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Jul 9 2020

Organometallics [LCSOM]

Abstract : The base-assisted cyclometalation of 2-phenylpyridine (2-phpyH) by Cp*Co(III) was holistically addressed both theoretically and experimentally. Combined DFT and DLPNO-CCSD(T) methods assisted by QTAIM-based noncovalent interactions plots (NCI plots), interacting quantum atoms (IQA), and local energy decomposition (LED) analyses have been used for a comparative study of the...[more]

Jul 6 2020

ChemPhysChem [LCSOM]

Abstract : To figure out the possible role of 1,1,1,3,3,3‐hexafluoropropan‐2‐ol (HFIP) as well as to provide reference thermochemical data in solution, the formation of Lewis acid‐base complexes between HFIP (Lewis acid) and a series of 8 different Lewis bases (3 sulfoxides, 3 Nsp2 pyridine derivatives, 1 aromatic amine, 1 cyclic aliphatic ether) was examined by Isothermal Titration Calorimetry...[more]

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]

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