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Publications récentes

janv. 14 2021

J. Chem. Theory Comput. [IFM]

Summary : Entropy is a key thermodynamic property governing most biomolecular processes, including binding. Nonetheless, quantification of the configurational entropy of a single molecule in solution remains a grand challenge. Here, we present an original approach for the calculation of absolute molecular entropies based on the analysis of converged molecular dynamics (MD) simulations. Our...[En savoir plus]

janv. 13 2021

Phys. Rev. A [LCQ]

Abstract: Capturing the discontinuous shift by Δ in the exact exchange-correlation (xc) potential is the standard proposal for calculating the fundamental gap Eg from the Kohn-Sham (KS) gap ɛg within KS density functional theory (DFT) as Eg=ɛg+Δ, yet this discontinuity is absent from existing approximations. The “N-centered” formulation of ensemble DFT artificially maintains a total electron...[En savoir plus]

déc. 16 2020

Chem. Eur. J. [LSAMM]

Abstract : The complexation processes of N,N’‐dibutyl‐1,4,5,8‐naphthalene diimide (NDI) into two types of π‐electron‐rich molecular containers consisting of two Zn(II)‐porphyrins connected by four flexible linkers of two different lengths, were characterized by means of absorption and emission spectroscopies and molecular dynamics simulation. Molecular dynamics simulations confirm the fast...[En savoir plus]

déc. 1 2020

New Phytologist [SOPhy]

Summary • Increased metabolism is one of the main causes for evolution of herbicide resistance in weeds, a major challenge for sustainable food production. The molecular drivers of this evolution are poorly understood. We tested here the hypothesis that a suitable context for the emergence of herbicide resistance could be provided by plant enzymes with high innate promiscuity with regard to...[En savoir plus]

nov. 30 2020

Nature ecology & evolution [Biogéochimie moléculaire]

Abstract : The absence of unambiguous animal body fossils in rocks older than the late Ediacaran has rendered fossil lipids the most promising tracers of early organismic complexity. Yet much debate surrounds the various potential biological sources of putative metazoan steroids found in Precambrian rocks. Here we show that 26-methylated steranes—hydrocarbon structures currently attributed to...[En savoir plus]

nov. 27 2020

Phys. Rev. B [CLAC]

Abstract : The deeply buried, yet most important part of any spintronic device is the interface. This is even more interesting and much more complex when soft, light materials like organic molecules are in contact with an inorganic metallic electrode. Hence, exceptional care is required to better understand the phenomena driven by this type of organic/inorganic interfaces. To this end,...[En savoir plus]

nov. 26 2020

Angew. Chem. Int. Ed. [SRCO/LCQ]

Summary : A salt compound containing a formal Zn2+ dication only stabilized by weakly coordinated carborate anions was first structurally characterized and shown to be soluble in low polarity solvents. Based on its reactivity with alkene, alkyne and in hydrosilylation catalysis, it is a strong Lewis acid, possibly the strongest Zn-based Lewis acid to date. Graphical Abstract...[En savoir plus]