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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⟩
hal-00834703v1  Journal articles
Jean-Louis Heully, Fabienne Alary, Martial Boggio-Pasqua. Spin-orbit effects on the photophysical properties of Ru(bpy)3(2+).
Journal of Chemical Physics, American Institute of Physics, 2009, 131 (18), pp.184308. ⟨10.1063/1.3254196⟩
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hal-02971214v1  Journal articles
Adrien Soupart, Fabienne Alary, Jean-Louis Heully, Paul Elliott, Isabelle Dixon. Theoretical study of the full photosolvolysis mechanism of [Ru(bpy)3]2+ : providing a general mechanistic road map for the photochemistry of [Ru(N^N)3]2+-type complexes towards both cis and trans photoproducts
Inorganic Chemistry, American Chemical Society, 2020, 59 (20), pp.14679 - 14695. ⟨10.1021/acs.inorgchem.0c01843⟩
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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⟩
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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-02483005v1  Journal articles
Paul Scattergood, Anna Ranieri, Luke Charalambou, Adrian Comia, Daniel Ross et al.  Unravelling the Mechanism of Excited State Interligand Energy Transfer and the Engineering of Dual-Emission in [Ir(C^N) 2 (N^N)] + Complexes
Inorganic Chemistry, American Chemical Society, 2020, 59, pp.1785 - 1803. ⟨10.1021/acs.inorgchem.9b03003⟩
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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-02048795v1  Journal articles
Fadhila Sekli-Belaidi, Léa Farouil, Ludovic Salvagnac, Pierre Temple-Boyer, Isabelle Séguy et al.  Towards integrated multi-sensor platform using dual electrochemical and optical detection for on-site pollutant detection in water
Biosensors and Bioelectronics, Elsevier, 2019, 132, pp.90-96. ⟨10.1016/j.bios.2019.01.065⟩
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
hal-01691902v1  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
Journées Nationales du Réseau Doctoral en Micro-nanoélectronique (JNRDM2017), Nov 2017, Strasbourg, France. pp.1 - 7
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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-01622130v1  Journal articles
Isabelle Dixon, Jean-Louis Heully, Fabienne Alary, Elliott Paul. Theoretical illumination of highly original photoreactive 3MC states and the mechanism of the photochemistry of Ru(II) tris(bidentate) complexes
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2017, 19 (40), pp.27765-27778. ⟨10.1039/C7CP05532C⟩
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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⟩
hal-01362058v1  Journal articles
Martial Boggio-Pasqua, Jean-Louis Heully. Thermolysis biradical mechanisms in endoperoxides: A challenge for density functional theory?
Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2016, 135, pp.9. ⟨10.1007/s00214-015-1766-8⟩
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hal-02534402v1  Journal articles
Adrien Soupart, Fabienne Alary, Jean-Louis Heully, Paul Elliott, Isabelle Dixon. Recent progress in ligand photorelease reaction mechanisms: Theoretical insights focusing on Ru(II) 3MC states
Coordination Chemistry Reviews, Elsevier, 2020, 408, pp.213184. ⟨10.1016/j.ccr.2020.213184⟩

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