Publications associées à Cinétique chimique

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

Anne-Clémence Corminboeuf, 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

Reactivity of Cyanobacteria Metabolites with Ozone: Multicompound Competition Kinetics

Urs von Gunten

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

Self-catalysed frontal polymerisation enables fast and low-energy processing of fibre reinforced polymer composites

Véronique Michaud, Jacobus Gerardus Rudolph Staal, Baris Çaglar

Frontal polymerisation has the potential to bring unprecedented reductions in energy demand and process time to produce fibre reinforced polymer composites. Production of epoxy-based fibre reinforced polymer parts with high fibre volume content, commonly e ...

2024

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 ...

Swiss Chemical Soc2023

Synthesis of Fluorescent Cyclic Peptides via Gold(I)-Catalyzed Macrocyclization

Jérôme Waser, Aleksandra Radenovic, Beat Fierz, Nathan Cyprien Arsène Ronceray, Wei Cai, Xingyu Liu

Rapid and efficient cyclization methods that form structurally novel peptidic macrocycles are of high importance for medicinal chemistry. Herein, we report the first gold(I)-catalyzed macrocyclization of peptide-EBXs (ethynylbenziodoxolones) via C2-Trp C–H ...

2023

Inferring free-energy barriers and kinetic rates from molecular dynamics via underdamped Langevin models

Sara Bonella, Fabio Pietrucci, David Daniel Girardier

Rare events include many of the most interesting transformation processes in condensed matter, from phase transitions to biomolecular conformational changes to chemical reactions. Access to the corresponding mechanisms, free-energy landscapes and kinetic r ...

Aip Publishing2023