Search - Université Toulouse III

hal-00003672v1 Journal articles
Alejandro Ramírez-Solís, Jean-Pierre Daudey. Ab initio study on the spectroscopy of CuCl2. II. Benchmark calculations on the $X^{2}\Pi_{g} - C^{2}\Delta_{g}$ and $X^{2}\Pi_{g} - D^{2}\Delta_{g}$ transitions.
Journal of Chemical Physics, American Institute of Physics, 2004, 122, pp.014315

hal-00410105v1 Journal articles
Christophe Raynaud, Laurent Maron, Jean-Pierre Daudey, Franck Jolibois. Reconsidering Car–Parrinello molecular dynamics using direct propagation of molecular orbitals developed upon Gaussian type atomic orbitals
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2004, 2004 (6), pp.4226-4232. ⟨10.1039/b402163k⟩

hal-01447610v1 Journal articles
Yannick Carissan, Jean-Louis Heully, Fabienne Alary, Jean-Pierre Daudey. Calculation of the Ground and Excited States of a Mixed Valence Compound [Fe 2 (OH) 3 (NH 3 ) 6 ] 2+ : A Class II or Class III Compound?
Inorganic Chemistry, American Chemical Society, 2004, 43 (4), pp.1411 - 1420. ⟨10.1021/ic034716h⟩

hal-00907048v1 Journal articles
Nicolas Suaud, Hélène Bolvin, Jean-Pierre Daudey. Ab Initio Calculations of the Magnetic Coupling between a Ni(II) Ion and Two Nitroxide Radicals in cis and trans Positions.
Inorganic Chemistry, American Chemical Society, 1999, 38 (26), pp.6089-6095

hal-01755338v1 Journal articles
Romuald Poteau, Daniel Maynau, Jean-Pierre Daudey, Fernand Spiegelman. Static, statistical, and dynamical properties of small sodium clusters
Zeitschrift für Physik D Atoms, Molecules and Clusters, Springer Verlag, 1993, 26 (1-4), pp.232 - 235. ⟨10.1007/BF01429154⟩

hal-00431282v1 Journal articles
Christophe Raynaud, Jean-Pierre Daudey, Laurent Maron, Franck Jolibois. 1,4- vs 1,3-Prototropic Mechanism for Intramolecular Double Proton Transfer Reaction in Monothiooxalic Acid. Theoretical Investigation of Potential Energy Surface
Journal of Physical Chemistry A, American Chemical Society, 2005, 109 (42), pp.9646-9652. ⟨10.1021/jp052782u⟩

hal-00171222v1 Journal articles
Christophe Raynaud, Jean-Pierre Daudey, Franck Jolibois, Laurent Maron. Ab Initio Dynamic Study of the Reaction of Cl2LaR (R = H, CH3) with H2
Journal of Physical Chemistry A, American Chemical Society, 2006, 110 (1), pp.101-105. ⟨10.1021/jp050771v⟩

hal-00171227v1 Journal articles
Christophe Raynaud, Laurent Maron, Jean-Pierre Daudey, Franck Jolibois. Berry Pseudorotation Mechanism for the Interpretation of the 19F NMR Spectrum in PF5 by Ab Initio Molecular Dynamics Simulations.
ChemPhysChem, Wiley-VCH Verlag, 2006, 7 (2), pp.407-413. ⟨10.1002/cphc.200500297⟩

hal-00382884v1 Journal articles
Christophe Raynaud, Jean-Pierre Daudey, Laurent Maron, Franck Jolibois. 1,4-vs 1,3-prototropic mechanism for intramolecular double proton transfer reaction in monothiooxalic acid. Theoretical investigation of potential energy surface
Journal of Physical Chemistry A, American Chemical Society, 2005, 109, pp.9646-9652. ⟨10.1021/jp052782u⟩

hal-00382889v1 Journal articles
Christophe Raynaud, Laurent Maron, Franck Jolibois, Jean-Pierre Daudey, Pierre Esteves et al. Ab initio molecular dynamics: Plane waves vs. local basis - The role of energy cutoff on the convergence of molecular properties
Chemical Physics Letters, Elsevier, 2005, 414, pp.161-165. ⟨10.1016/j.cplett.2005.08.034⟩

hal-01442316v1 Journal articles
Fabienne Bessac, Fabienne Alary, Yannick Carissan, Jean-Louis Heully, Jean-Pierre Daudey et al. Effective group potentials: a powerful tool for hybrid QM/MM methods?
Journal of Molecular Structure: THEOCHEM, Elsevier, 2003, 632 (1-3), pp.43 - 59. ⟨10.1016/S0166-1280(03)00287-2⟩

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