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	1 2	Sort  Relevance  Author A→Z  Author Z→A  Title A→Z  Title Z→A  Date de publication croissante  Date de publication décroissante  Date de dépôt croissante  Date de dépôt décroissante Number 30 results per page 50 results per page 100 results per page × Merci d'indiquer la raison de votre demande Annuler Envoyer la demande  Tools  o  Export XML-TEI BibTeX EndNote CSV PDF RTF  Advanced export...  Syndicated feeds RSS ATOM
	hal-01496569v1  Journal articles Cloé Lanthony, Mathilde Guiltat, Jean-Marie Ducéré, Agnès Verdier, Anne Hémeryck et al.  Elementary surface chemistry during CuO/Al nanothermites synthesis: copper and oxygen deposition on aluminium (111) surfaces ACS Applied Materials & Interfaces, Washington, D.C. : American Chemical Society, 2014, 6 (17), pp 15086-15097. ⟨10.1021/am503126k⟩
	hal-01496631v1  Journal articles Anne Hémeryck, Jean-Marie Ducéré, Cloé Lanthony, Alain Estève, Carole Rossi et al.  Bottom-up modeling of Al/Ni multilayer combustion: Effect of intermixing and role of vacancy defects on the ignition process Journal of Applied Physics, American Institute of Physics, 2013, 113 (20), pp.204301. ⟨10.1063/1.4807164⟩
	hal-00832884v1  Journal articles Isabelle Dixon, Fabienne Alary, Jean-Louis Heully. Electronic peculiarities of the excited states of [RuN5C]+ vs. [RuN6]2+ polypyridine complexes: insight from theory. Dalton Transactions, Royal Society of Chemistry, 2010, 39 (45), pp.10959-66. ⟨10.1039/c0dt00563k⟩
	hal-01192652v1  Journal articles Isabelle Dixon, Fabienne Alary, Martial Boggio-Pasqua, Jean-Louis Heully. Reversing the relative 3MLCT–3MC order in Fe(II) complexes using cyclometallating ligands: a computational study aiming at luminescent Fe(II) complexes Dalton Transactions, Royal Society of Chemistry, 2015, 44 (30), pp.13498-13503. ⟨10.1039/C5DT01214G⟩
	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-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⟩
	hal-00981418v1  Journal articles Emilie Lebon, Remy Sylvain, Rémi Piau, Cloé Lanthony, Julien Pilmé et al.  Phosphoryl Group as a Strong σ-Donor Anionic Phosphine-Type Ligand: A Combined Experimental and Theoretical Study on Long-Lived Room Temperature Luminescence of the [Ru(tpy)(bpy)(Ph2PO)]+ Complex Inorganic Chemistry, American Chemical Society, 2014, 53 (4), pp.1946-1948. ⟨10.1021/ic4028496⟩
	hal-00975767v1  Journal articles Jean-Paul Malrieu, Christine Lepetit, Mickaël Gicquel, Jean-Louis Heully, Patrick Fowler et al.  Evaluating the cyclic π-electron delocalization energy through a double cut of conjugated rings New Journal of Chemistry, Royal Society of Chemistry, 2007, 31, pp.1918-1927. ⟨10.1039/B710550A⟩
	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-00003423v1  Journal articles Jean-Louis Heully, Yannick Carissan, Nathalie Guihéry, Fabienne Alary. A study of the correlation effects upon the modelization of the double exchange phenomenon Journal of Chemical Physics, American Institute of Physics, 2004, 121, pp.9453. ⟨10.1063/1.1806415⟩
	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⟩
	hal-01081297v1  Journal articles Isabelle Dixon, Shehryar Khan, Fabienne Alary, Martial Boggio-Pasqua, Jean-Louis Heully. Probing the photophysical capability of mono and bis(cyclometallated) Fe(II) polypyridine complexes using inexpensive ground state DFT Dalton Transactions, Royal Society of Chemistry, 2014, 43 (42), pp.15898-15905. ⟨10.1039/c4dt01939c⟩
	hal-01010285v1  Journal articles Adrien Göttle, Fabienne Alary, Isabelle Dixon, Jean-Louis Heully, Martial Boggio-Pasqua. Unravelling the S → O Linkage Photoisomerization Mechanisms in cis- and trans-[Ru(bpy)2(DMSO)2]2+ Using Density Functional Theory Inorganic Chemistry, American Chemical Society, 2014, 53 (13), pp.6752-6760. ⟨10.1021/ic500546q⟩
	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-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⟩
	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-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-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-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
	hal-01691790v1  Conference papers Léa Farouil, Fabienne Alary, Eléna Bedel-Pereira, Isabelle Séguy, Jean-Louis Heully. Revisiting the structural and photophysical properties of 3- hexylthiophene (P3HT): a combined experimental and theoretical study 14th European Conference on Molecular Electronics (ECME 2017), Aug 2017, Dresde, Germany
	hal-01691792v1  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 SPIC2017, Oct 2017, Limoges, France. pp.1 - 7
	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-00832898v1  Journal articles Adrien Göttle, Isabelle Dixon, Fabienne Alary, Jean-Louis Heully, Martial Boggio-Pasqua. Adiabatic versus nonadiabatic photoisomerization in photochromic ruthenium sulfoxide complexes: a mechanistic picture from density functional theory calculations. Journal of the American Chemical Society, American Chemical Society, 2011, 133 (24), pp.9172-4. ⟨10.1021/ja201625b⟩
	hal-01213836v1  Journal articles Juan Sanz GarcÍa, Fabienne Alary, Martial Boggio-Pasqua, Isabelle Dixon, Isabelle Malfant et al.  Establishing the Two-Photon Linkage Isomerization Mechanism in the Nitrosyl Complex trans-[RuCl(NO)(py)4]2+ by DFT and TDDFT Inorganic Chemistry, American Chemical Society, 2015, 54 (17), pp.8310-8318. ⟨10.1021/acs.inorgchem.5b00998⟩
	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⟩
	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⟩
	tel-00979648v1  Theses Cloé Lanthony. Modélisation multiéchelle de la structuration des interfaces dans les nanothermites multicouches Al/CuO déposées en phase vapeur Micro et nanotechnologies/Microélectronique. Université Paul Sabatier - Toulouse III, 2014. Français
	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⟩
	hal-00834690v1  Journal articles Thomas Guillon, Martial Boggio-Pasqua, Fabienne Alary, Jean-Louis Heully, Emilie Lebon et al.  Theoretical investigation on the photophysical properties of model ruthenium complexes with diazabutadiene ligands [Ru(bpy)(3-x)(dab)(x)](2+) (x = 1-3). Inorganic Chemistry, American Chemical Society, 2010, 49 (19), pp.8862-72. ⟨10.1021/ic1009863⟩
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