Linkage Photoisomerization Mechanism in a Photochromic Ruthenium Nitrosyl Complex: New Insights from an MS-CASPT2 Study
Talotta, Francesco, Heully, Jean-Louis, Alary, Fabienne, Dixon, Isabelle M, González, Leticia, Boggio-Pasqua, Martial
Published in Journal of chemical theory and computation (12.12.2017)
Published in Journal of chemical theory and computation (12.12.2017)
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Journal Article
Adiabatic Versus Nonadiabatic Photoisomerization in Photochromic Ruthenium Sulfoxide Complexes: A Mechanistic Picture from Density Functional Theory Calculations
Göttle, Adrien J, Dixon, Isabelle M, Alary, Fabienne, Heully, Jean-Louis, Boggio-Pasqua, Martial
Published in Journal of the American Chemical Society (22.06.2011)
Published in Journal of the American Chemical Society (22.06.2011)
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Theoretical Characterization of the Lowest Triplet Excited States of the Tris-(1,4,5,8-tetraazaphenanthrene) Ruthenium Dication Complex
Alary, Fabienne, Boggio-Pasqua, Martial, Heully, Jean-Louis, Marsden, Colin J, Vicendo, Patricia
Published in Inorganic chemistry (16.06.2008)
Published in Inorganic chemistry (16.06.2008)
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Journal Article
A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes
García, Juan Sanz, Talotta, Francesco, Alary, Fabienne, Dixon, Isabelle M, Heully, Jean-Louis, Boggio-Pasqua, Martial
Published in Molecules (Basel, Switzerland) (06.10.2017)
Published in Molecules (Basel, Switzerland) (06.10.2017)
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Journal Article
Revisiting the Vibrational and Optical Properties of P3HT: A Combined Experimental and Theoretical Study
Farouil, Léa, Alary, Fabienne, Bedel-Pereira, Eléna, Heully, Jean-Louis
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (16.08.2018)
Published in The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory (16.08.2018)
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Journal Article
Global optimization of neutral and charged 20- and 55-atom silver and gold clusters at the DFTB level
Tarrat, Nathalie, Rapacioli, Mathias, Cuny, Jérôme, Morillo, Joseph, Heully, Jean-Louis, Spiegelman, Fernand
Published in Computational and theoretical chemistry (01.05.2017)
Published in Computational and theoretical chemistry (01.05.2017)
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Unravelling the Mechanism of Excited-State Interligand Energy Transfer and the Engineering of Dual Emission in [Ir(C∧N)2(N∧N)]+ Complexes
Scattergood, Paul A, Ranieri, Anna M, Charalambou, Luke, Comia, Adrian, Ross, Daniel A. W, Rice, Craig R, Hardman, Samantha J. O, Heully, Jean-Louis, Dixon, Isabelle M, Massi, Massimiliano, Alary, Fabienne, Elliott, Paul I. P
Published in Inorganic chemistry (03.02.2020)
Published in Inorganic chemistry (03.02.2020)
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Journal Article
Pivotal Role of a Pentacoordinate (3)MC State on the Photocleavage Efficiency of a Thioether Ligand in Ruthenium(II) Complexes: A Theoretical Mechanistic Study
Göttle, Adrien J, Alary, Fabienne, Boggio-Pasqua, Martial, Dixon, Isabelle M, Heully, Jean-Louis, Bahreman, Azadeh, Askes, Sven H C, Bonnet, Sylvestre
Published in Inorganic chemistry (02.05.2016)
Published in Inorganic chemistry (02.05.2016)
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Journal Article
Establishing the Two-Photon Linkage Isomerization Mechanism in the Nitrosyl Complex trans-[RuCl(NO)(py)4](2+) by DFT and TDDFT
Sanz García, Juan, Alary, Fabienne, Boggio-Pasqua, Martial, Dixon, Isabelle M, Malfant, Isabelle, Heully, Jean-Louis
Published in Inorganic chemistry (08.09.2015)
Published in Inorganic chemistry (08.09.2015)
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Journal Article
Unravelling the S → O linkage photoisomerization mechanisms in cis- and trans-[Ru(bpy)2(DMSO)2](2+) using density functional theory
Göttle, Adrien J, Alary, Fabienne, Dixon, Isabelle M, Heully, Jean-Louis, Boggio-Pasqua, Martial
Published in Inorganic chemistry (07.07.2014)
Published in Inorganic chemistry (07.07.2014)
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Journal Article
Theoretical Study of the Full Photosolvolysis Mechanism of [Ru(bpy) 3 ] 2+ : Providing a General Mechanistic Roadmap for the Photochemistry of [Ru(N^N) 3 ] 2+ -Type Complexes toward Both Cis and Trans Photoproducts
Soupart, Adrien, Alary, Fabienne, Heully, Jean-Louis, Elliott, Paul I. P., Dixon, Isabelle M.
Published in Inorganic chemistry (19.10.2020)
Published in Inorganic chemistry (19.10.2020)
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Journal Article
Pivotal Role of a Pentacoordinate 3MC State on the Photocleavage Efficiency of a Thioether Ligand in Ruthenium(II) Complexes: A Theoretical Mechanistic Study
Göttle, Adrien J, Alary, Fabienne, Boggio-Pasqua, Martial, Dixon, Isabelle M, Heully, Jean-Louis, Bahreman, Azadeh, Askes, Sven H. C, Bonnet, Sylvestre
Published in Inorganic chemistry (02.05.2016)
Published in Inorganic chemistry (02.05.2016)
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Journal Article
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
Soupart, Adrien, Dixon, Isabelle M., Alary, Fabienne, Heully, Jean-Louis
Published in Theoretical chemistry accounts (01.03.2018)
Published in Theoretical chemistry accounts (01.03.2018)
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Journal Article
Theoretical investigation on the photophysical properties of model ruthenium complexes with diazabutadiene ligands [Ru(bpy)(3-x)(dab)(x)](2+) (x = 1-3)
Guillon, Thomas, Boggio-Pasqua, Martial, Alary, Fabienne, Heully, Jean-Louis, Lebon, Emilie, Sutra, Pierre, Igau, Alain
Published in Inorganic chemistry (04.10.2010)
Published in Inorganic chemistry (04.10.2010)
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Journal Article
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
Lebon, Emilie, Sylvain, Rémy, Piau, Rémi E, Lanthony, Cloé, Pilmé, Julien, Sutra, Pierre, Boggio-Pasqua, Martial, Heully, Jean-Louis, Alary, Fabienne, Juris, Alberto, Igau, Alain
Published in Inorganic chemistry (17.02.2014)
Published in Inorganic chemistry (17.02.2014)
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