Abstract: The controlled growth of self-assembled networks on surfaces based on viologen salts is a major scientific challenge due to their unique electronic properties. The combination of solid-state NMR spectroscopy and atomic force microscopy at ambient conditions can unravel the fine organization of the supramolecular network on a graphitic surface by positioning the counter-ions relative to...[En savoir plus]
Abstract: This work merges two different types of many-electron ensembles, namely, the Theophilou-Gross-Oliveira-Kohn ensembles of ground and neutrally excited states, and the more recent 𝑁-centered ensembles of neutral and charged ground states. On that basis, an in-principle exact and general, so-called extended 𝑁-centered, ensemble density functional theory of charged and neutral electronic...[En savoir plus]
Summary: Rigid terdentate ‘pincer’ ligands containing a bridgehead N-heterocyclic carbene (NHC) donor attract considerable interest as spectators in transition metal complexes with broad scope and potential applications in the fields of catalysis, medicinal chemistry and material science. This review illustrates recent developments where the donor groups in the side-arms associated with the...[En savoir plus]
Summary : Pyridine Ring-Expanded dicarbene Pincer ligands were synthesized and some representative complexes with Ni and Cr show distinct geometrical and electronic characteristics from analogues with 5-membered ring heterocycles, opening new possibilities for pincer ligands featuring carbene donors. Abstract: The pincer complexes [NiIIBr(CNC)]Br (4), [CrIIIBr3(CNC)] (5 a) and...[En savoir plus]
Résumé Une formulation alternative de la théorie de la fonctionnelle de la densité (DFT) au-delà de l’approximation usuelle de Born—Oppenheimer (qui n’est plus valide, par exemple, lorsque l’on simule des processus photochimiques) est proposée dans ce travail. Dans cette approche, les densités électroniques et nucléaires sont déterminées, en principe exactement, à partir d’une molécule fictive...[En savoir plus]
Résumé: Une description en principe exacte des excitations électroniques “double” (promotion de deux électrons des orbitales occupées dans l’état fondamental vers des orbitales de plus hautes énergies) en théorie de la fonctionnelle de la densité (DFT) est proposée. Ces dernières sont absentes des spectres de DFT dépendante du temps (TDDFT) standard du fait de l’approximation adiabatique...[En savoir plus]
Abstract: CPPs, or Cell-Penetrating Peptides, offer invaluable utility in disease treatment due to their ability to transport various therapeutic molecules across cellular membranes. Their unique characteristics, such as biocompatibility and low immunogenicity, make them ideal candidates for delivering drugs, genes, or imaging agents directly into cells. This targeted delivery enhances treatment...[En savoir plus]