0000000000479142
AUTHOR
Didier Rebeix
Régionalisation dynamique fine résolution du climat de l’Europe de l’ouest
Tester la possibilité de simuler le climat fine résolution (12km) du domaineEuroCordex sur une nouvelle grappe de serveurs du méso-Centre de Calcul del’Université de Bourgogne.
Electrochemical properties of crystallized dilithium squarate: insight from dispersion-corrected density functional theory.
International audience; The stacking parameters, lattice constants, and bond lengths of solvent-free dilithium squarate (Li(2)C(4)O(4)) crystals were investigated using density functional theory with and without dispersion corrections. The shortcoming of the GGA (PBE) calculation with respect to the dispersive forces appears in the form of an overestimation of the unit cell volume up to 5.8%. The original Grimme method for dispersion corrections has been tested together with modified versions of this scheme by changing the damping function. One of the modified dispersion-corrected DFT schemes, related to a rescaling of van der Waals radii, provides significant improvements for the descripti…