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A Multiconfigurational Wave Function Implementation of the Frenkel Exciton Model for Molecular Aggregates

Francesco Aquilante

We present an implementation of the Frenkel exciton model into the OpenMolcas program package enabling calculations of collective electronic excited states of molecular aggregates based on a multiconfigurational wave function description of the individual ...

AMER CHEMICAL SOC2023

Bottlebrush Dielectric Elastomers with Improved Properties for Actuation

Yeerlan Adeli

Dielectric elastomer actuators (DEA) are elastic capacitors composed of a pair of compliant electrodes and a soft dielectric elastomer film sandwiched in between. This kind of stretchable capacitors can be actuated when charged, can generate electricity fr ...

EPFL2023

Decoupling the Contributions of Different Instability Mechanisms to the PEMFC Performance Decay of Non-noble Metal O2-Reduction Catalysts

Vasiliki Tileli, Robin Pierre Alain Girod, Secil Unsal

Non-noble metal catalysts (NNMCs) hold the potential to replace the expensive Pt-based materials currently used to speed up the oxygen reduction reaction (ORR) in proton exchange membrane fuel cell (PEMFC) cathodes, but they feature poor durability that in ...

AMER CHEMICAL SOC2023

Probing Water Dissociation and Oxygen Replacement on Partially Oxygen-Covered Cu(111) by Reflection Absorption Infrared Spectroscopy

Rainer Beck, Mateusz Suchodol, Harmina Vejayan

The presence of chemisorbed oxygen on the Cu(111) surface is known to strongly reduce the activation barrier for water dissociation as compared to bare Cu(111). Here, we present direct experimental evidence for the hydrogen abstraction mechanism responsibl ...

2023

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

Architecturally Diverse Polymer Brushes Prepared via Surface-Initiated Atom Transfer Radical Polymerization

Sabrina Sant

Polymer brushes, which are polymers anchored to a solid substrate by one chainend, have the ability to modify the properties of an underlying substrate, offering intriguing features such as enhanced lubrication, reduced friction, colloidal stability, and a ...

EPFL2023

Activation of aminocyclopropanes via radical intermediates

Jérôme Waser, Mingming Wang

Aminocyclopropanes are versatile building blocks for accessing high value-added nitrogen-containing products. To control ring-opening promoted by ring strain, the Lewis acid activation of donor-acceptor substituted systems is now well established. Over the ...

Royal Society of Chemistry2022

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

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

Christian Ludwig, Michel Rossi, 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

Chlorination of arenes via the degradation of toxic chlorophenols

Paul Joseph Dyson, Mingyang Liu, Xuemei Yang

Aryl chlorides are among the most versatile synthetic precursors, and yet inexpensive and benign chlorination techniques to produce them are underdeveloped. We propose a process to generate aryl chlorides by chloro-group transfer from chlorophenol pollutan ...

2022

Page 3 sur 4

Bottlebrush Dielectric Elastomers with Improved Properties for Actuation

Yeerlan Adeli

EPFL2023

Decoupling the Contributions of Different Instability Mechanisms to the PEMFC Performance Decay of Non-noble Metal O2-Reduction Catalysts

Vasiliki Tileli, Robin Pierre Alain Girod, Secil Unsal

AMER CHEMICAL SOC2023

Probing Water Dissociation and Oxygen Replacement on Partially Oxygen-Covered Cu(111) by Reflection Absorption Infrared Spectroscopy

Rainer Beck, Mateusz Suchodol, Harmina Vejayan

2023

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

Christian Ludwig, Michel Rossi, Riccardo Iannarelli

2022