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Jun 29 2020

Phys. Rev. Lett. [LCQ]

Abstract : Gould and Pittalis [Phys. Rev. Lett. 123, 016401 (2019)] recently revealed a density-driven (DD) correlation energy that is specific to many-electron ensembles and must be accounted for by approximations. We derive in this Letter a general and simpler expression in terms of the ensemble weights, the ensemble Kohn-Sham (KS) orbitals, and their linear response to variations in the...[more]

Jun 29 2020

Deux prix de thèse Unistra pour notre UMR

L’Institut de Chimie de Strasbourg a le grand plaisir de vous informer que les travaux de thèse de Lucile ANDNA (équipe SOPhy) ainsi que ceux de Romain PERTSCHI (équipe LASYROC) ont été récompensés par un prix de thèse Unistra 2020: https://prix-these-master.unistra.fr La cérémonie de remise des prix ne peut être organisée cette année en raison de la crise sanitaire.  _ _ _ _ _ _    The...[more]

Jun 29 2020

Offre de thèse dans l'équipe CBAT

Dans le cadre d'une action Marie Sklodowska Curie (ITN) financée par la commission européenne, l'équipe CBAT (UMR 7177) dispose d'une offre de thèse en chimie médicinale (ESR 7) portant sur l'inhibition des enzymes IspG/GcpE et IspH/LytB dans le but de développer de nouveaux antibiotiques. Les candidats éligibles ne devront pas avoir résidé ou travaillé en France pendant plus de 12 mois au cours...[more]

Jun 18 2020

Faraday Discuss. [LCQ]

Abstract : Gross--Oliveira--Kohn (GOK) ensemble density-functional theory (GOK-DFT) is a time-\textit{independent} extension of density-functional theory (DFT) which allows to compute excited-state energies via the derivatives of the ensemble energy with respect to the ensemble weights. Contrary to the time-dependent version of DFT (TD-DFT), double excitations can be easily computed within...[more]

Jun 15 2020

Biomolecules [Biogéochimie moléculaire]

Abstract : Elucidating the lipidome of Archaea is essential to understand their tolerance to extreme environmental conditions. Previous characterizations of the lipid composition of Pyrococcus species, a model genus of hyperthermophilic archaea belonging to the Thermococcales order, led to conflicting results, which hindered the comprehension of their membrane structure and the putative adaptive...[more]

Jun 2 2020

J. Chem. Phys. [LCQ]

Abstract : We report a local, weight-dependent correlation density-functional approximation that incorporates information about both ground and excited states in the context of density functional theory for ensembles (eDFT). This density-functional approximation for ensembles is specially designed for the computation of single and double excitations within Gross–Oliveira–Kohn DFT (i.e., eDFT for...[more]

May 29 2020

iScience [OMECA]

Summary : Metalloenzymes use earth-abundant non-noble metals to perform high-fidelity transformations in the biological world. To ensure chemical efficiency, metalloenzymes have acquired evolutionary reactivity-enhancing tools. Among these, the entatic state model states that a strongly distorted geometry induced by ligands around a metal center gives rise to an energized structure called...[more]