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hal-01666592v1  Journal articles
Juan Sanz GarcÍa, Francesco Talotta, Fabienne Alary, Isabelle Dixon, Jean-Louis Heully et al.  A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes
Molecules, MDPI, 2017, 22 (10), pp.1667. ⟨10.3390/molecules22101667⟩
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hal-01343979v1  Conference papers
Léa Farouil, Fabienne Alary, Eléna Bedel-Pereira, Isabelle Séguy, Julien Roul et al.  Combined theoretical and experimental studies of P3HT and PTB7 polymers for organic photodiodes
11th IEEE Nanotechnology Materials and Devices Conference (NMDC 2016), Oct 2016, Toulouse, France
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hal-01331155v1  Journal articles
Isabelle Dixon, Gauthier Boissard, Hannah Whyte, Fabienne Alary, Jean-Louis Heully. Computational Estimate of the Photophysical Capabilities of Four Series of Organometallic Iron(II) Complexes
Inorganic Chemistry, American Chemical Society, 2016, 55 (11), pp.5089-5091. ⟨10.1021/acs.inorgchem.6b00223⟩
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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⟩
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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⟩
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hal-01529346v1  Journal articles
Nathalie Tarrat, Mathias Rapacioli, Jérôme Cuny, Joseph Morillo, Jean-Louis Heully et al.  Global optimization of neutral and charged 20- and 55-atom silver and gold clusters at the DFTB level
Computational and Theoretical Chemistry, Elsevier, 2017, 1107, pp.102-114. ⟨10.1016/j.comptc.2017.01.022⟩
hal-00941075v1  Journal articles
Fabienne Alary, Jean-Louis Heully, L. Bijeire, Patricia Vicendo. Is the 3MLCT the only photoreactive state of polypyridyl complexes?
Inorganic Chemistry, American Chemical Society, 2007, 46 (8), pp.3154-3165. ⟨10.1021/ic062193i⟩
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hal-01684087v1  Journal articles
Francesco Talotta, Jean-Louis Heully, Fabienne Alary, Isabelle Dixon, Leticia González et al.  Linkage Photoisomerization Mechanism in a Photochromic Ruthenium Nitrosyl Complex: New Insights from an MS-CASPT2 Study
Journal of Chemical Theory and Computation, American Chemical Society, 2017, 13 (12), pp.6120-6130. ⟨10.1021/acs.jctc.7b00982⟩
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jpa-00248144v1  Journal articles
Jean-Louis Heully, Stefano Evangelisti, Philippe Durand. On Some Attempts to Generalize the Effective Hamiltonian Approach
Journal de Physique II, EDP Sciences, 1995, 5 (1), pp.63-74. ⟨10.1051/jp2:1995100⟩
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hal-02490295v1  Journal articles
Adrien Soupart, Fabienne Alary, Jean-Louis Heully, Isabelle Dixon. On the Possible Coordination on a 3MC State Itself? Mechanistic Investigation Using DFT-Based Methods
Inorganics, MDPI AG, 2020, 8 (2), pp.15. ⟨10.3390/inorganics8020015⟩
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hal-01327047v1  Journal articles
Adrien Göttle, Fabienne Alary, Martial Boggio-Pasqua, Isabelle Dixon, Jean-Louis Heully et al.  Pivotal Role of a Pentacoordinate 3MC State on the Photocleavage Efficiency of a Thioether Ligand in Ruthenium(II) Complexes: A Theoretical Mechanistic Study
Inorganic Chemistry, American Chemical Society, 2016, 55 (9), pp.4448-4456. ⟨10.1021/acs.inorgchem.6b00268⟩
hal-01691911v1  Conference papers
Léa Farouil, Fabienne Alary, Eléna Bedel-Pereira, Isabelle Séguy, Jean-Louis Heully. Propriétés structurelles et photophysiques du 3- hexylthiophène (P3HT) : études expérimentale et théorique combinées
TouCAM 2017 2 ème édition des Journées Toulousaines du Calcul Atomique et Moléculaire, Nov 2017, Toulouse, France

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