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Imaging Catalysis: Operando Investigation of the CO2 Hydrogenation Reaction Dynamics by Means of Infrared Thermography

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Grand canonical Brownian dynamics simulations of adsorption and self-assembly of SAS-6 rings on a surface

Pierre Gönczy, Niccolo Banterle

The Spindle Assembly Abnormal Protein 6 (SAS-6) forms dimers, which then self-assemble into rings that are critical for the nine-fold symmetry of the centriole organelle. It has recently been shown experimentally that the self-assembly of SAS-6 rings is st ...

AIP Publishing2023

Oxidative Water Treatment: The Track Ahead

Urs von Gunten

Chemical oxidation has been applied in municipal water treatment for more than a century, initially for disinfection. In the early decades, chlorine disinfection was adopted in the fight against waterborne disease. However, the oxidative properties of chlo ...

2023

Advancing Glycan Analysis: Cryogenic Ion Spectroscopy for Database-Driven Identification

Ali H Abikhodr

Glycans play a pivotal role in both physiological processes; however, the field of glycobiology remains relatively understudied within biochemistry. The intricate complexity of glycans, coupled with their abundance of isomeric forms, presents formidable ch ...

EPFL2023

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

David Daniel Girardier, Fabio Pietrucci, Sara Bonella

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

Gas/Surface reactions probed by reflection absorption infrared spectroscopy

Harmina Vejayan

In my thesis, I present an investigation of the dissociation reactions of gas phase molecules on single crystal metal surfaces studied by a molecular beam in combination with Reflection Absorption Infrared Spectroscopy (RAIRS). Two gas/surface systems were ...

EPFL2023

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

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

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

New Approach for the Identification of Isobaric and Isomeric Metabolites

Thomas Rizzo, Ahmed Ben Faleh, Stephan Warnke, Ali H Abikhodr

The structural elucidation of metabolite molecules is important in many branches of the life sciences. However, the isomeric and isobaric complexity of metabolites makes their identification extremely challenging, and analytical standards are often require ...

2023

In Search of Covalent Organic Framework Photocatalysts: A DFT-Based Screening Approach

Berend Smit, Kevin Maik Jablonka, Andres Adolfo Ortega Guerrero, Beatriz Bueno Mouriño

Covalent organic frameworks (COFs) stand out as prospective organic-based photocatalysts given their intriguing optoelectronic properties, such as visible light absorption and high charge-carrier mobility. The "Clean, Uniform, Refined with Automatic Tracki ...

WILEY-V C H VERLAG GMBH2023

Using Complex Hydrides for Hydrogen Storage and Direct Borohydride Fuel Cells for Electricity Production

Youngdon Ko

Hydrogen storage and utilization are the technologies to achieve carbon-neutral energy systems with renewable energy sources. Among the various materials that have been investigated, complex hydrides are a material exhibiting high gravimetric hydrogen dens ...

EPFL2023

Mg-incorporated sorbent for efficient removal of trace CO from H2 gas

Seongmin Jin

Removal of trace CO impurities is an essential step in the utilization of Hydrogen as a clean energy source. While various solutions are currently employed to address this challenge, there is an urgent need to improve their efficiency. Here, we show that a ...

Nature Portfolio2023

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

Anna Fontcuberta i Morral, Mirjana Dimitrievska, Elias Zsolt Stutz, Santhanu Panikar Ramanandan, Andrea Giunto

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

Evaluation of the role of superoxide radical as chain carrier for the formation of hydroxyl radical during ozonation

Urs von Gunten, Gang Yu

Superoxide radicals (O-2(center dot-)) have been suggested as an important chain carrier in the radical chain reaction that promotes ozone (O-3) decomposition to hydroxyl radicals ((OH)-O-center dot) during ozonation. However, due to the difficulty in meas ...

PERGAMON-ELSEVIER SCIENCE LTD2023

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

Kinetic Network Modeling of the Catalytic Upgrading of Biomass's Acetate Fraction to Aromatics

Jeremy Luterbacher, Jher Hau Yeap, Bartosz Rozmyslowicz

The acetate fraction is the fourth most abundant fraction by weight in many plant species and can be easily extracted as acetic acid in high yields. We have previously shown that acetic acid obtained from steam pretreated beech wood could be upgraded in a ...

Amer Chemical Soc2023

The influence of sulfate addition on hydration kinetics and C-S-H morphology of C3S and C3S/C(3)A systems

Karen Scrivener, Franco Alberto Zunino Sommariva

A comprehensive understanding of hydration kinetics, sulfate requirement and phase assemblage of Portland cement is crucial for further optimization of early-age performance, especially when part of cement is replaced by mineral additions in blended cement ...

Pergamon-Elsevier Science Ltd2022