| 1 |
Born-Oppenheimer DFT molecular dynamics studies of S2O2: Non-harmonic effects on the lowest energy isomers
Ramirez-Solis A, Jolibois F, Maron L
Chemical Physics Letters, 510(1-3), 21, 2011 |
| 2 |
Ab initio molecular dynamics studies on the ground singlet potential energy surface of the tetraoxygen molecule, O-4
Ramirez-Solis A, Jolibois F, Maron L
Chemical Physics Letters, 485(1-3), 16, 2010 |
| 3 |
Ab initio molecular dynamics evidence of a new stable symmetric C-s structure for N(OH)(3)
Jolibois F, Maron L, Ramirez-Solis A
Chemical Physics Letters, 435(1-3), 34, 2007 |
| 4 |
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 |
| 5 |
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 |
| 6 |
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 |
| 7 |
Potential energy surfaces and dynamical behavior of two rigidly linked bichromophoric molecules studied by CASSCF computations and ab initio classical trajectory simulations
Jolibois F, Bearpark MJ, Robb MA
Journal of Physical Chemistry A, 106(17), 4358, 2002 |
| 8 |
Potential energy surface crossings and the mechanistic spectrum for intramolecular electron transfer in organic radical cations
Blancafort L, Jolibois F, Olivucci M, Robb MA
Journal of the American Chemical Society, 123(4), 722, 2001 |
| 9 |
A three-state nonadiabatic model for intramolecular electronic energy transfer (IEET) in 9-anthryl-1 '-naphthylalkanes studied by molecular mechanics/valence bond dynamics
Jolibois F, Bearpark MJ, Klein S, Olivucci M, Robb MA
Journal of the American Chemical Society, 122(24), 5801, 2000 |
| 10 |
Structures and spectroscopic characteristics of 5,6-dihydro-6-thymyl and 5,6-dihydro-5-thymyl radicals by an integrated quantum mechanical approach including electronic, vibrational, and solvent effects
Jolibois F, Cadet J, Grand A, Subra R, Rega N, Barone V
Journal of the American Chemical Society, 120(8), 1864, 1998 |
