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hal-01684087
v1
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-00003423
v1
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-00834703
v1
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-01081297
v1
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-01192652
v1
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-02971214
v1
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⟩
hal-01327047
v1
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-00913203
v1
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-01010285
v1
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-01331155
v1
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-01447610
v1
Journal articles
Yannick Carissan
,
Jean-Louis Heully
,
Fabienne Alary
,
Jean-Pierre Daudey
.
Calculation of the Ground and Excited States of a Mixed Valence Compound [Fe 2 (OH) 3 (NH 3 ) 6 ] 2+ : A Class II or Class III Compound?
Inorganic Chemistry
, American Chemical Society, 2004, 43 (4), pp.1411 - 1420.
⟨10.1021/ic034716h⟩
hal-02483005
v1
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⟩
hal-01741450
v1
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-01873591
v1
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-00835132
v1
Journal articles
Jean-Louis Heully
,
Jean-Paul Malrieu
.
Exploiting the flexibility of intermediate effective Hamiltonians
Chemical Physics
, Elsevier, 2009, 356 (1-3), pp.76-85.
⟨10.1016/j.chemphys.2008.09.012⟩
hal-00832898
v1
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-02048795
v1
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-01691911
v1
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-01691902
v1
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-01691790
v1
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-01691792
v1
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-02490295
v1
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⟩
hal-01622130
v1
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-01741478
v1
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-01362058
v1
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-02534402
v1
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⟩
hal-00952085
v1
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-00952074
v1
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-00832884
v1
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-00975767
v1
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⟩
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