Publications related to On decoupling rate processes in chemical reaction systems - Methods and applications

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

Computational fluid dynamics simulations of the heat transfer properties of graphene-based nanolubricants and application to hydrodynamic lubrication

Roberto Guarino

In this paper, we consider experimental data available for graphene-based nanolubricants to evaluate their convective heat transfer performance by means of computational fluid dynamics (CFD) simulations. Single-phase models with temperature-dependent prope ...

Aip Publishing2024

New Applications of 1,3,2-Diazaphospholenes in Catalysis

Johannes Klett

The constant urge to construct new molecules in an economical and sustainable fashion led to the development of numerous metal-catalyzed transformations. Organocatalysts consisting of abundant and more sustainable elements offer an elegant solution to over ...

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

Controlling On-Surface Photoactivity: The Impact of π-Conjugation in Anhydride-Functionalized Molecules on a Semiconductor Surface

Karl-Heinz Ernst, Christian Wäckerlin

On-surface synthesis has become a prominent method for growing low-dimensional carbon-based nanomaterials on metal surfaces. However, the necessity of decoupling organic nanostructures from metal substrates to exploit their properties requires either trans ...

Wiley-VCH Verlag GmbH2024

Rate-Determining Step for Electrochemical Reduction of Carbon Dioxide into Carbon Monoxide at Silver Electrodes

Sophia Haussener, Etienne Boutin

Silver is one of the most studied electrode materials for the electrochemical reduction of carbon dioxide into carbon monoxide, a product with many industrial applications. There is a growing number of reports in which silver is implemented in gas diffusio ...

2024

Accurate and agile flight with winged drones

Valentin Wüest

Drones hold promise to assist in civilian tasks. To realize this application, future drones must operate within large cities, covering large distances while navigating within cluttered urban landscapes. The increased efficiency of winged drones over rotary ...

EPFL2024

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

Mesh-based topology, shape and sizing optimization of ribbed plates

In this paper, we present a new parameterization and optimization procedure for minimizing the weight of ribbed plates. The primary goal is to reduce embodied CO2 in concrete floors as part of the effort to diminish the carbon footprint of the construction ...

Springer2024

Thermal conductivity of Li 3 PS 4 solid electrolytes with ab initio accuracy

Michele Ceriotti, Federico Grasselli

The vast amount of computational studies on electrical conduction in solid-state electrolytes is not mirrored by comparable efforts addressing thermal conduction, which has been scarcely investigated despite its relevance to thermal management and (over)he ...

Amer Physical Soc2024