Publications associées à Experimental evidence for long-range stabilizing and destabilizing interactions between charge and radical sites in distonic ions

Charge-Transfer States in Organic Nanowires

Charge separation processes in organic semiconductors play a pivotal role in diverse applications ranging from photovoltaics to photocatalysis. Understanding these mechanisms, particularly the role of hybrid charge-transfer (CT) states, is essential for ad ...

EPFL2024

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

Novel Alkynylation Methods through the Combination of Hypervalent Iodine Reagents and Alkynyl-trifluoroborate Salts

Julien Aymeric Borrel

The alkyne motif is a versatile functional group often encountered in organic chemistry. It can be involved in various transformations such as the alkyne-azide cycloaddition and has found widespread application in medicinal chemistry, chemical biology and ...

EPFL2024

Encoding quantum-chemical knowledge into machine-learning models of complex molecular properties

Ksenia Briling

Statistical (machine-learning, ML) models are more and more often used in computational chemistry as a substitute to more expensive ab initio and parametrizable methods. While the ML algorithms are capable of learning physical laws implicitly from data, ad ...

EPFL2024

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

Gang Yu, Urs von Gunten, Yan Wang

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

Hypervalent Iodine: New Reagents and Functionalization of Peptides

Eliott Hugo Joran Le Du

Alkynes are found in a multitude of natural or synthetic bioactive compounds. In addition to the capacity of these chemical motifs to impact the physicochemical properties of a molecule of interest, the well-established reactivity of alkynes makes them ide ...

EPFL2023

Detecting the metabolism of individual yeast mutant strain cells when aged, stressed or treated with antioxidants with diamond magnetometry

Mayeul Sylvain Chipaux

Free radicals play a key role in the ageing process. However, free radicals are small, reactive and short lived and thus challenging to measure. We utilize a new technique called diamond magnetometry for this pur-pose. We make use of nitrogen vacancy cente ...

ELSEVIER SCI LTD2023

Bacterial inactivation in sunlit surface waters is dominated by reactive species that emanate from the synergy between light, iron, and natural organic matter

César Pulgarin, Stefanos Giannakis, Jun Ma, Da Wang, Shuang Song

In this study, the synergistic and antagonistic effects of Fe species and coexisting natural organic matter (NOM) on the efficacy of solar light disinfection of water are investigated. Different initial iron species (Fe2+/Fe3+) and naturalorganic matter ty ...

Elsevier2023

Critical Review on Bromate Formation during Ozonation and Control Options for Its Minimization

Urs von Gunten

Ozone is a commonly applied disinfectant and oxidantin drinkingwater and has more recently been implemented for enhanced municipalwastewater treatment for potable reuse and ecosystem protection. Onedrawback is the potential formation of bromate, a possible ...

AMER CHEMICAL SOC2023

Influence of aerosol acidity and organic ligands on transition metal solubility and oxidative potential of fine particulate matter in urban environments

Gerhard Lammel, Athanasios Nenes

The adverse health effects of air pollution around the world have been associated with the inhalation of fine particulate matter (PM2.5). Such outcomes are thought to be related to the induction of oxidative stress due to the excess formation of reactive o ...

Elsevier2023

Plane Waves Versus Correlation-Consistent Basis Sets: A Comparison of MP2 Non-Covalent Interaction Energies in the Complete Basis Set Limit

Ursula Röthlisberger, Justin Villard, Martin Peter Bircher

Second-order Moller-Plesset perturbation theory (MP2) is the most expedient wave function-based method for considering electron correlation in quantum chemical calculations and, as such, provides a cost-effective framework to assess the effects of basis se ...

Amer Chemical Soc2023

Computational Studies for the Design of Metalloenzyme Mimics

Guido Frisari

At present, there is no general standard automated method for engineering metalloenzymes, industrially-relevant systems able to catalyze environmentally friendly reactions. One of the most studied natural metalloenzymes is the second isoform of human carbo ...

EPFL2023

Widespread detection of chlorine oxyacids in the Arctic atmosphere

Julia Schmale, Ivo Fabio Beck, Hélène Paule Angot

Observations are reported of HClO3 and HClO4 in the atmosphere and their widespread occurrence over the pan-Arctic during spring, providing further insights into atmospheric chlorine cycling in the polar environment. ...

Nature Portfolio2023

Advancing Computational Chemistry with Stochastic and Artificial Intelligence Approaches

Justin Villard

Computational chemistry aims to simulate reactions and molecular properties at the atomic scale, advancing the design of novel compounds and materials with economic, environmental, and societal implications. However, the field relies on approximate quantum ...

EPFL2023

Influence of DNP Polarizing Agents on Biochemical Processes: TEMPOL in Transient Ischemic Stroke

Lara Buscemi Estefanell, Mor-Miri Mishkovsky, Mario Gaetano Lepore, Jean-Noël Hyacinthe, Thanh Phong Kevin Lê

Hyperpolarization of 13C by dissolution dynamic nuclear polarization (dDNP) boosts the sensitivity of magnetic resonance spectroscopy (MRS), making possible the monitoring in vivo and in real time of the biochemical reactions of exogenously infused 13C-lab ...

2023

Oxidase-Type C-H/C-H Coupling Using an Isoquinoline-Derived Organic Photocatalyst

Xile Hu, Lei Zhang

Oxidase-type oxidation is an attractive strategy in organic synthesis due to the use of O-2 as the terminal oxidant. Organic photocatalysis can effect metal-free oxidase chemistry. Nevertheless, current methods are limited in reaction scope, possibly due t ...

Wiley-VCH Verlag GmbH2022

Modeling non-covalent interactions in condensed phase

Veronika Juraskova

The modeling of non-covalent interactions, solvation effects, and chemical reactions in complex molecular environment is a challenging task. Current state-of-the-art approaches often rely on static computations using implicit solvent models and harmonic ap ...

EPFL2022

Photochemical Alkynylations with Hypervalent Iodine Reagents

Stephanie Grace Elizabeth Amos

Over the past twenty years, photochemical transformations have gained in importance in organic chemistry. Indeed, the development of photocatalysts has allowed the use of visible light as an energy source for chemical transformations. More specifically, ph ...

EPFL2022

Flowing Gas Experiments Reveal Mechanistic Details of Interfacial Reactions on a Molecular Level at Knudsen Flow Conditions

Michel Rossi, Christian Ludwig, Riccardo Iannarelli

Knudsen flow experiments and its interpretation in terms of adsorption/desorption kinetics as well as quantitative uptake on substrates of interest is presented together with the description of critical design parameters of the Knudsen Flow Reactor (KFR). ...

2022

Isolation, Characterisation and Reactivity of N-Heterocyclic Diazoolefins

Paul Varava

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 ...

EPFL2022