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Publications récentes

juil. 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...[En savoir plus]

juil. 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...[En savoir plus]

juin 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...[En savoir plus]

juin 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...[En savoir plus]

juin 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...[En savoir plus]

juin 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...[En savoir plus]

mai 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...[En savoir plus]