Concept

Cinétique chimique

Publications associées (598)

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Benchmarking machine-readable vectors of chemical reactions on computed activation barriers

Ksenia Briling, Puck Elisabeth van Gerwen, Yannick Calvino Alonso, Malte Martin Franke

In recent years, there has been a surge of interest in predicting computed activation barriers, to enable the acceleration of the automated exploration of reaction networks. Consequently, various predictive approaches have emerged, ranging from graph-based ...

Royal Soc Chemistry2024

Cyanobacterial blooms occur at increasing frequency and intensity, notably in freshwater. This leads to the introduction of complex mixtures of their products, i.e., cyano-metabolites, to drinking water treatment plants. To assess the fate of cyano-metabol ...

Amer Chemical Soc2024

Optimality principles for the analysis of biological processes across scales: From enzyme kinetics to microbiome dynamics

Asli Sahin

Microorganisms are essential for life on Earth, performing key roles in numerous biological processes. Their influence extends across a wide spectrum, from human health and ecological balance to advancements in biotechnology and industrial applications. Th ...

EPFL2024

Oxidation processes and me

Urs von Gunten

This publication summarizes my journey in the field of chemical oxidation processes for water treatment over the last 30+ years. Initially, the efficiency of the application of chemical oxidants for micropollutant abatement was assessed by the abatement of ...

Pergamon-Elsevier Science Ltd2024

In Situ Synthesis of CuxO/N Doped Graphdiyne with Pyridine N Configuration for Ammonia Production via Nitrate Reduction

Sophia Haussener, Roberto Valenza, Jian Li

Electroreduction of nitrate to ammonia provides an interesting pathway for wastewater treatment and valorization. Cu-based catalysts are active for the conversion of NO3− to NO2− but suffer from an inefficient hydrogenation process of NO2−. Herein, CuxO/N- ...

2024

Microsecond time-resolved cryo-electron microscopy has emerged as a novel approach for directly observing protein dynamics. By providing microsecond temporal and near-atomic spatial resolution, it has the potential to elucidate a wide range of dynamics tha ...

2024

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This study reports the development of a new Ti-Zr-Mn-based AB 2 type hydrogen storage alloys for a two-stage metal hydride hydrogen compressor (MHHC). The hydrogen storage alloys are designed to compress hydrogen from 35 to 865 bar within a temperature dif ...

Pergamon-Elsevier Science Ltd2024

Densification and shaping of pure Cu-BTC powders using a solid-state chemical transformation

Wendy Lee Queen, Mathieu Soutrenon, Jordi Espin Marti, Mehrdad Asgari, Vikram Vinayak Karve, Alexandre Mabillard

MOFs are a class of porous crystalline materials whose unique properties have led to applicability in several fields ranging from gas adsorption to drug delivery. Despite their high potential, MOFs are usually found as fine powders, a property that can lim ...

Iop Publishing Ltd2024

Operando identification of a side-on nickel superoxide intermediate and the mechanism of oxygen evolution on nickel oxyhydroxide

Xile Hu, Lichen Bai, Seunghwa Lee

The oxygen evolution reaction (OER) is a key electrochemical reac-tion relevant to energy storage. Ni-containing bimetallic oxyhydrox-ides are among the most active OER catalysts in alkaline medium, but the mechanism of OER on pure Ni oxyhydroxide remains ...

ELSEVIER2023

Bayesian Optimization for Chemical Reactions

Philippe Schwaller, Jeff Guo, Bojana Rankovic

Reaction optimization is challenging and traditionally delegated to domain experts who iteratively pro-pose increasingly optimal experiments. Problematically, the reaction landscape is complex and often requires hundreds of experiments to reach convergence ...

Bern2023