| 1 |
Ab initio dynamic study of the reaction of Cl2LaR (R = H, CH3) with H-2
Raynaud C, Daudey JP, Jolibois F, Maron L
Journal of Physical Chemistry A, 110(1), 101, 2006 |
| 2 |
Ab initio molecular dynamics: Plane waves vs. local basis - The role of energy cutoff on the convergence of molecular properties
Raynaud C, Maron L, Jolibois F, Daudey JP, Esteves PM, Ramirez-Solis A
Chemical Physics Letters, 414(1-3), 161, 2005 |
| 3 |
Theoretical study of Ln(III) complexes with polyaza-aromatic ligands: Geometries of [LnL(H2O)(n)](3+) complexes and successes and failures of TD-DFT
Gutierrez F, Rabbe C, Poteau R, Daudey JP
Journal of Physical Chemistry A, 109(19), 4325, 2005 |
| 4 |
1,4-vs 1,3-prototropic mechanism for intramolecular double proton transfer reaction in monothiooxalic acid. Theoretical investigation of potential energy surface
Raynaud C, Daudey JP, Maron L, Jolibois F
Journal of Physical Chemistry A, 109(42), 9646, 2005 |
| 5 |
Calculation of the ground and excited states of a mixed valence compound [Fe-2(OH)(3)(NH3)(6)](2+) : A class II or class III compound?
Carissan Y, Heully JL, Alary F, Daudey JP
Inorganic Chemistry, 43(4), 1411, 2004 |
| 6 |
Ab initio study on the spectroscopy of CuCl2. I. Benchmark calculations on the X-2 Pi(g)-(2)Sigma(+)(g) transition
Ramirez-Solis A, Daudey JP
Journal of Chemical Physics, 120(7), 3221, 2004 |
| 7 |
Modeling a carbonyl group taking into account back-donation effects through the effective group potential method
Bessac F, Alary F, Poteau R, Heully JL, Daudey JP
Journal of Physical Chemistry A, 107(44), 9393, 2003 |
| 8 |
Using effective group potential methodology for predicting organometallic complex properties
Alary F, Heully JL, Poteau R, Maron L, Trinquier G, Daudey JP
Journal of the American Chemical Society, 125(36), 11051, 2003 |
| 9 |
Accurate ab initio study on the spectroscopy of Ag and Ag+ including spin-orbit couplings aimed at molecular calculations
Ramirez-Solis A, Vallet V, Teichteil C, Leininger T, Daudey JP
Journal of Chemical Physics, 115(7), 3201, 2001 |
| 10 |
Effective group potentials. 1. Method
Poteau R, Ortega I, Alary F, Solis AR, Barthelat JC, Daudey JP
Journal of Physical Chemistry A, 105(1), 198, 2001 |
