Revue de presse : Nanocar Race II Les 24 et 25 mars 2022 prendra place la seconde édition de la Nanocar Race. Les huit équipes internationales participantes seront réunies au Cemes de Toulouse. À cette occasion, deux articles viennent de paraître : https://savoirs.unistra.fr/innovation/course-sous-microscope ...[more]
Abstract: Quantum embedding is a divide and conquer strategy that aims at solving the electronic Schrödinger equation of sizeable molecules or extended systems. We establish in the present work a clearer and in-principle-exact connection between density matrix embedding theory (DMET) and density-functional theory (DFT) within the simple but nontrivial one-dimensional Hubbard model. For that...[more]
Abstract: A major research topic consists of revealing the contribution of radical-mediated reactions in dermatological diseases related to xenobiotic-induced stress to succeed risk-assessment procedures protecting producers and consumers. Allergic contact dermatitis is the clinically relevant consequence of skin sensitization, one of the most critical occupational and environmental health...[more]
Abstract: A combined experimental/theoretical study of Ni pincer complexes with a bridgehead pyrimidine-based NHC and arylphosphino side arms revealed unique features about stepwise C−H activation, ethylene insertion into the Ni−H bond of an isolated complex followed by ethyl migration with C−CNHCcoupling, and an unprecedented C−P bond activation affording through PPh2 migration a NiII complex...[more]
Summary: Chiral gold(I) acetylide trinuclear complexes 1 - 3 based on the cyclotribenzylene platform and terminal PR3 ligands (R = Ph, Et, and Cy, respectively), were characterized and their light emission studied. They exhibited long-lived blue phosphorescence in CHCl3 and a weak fluorescence in the UV. In MeOH/CHCl3 mixtures of > 1:1 volume ratio, 1 and 2 exhibited a new emission band at ca...[more]
Abstract: The theory developed in an accompanying paper [Déjardin, Phys. Rev. E105, 024109 (2022)] is used to compute the Kirkwood correlation factor of simple polar fluids of different nature. From this calculation, the theoretical static permittivity is readily obtained, which is compared with experimental values. This is accomplished by fitting only one parameter accounting for induction or...[more]
Nous avons le plaisir de vous annoncer que la soutenance HDR de Monsieur P. Bertani (Laboratoire de RMN et Biophysique des Membranes, UMR 7177) se tiendra mardi 25 Janvier à 13h en Visio et dans l'amphi Fischer. Titre: "Développements RMN et applications à l’étude de peptides interagissant avec les membranes biologiques et les acides nucléiques" [more]