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hal-01814707v1  Journal articles
Amy Cordones, Jae Hyuk Lee, Kiryong Hong, Hana Cho, Komal Garg et al.  Transient metal-centered states mediate isomerization of a photochromic ruthenium-sulfoxide complex
Nature Communications, Nature Publishing Group, 2018, 9, pp.1989. ⟨10.1038/s41467-018-04351-0⟩
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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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tel-01184241v1  Habilitation à diriger des recherches
Martial Boggio-Pasqua. Computational mechanistic photochemistry: The central role of conical intersections
Theoretical and/or physical chemistry. Université Toulouse III, 2015
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hal-02961091v1  Journal articles
Francesco Talotta, Martial Boggio-Pasqua, Leticia González. Early Relaxation Dynamics in the Photoswitchable Complex trans‐[RuCl(NO)(py)4]2+
Chemistry - A European Journal, Wiley-VCH Verlag, 2020, 26 (50), pp.11522-11528. ⟨10.1002/chem.202000507⟩
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tel-00957277v1  Theses
Adrien Göttle. Étude théorique de propriétés photophysiques et photochimiques de complexes de ruthénium
Chimie théorique et/ou physique. Université Paul Sabatier - Toulouse III, 2013. Français
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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-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-00915277v1  Journal articles
L. Poisson, Dhananjay Nandi, Benoît Soep, Majdi Hochlaf, Martial Boggio-Pasqua et al.  A roaming wavepacket in the dynamics of electronically excited 2-hydroxypyridine.
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2014, 16 (2), pp.581-7. ⟨10.1039/c3cp52923a⟩
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hal-02127513v1  Journal articles
Jordi Soler, Rudraditya Sarkar, Martial Boggio-Pasqua. Theoretical Rationalization of the Dual Photophysical Behavior of C60+
Journal of Physical Chemistry A, American Chemical Society, 2019, 123 (9), pp.1824-1829. ⟨10.1021/acs.jpca.8b11761⟩
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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⟩
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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-02530503v1  Journal articles
Margot Jacquet, Lucas M. Uriarte, Frédéric Lafolet, Martial Boggio-Pasqua, Michel Sliwa et al.  All Visible Light Switch Based on the Dimethyldihydropyrene Photochromic Core
Journal of Physical Chemistry Letters, American Chemical Society, 2020, 11 (7), pp.2682-2688. ⟨10.1021/acs.jpclett.0c00408⟩
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tel-01235384v1  Theses
Martial Boggio-Pasqua. Etude théorique de la réaction C+CH
Chimie théorique et/ou physique. Université de Bordeaux 1, 1999. Français
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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⟩
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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-01010276v1  Journal articles
Martial Boggio-Pasqua, Gerrit Groenhof. On the use of reduced active space in CASSCF calculations
Computational and Theoretical Chemistry, Elsevier, 2014, 1040-1041, pp.6-13. ⟨10.1016/j.comptc.2014.03.017⟩
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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