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Publications associées (51)

Physics-Inspired Equivariant Descriptors of Nonbonded Interactions

Michele Ceriotti, Philip Robin Loche, Kevin Kazuki Huguenin-Dumittan

One essential ingredient in many machine learning (ML) based methods for atomistic modeling of materials and molecules is the use of locality. While allowing better system-size scaling, this systematically neglects long-range (LR) effects such as electrost ...

Washington2023

DFT plus U-type functional derived to explicitly address the flat plane condition

Edward Baxter Linscott

A DFT+U-type corrective functional is derived from first principles to enforce the flat plane condition on localized subspaces, thus dispensing with the need for an ad hoc derivation from the Hubbard model. Small, molecular test systems at the dissociated ...

AMER PHYSICAL SOC2023

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

Three-membered cyclic digermylenes stabilised by an N-heterocyclic carbene dagger

Zhaowen Dong

Treatment of potassium salts of silole dianions with donor stabilised germanium dichlorides gave the anticipated silagermafulvenylidenes R2Si = Ge(Do) (R2Si = 1-silacyclopentadiendiyl, Do = N-heterocyclic carbene (NHC)) only as transient intermediates in a ...

ROYAL SOC CHEMISTRY2021

Assessment of transferable forcefields for protein simulations attests improved description of disordered states and secondary structure propensities, and hints at multi-protein systems as the next challenge for optimization

Matteo Dal Peraro, Luciano Andres Abriata

Continuous assessment of transferable forcefields for molecular simulations is essential to identify their weaknesses and direct improvement efforts. The latest efforts focused on better describing disordered proteins while retaining proper description of ...

2021

Controllable CO adsorption determines ethylene and methane productions from CO2 electroreduction

Yang Li, Jun Li, Zhiwen Zhou, Hao Yang, Bo Zhang

Among all CO2 electroreduction products, methane (CH4) and ethylene (C2H4) are two typical and valuable hydrocarbon products which are formed in two different pathways: hydrogenation and dimerization reactions of the same CO intermediate. Theoretical studi ...

ELSEVIER2021

Multiscale Modeling Strategy of 2D Covalent Organic Frameworks Confined at an Air-Water Interface

Andres Adolfo Ortega Guerrero

Two-dimensional covalent organic frameworks (2D COFs) have attracted attention as versatile active materials in many applications. Recent advances have demonstrated the synthesis of monolayer 2D COF via an air-water interface. However, the interfacial 2D p ...

AMER CHEMICAL SOC2021

Microhydration of Biomolecules: Revealing the Native Structures by Cold Ion IR Spectroscopy

Andrei Zviagin, Viktoriia Aladinskaia

The native-like structures of protonated glycine and peptide Gly3H+ were elucidated using cold ion IR spectroscopy of these biomolecules hydrated by a controlled number of water molecules. The complexes were generated directly from an aqueous solution usin ...

2021

Phosphoregulated orthogonal signal transduction in mammalian cells

Leo Scheller, Maysam Mansouri

Orthogonal tools for controlling protein function by post-translational modifications open up new possibilities for protein circuit engineering in synthetic biology. Phosphoregulation is a key mechanism of signal processing in all kingdoms of life, but too ...

2020

Synthesis of Organic Super-Electron-Donors by Reaction of Nitrous Oxide with N-Heterocyclic Olefins

Rosario Scopelliti, Kay Severin, Farzaneh Fadaei Tirani, Andrzej Sienkiewicz, Basile Curchod, Léonard Yannick Maurice Eymann, Ophélie Marie Planes, Paul Varava, Yizhu Liu, Andrei Shved

The reaction of nitrous oxide (N2O) with N-heterocyclic olefins (NHOs) results in cleavage of the N–O bond and formation of azo-bridged NHO dimers. The latter represent very electron-rich compounds with a low ionization energy. Cyclic voltammetry studies s ...

2019

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