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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-01666592
v1
Journal articles
Juan Sanz Garcia
,
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-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-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-00832349
v1
Journal articles
Emilie Lebon
,
Stéphanie Bastin
,
Pierre Sutra
,
Laure Vendier
,
Rémi Piau
et al.
Can a functionalized phosphine ligand promote room temperature luminescence of the [Ru(bpy)(tpy)]2+ core?
Chemical Communications
, Royal Society of Chemistry, 2012, 48 (5), pp.741-3.
⟨10.1039/c1cc15737j⟩
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-00984302
v1
Journal articles
D. Hernandez-Maldonado
,
B. Ramos
,
Christina Villeneuve-Faure
,
Eléna Bedel-Pereira
,
Isabelle Séguy
et al.
Chain ordering of regioregular polythiophene films through blending with a nickel bisdithiolene complex
Applied Physics Letters
, American Institute of Physics, 2014, 104 (10), pp.103302.
⟨10.1063/1.4868106⟩
hal-01343979
v1
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-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-00975819
v1
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-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-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-01442316
v1
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-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-01213836
v1
Journal articles
Juan Sanz Garcia
,
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-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⟩
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-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-01529346
v1
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-01396525
v1
Journal articles
Juan Sanz Garcia
,
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-00941075
v1
Journal articles
Fabienne Alary
,
Jean-Louis Heully
,
L. Bijeire
,
Patricia Vicendo
.
Is the 3MLCT the only photoreactive state of polypyridyl complexes?
Inorganic Chemistry
, American Chemical Society, 2007, 46 (8), pp.3154-3165.
⟨10.1021/ic062193i⟩
hal-00941081
v1
Journal articles
Martial Boggio-Pasqua
,
Patricia Vicendo
,
Mohamed Oubal
,
Fabienne Alary
,
Jean-Louis Heully
.
Ligand Selection in Ru-II Complexes for Direct One-Electron Photooxidation of Guanine: A Combined Computational and Experimental Study
Chemistry - A European Journal
, Wiley-VCH Verlag, 2009, 15 (12), pp.2759-2762.
⟨10.1002/chem.200802520⟩
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⟩
jpa-00248144
v1
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-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-00981418
v1
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-00834727
v1
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-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-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-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
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