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hal-00003672
v1
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-00410105
v1
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-01447610
v1
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-00907048
v1
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-01755338
v1
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-00431282
v1
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-00171222
v1
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-00171227
v1
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-00382884
v1
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-00382889
v1
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-01442316
v1
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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