Abstract Ground-state electronic structure calculations using Kohn–Sham density functional theory (KS-DFT) offer an unprecedented balance between efficiency and accuracy, now paradigmatic to the fields of quantum chemistry and condensed matter physics. KS-DFT can be extended to model electronic…
Abstract Fromager and Lasorne [Electron. Struct. 6 025002 (2024)] have recently derived an in-principle exact Kohn–Sham density functional theory (KS-DFT) of electrons and nuclei, where the nuclear density and the (so-called conditional) electronic density are mapped onto a fictitious…
Abstract In this work we introduce a generalized flavor, in the sense of generalized Kohn-Sham density functional theory (gKS-DFT), of the recently derived local potential functional embedding theory (LPFET) (J. Chem. Theory Comput. 2025 21 10293), where the in-principle exact formalism of DFT is…
Abstract Laser-induced transitions from the perturbed J0+u , v′= 0 − 2 ∼ G 0+u , v′= 62 − 68 system to the X1Σ+g (0+g) ground state of dicopper have been investigated experimentally and theoretically. Upon excitation of specific rotational levels, long progressions to vibrational levels are…
Abstract Conformational dynamics play key roles in molecular reactivity and the development of functional molecular machines. In this study, we investigate the competitive correlation between internal rotations about the C–NR2 bonds and cross-conjugation dynamics in DAMN, DAFN, and their…
Abstract Localized orbital-based quantum embedding, as originally formulated in the context of density matrix embedding theory (DMET), is revisited from the perspective of lattice density functional theory (DFT). An in-principle exact (in the sense of full configuration interaction) formulation of…
Abstract Following a recent work [E. Fromager, J. Phys. Chem. A 2025, 129 (4), 1143−1155] on the ensemble density functional theory (DFT) of excited electronic energy levels, we derive, in this paper, the ensuing static linear response theory, thus allowing for an in-principle exact evaluation of…
Abstract A Kohn–Sham (KS) density-functional energy expression is derived for any (ground or excited) state within a given many-electron ensemble along with the stationarity condition it fulfills with respect to the ensemble density, thus giving access to both physical energy levels and…
Abstract In recent works by Yalouz et al. (J. Chem. Phys. 157, 214112, 2022) and Sekaran et al. (Phys. Rev. B 104, 035121, 2021; Computation 10, 45, 2022), Density Matrix Embedding Theory (DMET) has been reformulated through the use of the Householder transformation as a novel tool to embed a…
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 ð‘-centered ensembles of neutral and charged ground states. On that basis, an in-principle exact and general,…
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…
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…
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…
Abstract Flavins and their alloxazine isomers are key chemical scaffolds for bioinspired electron transfer strategies. Their properties can be fine-tuned by functional groups, which must be introduced at an early stage of the synthesis as their aromatic ring is inert towards post-functionalization.…
Abstract The design of enantiomerically pure circularly polarized luminescent (CPL) emitters would enormously benefit from the accurate and in-depth interpretation of the chiroptical properties by means of jointly (chiroptical) photophysical measurements and state-of-the-art theoretical…
Abstract Eugenol and isoeugenol are well acknowledged to possess antioxidant and thus cytoprotective activities. Yet both compounds are also important skin sensitizers, compelling the cosmetics and fragrance industries to notify their presence in manufactured products. While they are structurally…
Abstract We herein report the first use of thiosquaramides as polymerization catalysts, which are shown to be effective for the controlled ROP of lactide in the presence of an alcohol source and NEt3. Comparison of their catalytic performances with the less acidic squaramides are also discussed.…
Abstract The present study details the synthesis and characterization of novel Zn(II)-based organocations of the type [IPr*-Zn-R]+ (IPr* = 1,3-bis[2,6-bis(diphenylmethyl)-4-methylphenyl]-1,3-dihydro-2H-imidazol-2-ylidene; R = alkyl, aryl) and their use in styrene, alkyne, and carbonyl…
Abstract The equivalence in one-electron quantum baths between the practical implementation of density matrix embedding theory (DMET) and the more recent Householder-transformed density matrix functional embedding theory has been shown previously in the standard but special case where the reference…
Abstract A multi-responsive receptor consisting of two (acridinium-Zn(II) porphyrin) conjugates has been designed. The binding constant between this receptor and a ditopic guest has been modulated (i) upon addition of nucleophiles converting acridinium moieties into the non-aromatic acridane…
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