Université Toulouse III - Paul Sabatier

hal-00952074v1 Journal articles
Jean-Paul Malrieu, Mickaël Gicquel, Paul Fowler, Christine Lepetit, Jean-Louis Heully et al. Direct Evaluation of Cyclic Contributions to the pi Energy of Conjugated Hydrocarbons from Strongly Localized Zero-Order Pictures
Journal of Physical Chemistry A, American Chemical Society, 2008, 112 (50), pp.13203-13214. ⟨10.1021/jp802839n⟩

hal-01873591v1 Journal articles
Léa Farouil, Fabienne Alary, Eléna Bedel-Pereira, Jean-Louis Heully. Revisiting the Vibrational and Optical Properties of P3HT: A Combined Experimental and Theoretical Study
Journal of Physical Chemistry A, American Chemical Society, 2018, 122 (32), pp.6532-6545. ⟨10.1021/acs.jpca.8b03814⟩

hal-00915275v1 Journal articles
Olivier Vieuxmaire, Rémi Piau, Fabienne Alary, Jean-Louis Heully, Pierre Sutra et al. Theoretical Investigation of Phosphinidene Oxide Polypyridine Ruthenium(II) Complexes: Toward the Design of a New Class of Photochromic Compounds.
Journal of Physical Chemistry A, American Chemical Society, 2013, 117 (48), pp.12821-30. ⟨10.1021/jp408898n⟩

hal-00952085v1 Journal articles
Mickaël Gicquel, Jean-Louis Heully, Christine Lepetit, Remi Chauvin. Carbo-[3]oxocarbon and its isomers: evaluation of the stability and of the electron delocalization
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2008, 10, pp.3578-3589. ⟨10.1039/B718817J⟩

hal-01741450v1 Journal articles
Adrien Soupart, Fabienne Alary, Jean-Louis Heully, Elliott Paul, Isabelle Dixon. Exploration of Uncharted 3PES Territory for [Ru(bpy)3]2+: A New 3MC Minimum Prone to Ligand Loss Photochemistry
Inorganic Chemistry, American Chemical Society, 2018, 57, 6, pp.3192-3196. ⟨10.1021/acs.inorgchem.7b03229⟩

hal-00838539v1 Journal articles
Fabienne Alary, Martial Boggio-Pasqua, Jean-Louis Heully, Colin Marsden, Patricia Vicendo. Theoretical characterization of the lowest triplet excited states of the tris-(1,4,5,8-tetraazaphenanthrene) ruthenium dication complex.
Inorganic Chemistry, American Chemical Society, 2008, 47 (12), pp.5259-66. ⟨10.1021/ic800246t⟩

hal-00913203v1 Journal articles
Isabelle Dixon, Fabienne Alary, Martial Boggio-Pasqua, Jean-Louis Heully. The (N4C2)2- Donor Set as Promising Motif for Bis(tridentate) Iron(II) Photoactive Compounds
Inorganic Chemistry, American Chemical Society, 2013, 52 (23), pp.13369-13374. ⟨10.1021/ic402453p⟩

hal-01741478v1 Journal articles
Adrien Soupart, Isabelle Dixon, Fabienne Alary, Jean-Louis Heully. DFT rationalization of the room-temperature luminescence properties of Ru(bpy) 3 2+ and Ru(tpy) 2 2+ : 3MLCT–3MC minimum energy path from NEB calculations and emission spectra from VRES calculations
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2018, 137 (37), 11 p. ⟨10.1007/s00214-018-2216-1⟩

Document types Minimize

Author Minimize

Subject field Minimize

Laboratory Minimize

Language Minimize

Type of deposit Minimize

Year Minimize

CONTACT