Collaborations : C. Raynaud, Institut Charles GERHARDT, université Montpellier II (Montpellier, France) A.Ramirez-Solis, Facultad de Ciencias, Universidad Autónoma del Estado de Morelos (Cuernavaca, Mexique)
Publications:
C.Raynaud, L.Maron, J.-P.Daudey, F.Jolibois, "Reconsidering Car-Parrinello molecular dynamics using direct propagation of molecular orbitals developed upon gaussian type atomic orbitals." Phys. Chem. Chem. Phys (2004) 6,4226-4232
C.Raynaud, J.-P.Daudey, L.Maron, F.Jolibois, "1,4 versus 1,3 prototropic mechanism for intramolecular double transfer reaction in monothiooxalic acid. Theoretical investigation of potential energy surface." J. Phys. Chem. A (2005) 109,9646-9652
C.Raynaud, L.Maron, F.Jolibois, J.-P.Daudey, P.M.Esteves, A.Ramirez-Solis, "Ab initio molecular dynamics: Plane waves vs. local basis. The role of energy cutoff on the convergence of molecular properties." Chem. Phys. Lett. (2005) 414,161-165
C.Raynaud, J.-P.Daudey, F.Jolibois, L.Maron, "An ab initio dynamic study of the reaction of Cl2LaR (R=H,CH3) with H2"J. Phys. Chem. A (2006) 110,101-105
C.Raynaud, L.Maron, J.-P.Daudey, F.Jolibois, "Berry pseudorotation mechanism for the interpretation of the 19F NMR spectrum in PF5 by ab initio molecular dynamics simulations."Chem. Phys. Chem. (2006) 7, 407-413
C.Raynaud, R. Poteau, L.Maron, F.Jolibois,"Ab initio molecular dynamics simulation of the UV absorption spectrum of beta-ionone."J. Mol. Struct. THEOCHEM (2006) 771, 43-50
F.Jolibois, L.Maron, A.Ramirez-Solis, "Ab initio molecular dynamics evidence of a new stable symmetric Cs structure for N(OH)3."Chem. Phys. Lett. (2007) 435, 34-8
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