most common theoretical framework used to explain particle formation. However, nucleation is a complex process with reaction pathways which are often not covered by the CNT. Herein, we study the formation mechan ...

Wiley-VCH Verlag GmbH2020

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Water splitting offers the opportunity for storing solar energy and, thus, producing carbon-neutral and renewable solar fuels. The process, known as artificial photosynthesis, is limited by the electrocatalytic conversion of water into molecular oxygen. El ...

EPFL2020

Machine-Learning of Atomic-Scale Properties Based on Physical Principles

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We briefly summarize the kernel regression approach, as used recently in materials modelling, to fitting functions, particularly potential energy surfaces, and highlight how the linear algebra framework can be used to both predict and train from linear fun ...

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Colloidal nanoparticles exhibit unique size-dependent properties differing from their bulk counterpart, which can be particularly relevant for catalytic applications. To optimize surface-mediated chemical reactions, the understanding of the microscopic str ...

2020