• Filters
• Structure: Internal structure identifier  ×
• All  ×

62 results  save search

 Search

 Advanced Search…  Simple search…

 

Default search field (multi-criteria) 

• Default search field (multi-criteria)
• Default search field (multi-criteria) + PDF full text
• Titles
• Subtitle
• Work title
• hal_serie_t
• Abstract
• Full text of PDF document
• Keywords
• All document identifiers
• HAL submission identifier
• Language of document (text)
• Country (Text)
• City
• hal_inPress_bool
• Author (multi-criteria)
• Author: Full name
• Author: Last name
• Author: First name
• Author: middle name
• Author: funding institution
• Author: IdHal (string)
• Author: function
• Author: idHal (integer)
• Author: Identifier
• Author: funding institution identifier
• Author: Structure identifier
• Thesis director
• Publisher
• Scientific editor
• Series editor
• Journals (multi-criteria)
• Journal: Publisher
• Journal: Abbreviated title
• Journal: Title
• Journal: Internal identifier
• Journal: beginning publication date
• Journal: online ISSN
• Journal: ISSN
• Journal: Publisher
• Journal: SHERPA/RoMEO color
• Journal: referential status
• Conference (multi-criteria)
• Conference: Title
• Conference: Organiser
• Conference: beginning date (Year)
• Conference: end date (Year)
• Invited communication (yes/no)
• ANR project (multi-criteria)
• ANR project: Acronym
• ANR project: Call Acronym
• ANR project: Project call name
• ANR project: Reference
• ANR project: Name
• ANR project: Internal identifier
• ANR project: Referential Status
• European project (multi-criteria)
• European project: Acronym
• European project: Call identifier
• European project: Reference
• European project: Name
• European project: end date
• European project: Funding
• European project: beginning date
• European project: Referential status
• European project: Internal identifier
• Structure (multi-criteria)
• Structure: Acronym
• Structure: Name
• Structure: Code
• Structure: Country
• Structure: Type
• Structure: Referential status
• Structure: Internal structure identifier
• Structure/research team: Country
• Structure/department: Country
• Structure/laboratory: Country
• Structure/group of departments: State
• Structure/institution: Country
• Structure/group of institutions: Country
• Publication date: year
• Release date: year
• Writing date: year
• Date modified: year
• Submission Date: year
• Online Publication date: year
• HAL Collection (multi-criteria)
• HAL Collection: category
• HAL Collection: Code
• HAL Collection: Name
• HAL Collection: Internal identifier
• Contributor/author Internal identifier
• Contributor/author Full name
• Domains
• Primary domain
• Root domain
• Sub-domain level 1
• Sub-domain level 2
• Sub-domain level 3
• Status of document
• Document version
• Submission type
• Document type
• ISBN
• Number - reference
• Identifier: DOI
• Classification
• Audience
• Vulgarization
• Peer reviewing - text (yes or no)
• Conference proceedings
• Internal reference
• Funding
• Collaborations

 

	1 2 3	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-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-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-01396518v1  Journal articles A. Bakkar, S. Cobo, F. Lafolet, Martial Boggio-Pasqua, G. Royal et al.  Self-assembled dimethyldihydropyrene-pyridyl substituted ligands with zinc(II) meso-tetraphenylporphyrin via axial coordination Dalton Transactions, Royal Society of Chemistry, 2016, 45 (41), pp.16453 - 16462. ⟨10.1039/c6dt02975b⟩
	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
	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⟩
	hal-01166061v1  Conference papers Martial Boggio-Pasqua, Michael J. Bearpark, Michael A. Robb. The role of extended conical intersection seams in photochromic systems Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2010 (iccmse-2010), Oct 2010, Kos, Greece. pp.453-456, ⟨10.1063/1.4906718⟩
	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-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-01166087v1  Journal articles Martial Boggio-Pasqua, Marco Garavelli. Rationalization and Design of Enhanced Photoinduced Cycloreversion in Photochromic Dimethyldihydropyrenes by Theoretical Calculations Journal of Physical Chemistry A, American Chemical Society, 2015, 119 (23), pp.6024-6032. ⟨10.1021/jp5118773⟩
	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-01510461v1  Journal articles Nadia Ben Amor, Adrien Soupart, Marie-Catherine Heitz. Methodological CASPT2 study of the valence excited states of an iron-porphyrin complex Journal of Molecular Modeling, Springer Verlag (Germany), 2017, 23 (2), pp.53. ⟨10.1007/s00894-017-3226-y⟩
	hal-02310866v1  Journal articles Martial Boggio-Pasqua, Michael J. Bearpark. Using Density Functional Theory Based Methods to Investigate the Photophysics of Polycyclic Aromatic Hydrocarbon Radical Cations: A Benchmark Study on Naphthalene, Pyrene and Perylene Cations ChemPhotoChem, WILEY-VCH, 2019, 3 (9), pp.763-769. ⟨10.1002/cptc.201900130⟩
	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-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-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-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-02321896v1  Journal articles Benoît Blondel, Anaïs Colin, Manuel Lopes, Fabienne Alary, Georges Zissis et al.  Application of [Pt(II)(Tetra-Tert-Butylsalophen)] Complex within Organic Devices: Deep Red Emission, Bistable Light-Emitting Diodes and Operational Stability Applied Sciences, MDPI, 2018, 8 (5), pp.762. ⟨10.3390/app8050762⟩
	hal-02128343v1  Journal articles Simon Mathieu, Georges Trinquier. Oxidative addition of carbon dioxide into mesoionics Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2019, 21, pp.5531-5565. ⟨10.1039/C8CP07321J⟩
	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-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⟩
	hal-02367862v1  Journal articles Chunxiang Chen, Daniel Hernández Maldonado, Damien Le Borgne, Fabienne Alary, Barbara Lonetti et al.  Synthesis of benzothiadiazole-based molecules via direct arylation: an eco-friendly way of obtaining small semi-conducting organic molecules New Journal of Chemistry, Royal Society of Chemistry, 2016, 40 (9), pp.7326-7337. ⟨10.1039/c6nj00847j⟩
	hal-01619643v1  Journal articles A. Bakkar, F. Lafolet, Martial Boggio-Pasqua, D. Jouvenot, E. Saint-Amant et al.  Electrochemical control of the switching process of photochromic dimethyldihydropyrene derivatives Chemical Communications, Royal Society of Chemistry, 2017, 53, pp.9360-9363. ⟨10.1039/C7CC05223E⟩
	hal-02140286v1  Journal articles Nadia Ben Amor, Marie-Catherine Heitz. RASPT2 study of the valence excited states of an iron–porphyrin–carbonyl model complex Journal of Computational Chemistry, Wiley, 2019, 40 (17), pp.1614-1621. ⟨10.1002/jcc.25819⟩
	hal-01945031v1  Journal articles Pierre-Francois Loos, Martial Boggio-Pasqua, Anthony Scemama, Michel Caffarel, Denis Jacquemin. Reference Energies for Double Excitations Journal of Chemical Theory and Computation, American Chemical Society, 2019, 15 (3), pp.1939-1956. ⟨10.1021/acs.jctc.8b01205⟩
	hal-01618720v1  Journal articles Andrew Atkins, Francesco Talotta, Leon Freitag, Martial Boggio-Pasqua, Leticia González. Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes Journal of Chemical Theory and Computation, American Chemical Society, 2017, 13 (9), pp.4123-4145. ⟨10.1021/acs.jctc.7b00379⟩
	hal-01395562v2  Journal articles Antoine Comby, Samuel Beaulieu, Martial Boggio-Pasqua, Dominique Descamps, Francois Légaré et al.  Relaxation Dynamics in Photoexcited Chiral Molecules Studied by Time-Resolved Photoelectron Circular Dichroism: Toward Chiral Femtochemistry Journal of Physical Chemistry Letters, American Chemical Society, 2016, 7 (21), pp.4514 - 4519. ⟨10.1021/acs.jpclett.6b02065⟩
	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⟩
	tel-00836051v1  Theses Rémi Piau. Etude théorique des propriétés photophysiques de complexes polypyridyles de ruthénium Chimie théorique et/ou physique. Université Paul Sabatier - Toulouse III, 2013. Français
	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⟩
	1 2 3	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  Tools  o  Export XML-TEI BibTeX EndNote CSV PDF RTF  Advanced export...  Syndicated feeds RSS ATOM