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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-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-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-02908741v1 Journal articles
Remy Sylvain, Laure Vendier, Christian Bijani, Antonio Santoro, Fausto Puntoriero et al. Evidence of the unprecedented conversion of intermolecular proton to water bridging of two phosphoryl ruthenium complexes
New Journal of Chemistry, Royal Society of Chemistry, 2013, 37 (11), pp.3543. ⟨10.1039/C3NJ00522D⟩

hal-02908554v1 Journal articles
Congcong Shang, Laure Vendier, Pierre Sutra, Alain Igau. Bis(2,2′-bipyridine)[1,9-bis(diphenylphosphanyl)-1,2,3,4,6,7,8,9-octahydropyrimido[1,2- a ]pyrimidin-5-ium]ruthenium(II) hexafluoridophosphate dibromide dichloromethane disolvate monohydrate
Acta Crystallographica Section E: Structure Reports Online, International Union of Crystallography, 2013, 69 (12), pp.m640-m641. ⟨10.1107/S1600536813029462⟩

hal-02908024v1 Journal articles
Manel Kéchaou-Perrot, Laure Vendier, Alain Igau. Chlorido(η 6 - N 2 -diphenylphosphanyl- N 1 , N 1 -diisopropyl-4-methoxybenzamidine-κ P )(triphenylphosphane-κ P )ruthenium(II) trifluoromethansulfonate acetone disolvate
Acta Crystallographica Section E: Structure Reports Online, International Union of Crystallography, 2013, 69 (12), pp.m659-m660. ⟨10.1107/S1600536813029450⟩

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-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-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-02922882v1 Journal articles
P. Sutra, Alain Igau. Emerging Earth-abundant (Fe, Co, Ni, Cu) molecular complexes for solar fuel catalysis
Current opinion in green and sustainable chemistry, Elsevier, 2018, 10, pp.60-67. ⟨10.1016/j.cogsc.2018.03.004⟩

hal-01613256v1 Journal articles
D.L. Thanh, M.-C. Weyland, Y. El-Harouch, D. Arquier, L. Vendier et al. N-phosphanylformamidines (phosfam) R2′N-C(H)=N-PR 2: One-pot synthesis and versatile protonation reaction
European Journal of Inorganic Chemistry, Wiley-VCH Verlag, 2008, pp.2577-2583. ⟨10.1002/ejic.200701299⟩

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⟩

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⟩

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