SET processes in Lewis acid–base reactions: the tritylation of N-heterocyclic carbenes

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A Cobalt Nanocatalyst for the Hydrogenation and Oxidative Dehydrogenation of N-heterocycles

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Catalytic hydrogenation and oxidative dehydrogenation of N-heterocycles to produce tetrahydroquinoline and quinoline derivatives are important reactions of particular importance in the agrochemical and pharmaceutical industries. Herein, we report earth-abu ...

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Expanding computational biochemistry towards complex and non-natural compounds

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In the beginning was the metabolism. The biochemical processes that make life possible transformed the soup of chemicals into the life on Earth we know today. Since then, living organisms have evolved, and life on Earth has become more complex. Living orga ...

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What do we talk about, when we talk about single-crystal termination-dependent selectivity of Cu electrocatalysts for CO2 reduction? A data-driven retrospective

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We mine from the literature experimental data on the CO2 electrochemical reduction selectivity of Cu single crystal surfaces. We then probe the accuracy of a machine learning model trained to predict faradaic efficiencies for 11 CO2 reduction reaction prod ...

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CO2 Capture and Release in Amine Solutions: To What Extent Can Molecular Simulations Help Understand the Trends?

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Absorption in amine solutions is a well-established advanced technology for CO2 capture. However, the fundamental aspects of the chemical reactions occurring in solution still appear to be unclear. Our previous investigation of aqueous monoethanolamine (ME ...

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Understanding the growth mechanism of BaZrS3 chalcogenide perovskite thin films from sulfurized oxide precursors

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Barium zirconium sulfide (BaZrS3) is an earth-abundant and environmentally friendly chalcogenide perovskite with promising properties for various energy conversion applications. Recently, sulfurization of oxide precursors has been suggested as a viable sol ...

IOP Publishing Ltd2023

Equivariant Neural Architectures for Representing and Generating Graphs

Clément Arthur Yvon Vignac

Graph machine learning offers a powerful framework with natural applications in scientific fields such as chemistry, biology and material sciences. By representing data as a graph, we encode the prior knowledge that the data is composed of a set of entiti ...

EPFL2023

Isolation, Characterisation and Reactivity of N-Heterocyclic Diazoolefins

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Examples for applications of nitrous oxide in organic synthesis remain rare up until today. First mayor contributions of our group were published in 2012, when nitrous oxide was successfully captured by N-heterocyclic carbenes. Subsequent studies investiga ...

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Recent Advances in Group 14 and 15 Lewis Acids for Frustrated Lewis Pair Chemistry

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Frustrated Lewis pairs (FLP) which rely on the cooperative action of Lewis acids and Lewis bases, played a prominent role in the advancement of main-group catalysis. While the early days of FLP chemistry witnessed the dominance of boranes, there is a growi ...

WILEY-V C H VERLAG GMBH2022

How Robust Is the Reversible Steric Shielding Strategy for Photoswitchable Organocatalysts?

Anne-Clémence Corminboeuf, Simone Gallarati, Raimon Fabregat I De Aguilar-Amat, Veronika Juraskova

A highly appealing strategy to modulate a catalyst's activity and/or selectivity in a dynamic and noninvasive way is to incorporate a photoresponsive unit into a catalytically competent molecule. However, the description of the photoinduced conformational ...

AMER CHEMICAL SOC2022

Defects in III-N LEDs: experimental identification and impact on electro-optical characteristics

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III-N light-emitting-diodes (LEDs) are subject of intense investigations, thanks to their high efficiency and great reliability. The quality of the semiconductor material has a significant impact on the electro-optical performance of LEDs: for this reason, ...

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Removing Algorithmic Discrimination (With Minimal Individual Error)

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We address for the first time the problem of correcting group discriminations within a score function, while minimizing the individual error. Each group is described by a probability density function on the set of profiles. We first solve the problem analy ...

2022