Publications by authors named "Jean-Louis Heully"

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From complete to selected model spaces in determinant-based multi-reference second-order perturbation treatments.
Jean-Paul Malrieu, Jean-Louis Heully

J Chem Phys· July 2023

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Theoretical Study of the Full Photosolvolysis Mechanism of [Ru(bpy)]: Providing a General Mechanistic Roadmap for the Photochemistry of [Ru(N^N)]-Type Complexes toward Both Cis and Trans Photoproducts.
Adrien Soupart, Fabienne Alary, Jean-Louis Heully, Paul I P Elliott, Isabelle M Dixon

Inorg Chem· October 2020

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Unravelling the Mechanism of Excited-State Interligand Energy Transfer and the Engineering of Dual Emission in [Ir(CN)(NN)] Complexes.
Paul A Scattergood, Anna M Ranieri, Luke Charalambou, Adrian Comia, Daniel A W Ross, Jean-Louis Heully

Inorg Chem· February 2020

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Revisiting the Vibrational and Optical Properties of P3HT: A Combined Experimental and Theoretical Study.
Léa Farouil, Fabienne Alary, Eléna Bedel-Pereira, Jean-Louis Heully

J Phys Chem A· August 2018

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Exploration of Uncharted PES Territory for [Ru(bpy)]: A New MC Minimum Prone to Ligand Loss Photochemistry.
Adrien Soupart, Fabienne Alary, Jean-Louis Heully, Paul I P Elliott, Isabelle M Dixon

Inorg Chem· March 2018

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Linkage Photoisomerization Mechanism in a Photochromic Ruthenium Nitrosyl Complex: New Insights from an MS-CASPT2 Study.
Francesco Talotta, Jean-Louis Heully, Fabienne Alary, Isabelle M Dixon, Leticia González

J Chem Theory Comput· December 2017

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A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes.
Juan Sanz García, Francesco Talotta, Fabienne Alary, Isabelle M Dixon, Jean-Louis Heully

Molecules· October 2017

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Theoretical illumination of highly original photoreactive MC states and the mechanism of the photochemistry of Ru(ii) tris(bidentate) complexes.
Isabelle M Dixon, Jean-Louis Heully, Fabienne Alary, Paul I P Elliott

Phys Chem Chem Phys· October 2017

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Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes?
Juan Sanz García, Fabienne Alary, Martial Boggio-Pasqua, Isabelle M Dixon, Jean-Louis Heully

J Mol Model· November 2016

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Computational Estimate of the Photophysical Capabilities of Four Series of Organometallic Iron(II) Complexes.
Isabelle M Dixon, Gauthier Boissard, Hannah Whyte, Fabienne Alary, Jean-Louis Heully

Inorg Chem· June 2016

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Pivotal Role of a Pentacoordinate (3)MC State on the Photocleavage Efficiency of a Thioether Ligand in Ruthenium(II) Complexes: A Theoretical Mechanistic Study.
Adrien J Göttle, Fabienne Alary, Martial Boggio-Pasqua, Isabelle M Dixon, Jean-Louis Heully

Inorg Chem· May 2016

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Establishing the Two-Photon Linkage Isomerization Mechanism in the Nitrosyl Complex trans-[RuCl(NO)(py)4](2+) by DFT and TDDFT.
Juan Sanz García, Fabienne Alary, Martial Boggio-Pasqua, Isabelle M Dixon, Isabelle Malfant, Jean-Louis Heully

Inorg Chem· September 2015

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Reversing the relative 3MLCT-3MC order in Fe(ii) complexes using cyclometallating ligands: a computational study aiming at luminescent Fe(ii) complexes.
Isabelle M Dixon, Fabienne Alary, Martial Boggio-Pasqua, Jean-Louis Heully

Dalton Trans· August 2015

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Unravelling the S → O linkage photoisomerization mechanisms in cis- and trans-[Ru(bpy)2(DMSO)2](2+) using density functional theory.
Adrien J Göttle, Fabienne Alary, Isabelle M Dixon, Jean-Louis Heully, Martial Boggio-Pasqua

Inorg Chem· July 2014

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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.
Emilie Lebon, Rémy Sylvain, Rémi E Piau, Cloé Lanthony, Julien Pilmé, Jean-Louis Heully

Inorg Chem· February 2014

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Theoretical investigation of phosphinidene oxide polypyridine ruthenium(II) complexes: toward the design of a new class of photochromic compounds.
Olivier P J Vieuxmaire, Rémi E Piau, Fabienne Alary, Jean-Louis Heully, Pierre Sutra

J Phys Chem A· December 2013

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The (N4C2)2- donor set as promising motif for bis(tridentate) iron(II) photoactive compounds.
Isabelle M Dixon, Fabienne Alary, Martial Boggio-Pasqua, Jean-Louis Heully

Inorg Chem· December 2013

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Can a functionalized phosphine ligand promote room temperature luminescence of the [Ru(bpy)(tpy)]2+ core?
Emilie Lebon, Stéphanie Bastin, Pierre Sutra, Laure Vendier, Rémi E Piau, Jean-Louis Heully

Chem Commun (Camb)· January 2012

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Adiabatic versus nonadiabatic photoisomerization in photochromic ruthenium sulfoxide complexes: a mechanistic picture from density functional theory calculations.
Adrien J Göttle, Isabelle M Dixon, Fabienne Alary, Jean-Louis Heully, Martial Boggio-Pasqua

J Am Chem Soc· June 2011

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Electronic peculiarities of the excited states of [RuN5C]+ vs. [RuN6]2+ polypyridine complexes: insight from theory.
Isabelle M Dixon, Fabienne Alary, Jean-Louis Heully

Dalton Trans· December 2010

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Theoretical investigation on the photophysical properties of model ruthenium complexes with diazabutadiene ligands [Ru(bpy)(3-x)(dab)(x)](2+) (x = 1-3).
Thomas Guillon, Martial Boggio-Pasqua, Fabienne Alary, Jean-Louis Heully, Emilie Lebon

Inorg Chem· October 2010

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Spin-orbit effects on the photophysical properties of Ru(bpy)3(2+).
Jean-Louis Heully, Fabienne Alary, Martial Boggio-Pasqua

J Chem Phys· November 2009

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Ligand selection in Ru(II) complexes for direct one-electron photooxidation of guanine: a combined computational and experimental study.
Martial Boggio-Pasqua, Patricia Vicendo, Mohamed Oubal, Fabienne Alary, Jean-Louis Heully

Chemistry· April 2009

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Direct evaluation of cyclic contributions to the pi energy of conjugated hydrocarbons from strongly localized zero-order pictures.
Jean-Paul Malrieu, Mickaël Gicquel, Patrick W Fowler, Christine Lepetit, Jean-Louis Heully

J Phys Chem A· December 2008

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Carbo-[3]oxocarbon and its isomers: evaluation of the stability and of the electron delocalization.
Mickaël Gicquel, Jean-Louis Heully, Christine Lepetit, Remi Chauvin

Phys Chem Chem Phys· June 2008

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