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…
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…
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…
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…
Abstract A copper-mediated coupling reaction between ynamides and diazo-compounds to produce N -allenamides is reported for the first time. This method enables facile and rapid access to terminal N -allenamides by using commercially available TMS-diazomethane with wide functional group…
Tweet IFM proposes PrepFlow, a new toolkit for chemical library preparation and management. This open-access software is expected to boost the exploitation of big data in Chemistry for structure-based drug discovery.
Abstract Recent progress in the field of (time-independent) ensemble density-functional theory (DFT) for excited states are reviewed. Both Gross–Oliveira–Kohn (GOK) and N-centered ensemble formalisms, which are mathematically very similar and allow for an in-principle-exact description of neutral…
Summary We report the design of a unique bioinspired ligand merging redox-active catechol and flavin-related alloxazine substructures. Upon coordination with a Ni(II) salt, this hybrid ligand forms a trinuclear complex containing three NiII centers and three redox-active ligands. This air-stable…
Vous trouverez à l'adresse ci-dessous un numéro spécial des Comptes Rendus Chimie consacré au GDR MAPYRO avec plusieurs articles en accès libre des équipes LECPCS, LSAMM, CLAC (Institut de Chimie de Strasbourg, UMR 7177). You will find at the address below a special issue of the “Comptes Rendus…
Abstract Winning combo: Porphyrins and polyoxometalates can be combined into useful architectures for energy conversion, this minireview highlights the most successful strategies developed to date.
Abstract In an effort to determine the thermochemistry of established organometallic transformation, the well documented reaction of alkynes with a palladacycle was investigated by isothermal titration calorimetry (ITC). Although the mechanism of the insertion of unsaturated substrates into the…
Abstract FID-detected nutations of the antiferromagnetic crystal form of [Y(pc)2]˙ demonstrated that its radical spin can be coherently driven in its magnetically condensed undeuterated phase and at room temperature. Liquid-helium nutations revealed additional Rabi oscillations assigned to…
Abstract A dimeric Cu(II) complex [Cu(II)2L2(μ2-Cl)Cl] (1) built from an asymmetric tridentate ligand (2-(((2-aminocyclohexyl)imino)methyl)-4,6-di-tert-butylphenol) and weakly coordinating anions has been synthesized and structurally characterized. In dichloromethane solution, 1 exists in a…
Summary A series of porphyrin dimers have been prepared and characterized in order to form inclusion complexes with Lindqvist-type polyoxometallates. The synthesis of the porphyrin dimer has been optimized and can serve general purposes. The formation of inclusion complexes has been monitored using…
Abstract We built a broadband Electron Paramagnetic Resonance (EPR) spectrometer capable of field- and frequency sweep experiments under field-, microwave amplitude- and microwave frequency-modulation detection modes (HM, AM, and FM, respectively). The spectrometer is based on a coplanar waveguide…
Abstract : Recent reports have identified Cp*Co-based complexes to be powerful catalysts for aromatic C–H bond activation under oxidative conditions. However, little is known about the speciation of Cp*Co species during catalysis. We now show that key intermediates, Cp*CoIII metallacycles derived…
Abstract Silicon vacancy (VSi) color centers in bulk SiC are excellent electron spin qubits. However, most spin based quantum devices require shallow spin qubits, whose dynamics is often different from that of bulk ones. Here, we demonstrate (i) a new method for creating shallow VSi (V2) spin…
Abstract Single-molecule junctions (SMJs) have been fabricated using layers generated by diazonium electroreduction. This process creates a C–Au covalent bond between the molecule and the electrode. Rigid oligomers of variable length, based on porphyrin derivatives in their free base or cobalt…
Abstract Quantum embedding based on the (one-electron-reduced) density matrix is revisited by means of the unitary Householder transformation. While being exact and equivalent to (but formally simpler than) density matrix embedding theory (DMET) in the noninteracting case, the resulting…
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