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		Sort  Relevance  Author A→Z  Author Z→A  Title A→Z  Title Z→A  Date de publication croissante  Date de publication décroissante  Date de dépôt croissante  Date de dépôt décroissante Number 30 results per page 50 results per page 100 results per page × Merci d'indiquer la raison de votre demande Annuler Envoyer la demande  Tools  o  Export XML-TEI BibTeX EndNote CSV PDF RTF  Advanced export...  Syndicated feeds RSS ATOM
	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-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-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-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-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-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-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⟩
	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-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
		Sort  Relevance  Author A→Z  Author Z→A  Title A→Z  Title Z→A  Date de publication croissante  Date de publication décroissante  Date de dépôt croissante  Date de dépôt décroissante Number 30 results per page 50 results per page 100 results per page  Tools  o  Export XML-TEI BibTeX EndNote CSV PDF RTF  Advanced export...  Syndicated feeds RSS ATOM