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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-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-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-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-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-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-00152275v1  Conference papers P. Vicendo, L. Bijeire. Comment la réactivité photochimique de complexes de ruthénium avec l'ADN peut être modulée par une protéine Journées d'automne du groupe français de photochimie, Nov 2006, La Dune, France
	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-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⟩
	hal-00151375v1  Journal articles L. Bijeire, B. Elias, J.P. Souchard, E. Gicquel, C. Moucheron et al.  Photoelectron transfer processes with ruthenium (II) polypyridyl complexes and Cu/Zn superoxide dismutase Biochemistry, American Chemical Society, 2006, pp.6160
	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⟩
	hal-00834727v1  Journal articles Rémi Piau, Thomas Guillon, Emilie Lebon, Nicolas Perrot, Fabienne Alary et al.  Photophysical and electrochemical properties of polypyridine imine ruthenium(II) complexes: a comparative experimental and theoretical study New Journal of Chemistry, Royal Society of Chemistry, 2012, 36 (12), pp.2484-2492. ⟨10.1039/C2NJ40353F⟩
	hal-00834777v1  Journal articles Fabienne Alary, Jean-Louis Heully, Anthony Scemama, Bénédicte Garreau-de Bonneval, Kathleen Chane-Ching et al.  Structural and optical properties of a neutral Nickel bisdithiolene complex: density functional versus ab initio methods Theoretical Chemistry Accounts: Theory, Computation, and Modeling, Springer Verlag, 2010, 126 (3-4), pp.243-255. ⟨10.1007/s00214-009-0679-9⟩
	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-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-00975819v1  Journal articles Christine Lepetit, Henry Chermette, Mickaël Gicquel, Jean-Louis Heully, Remi Chauvin. Description of Carbo-oxocarbons and Assessment of Exchange-Correlation Functionals for the DFT Description of Carbo-mers Journal of Physical Chemistry A, American Chemical Society, 2007, 111 (11), pp.136-149. ⟨10.1021/jp064066d⟩
	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
	hal-01442316v1  Journal articles Fabienne Bessac, Fabienne Alary, Yannick Carissan, Jean-Louis Heully, Jean-Pierre Daudey et al.  Effective group potentials: a powerful tool for hybrid QM/MM methods? Journal of Molecular Structure: THEOCHEM, Elsevier, 2003, 632 (1-3), pp.43 - 59. ⟨10.1016/S0166-1280(03)00287-2⟩
	hal-01447606v1  Journal articles Yannick Carissan, Fabienne Bessac, Fabienne Alary, Jean-Louis Heully, Romuald Poteau. What can we do with an effective group potential? International Journal of Quantum Chemistry, Wiley, 2006, 106 (3), pp.727 - 733. ⟨10.1002/qua.20837⟩
	hal-01396525v1  Journal articles Juan Sanz GarcÍa, Fabienne Alary, Martial Boggio-Pasqua, Isabelle Dixon, Jean-Louis Heully. Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes? Journal of Molecular Modeling, Springer Verlag (Germany), 2016, 22 (11), pp.284. ⟨10.1007/s00894-016-3138-2⟩
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