Jean-Louis Heully

ScholarGPS® ID: 79738845145329

Affiliation

Federal University of Toulouse Midi-Pyrénées, Toulouse, France

Affiliation History

Field

Physical Sciences and Mathematics

Discipline

Physics

Top Specialties

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Publication Count

Predicted Citations

4,252

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Publications and Citation History

Publications based on Top Specialties

Types of Publication

Publications
Books
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NIH/NSF

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From complete to selected model spaces in determinant-based multi-reference second-order perturbation treatments (journal article) Malrieu, Jean-Paul \| Heully, Jean-Louis The Journal of Chemical Physics, volume 159, issue 3 (2023). 10.1063/5.0153416 Cite \| Source
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 (journal article) Soupart, Adrien \| Alary, Fabienne \| Heully, Jean-Louis \| Elliott, Paul I. P. \| Dixon, Isabelle M. Inorganic Chemistry, volume 59, issue 20, pages 14679-14695 (2020). 10.1021/acs.inorgchem.0c01843 Cited by (33) \| Cite \| Source
Recent progress in ligand photorelease reaction mechanisms: Theoretical insights focusing on Ru(II) 3MC states (journal article) Soupart, Adrien \| Alary, Fabienne \| Heully, Jean-Louis \| Elliott, Paul I.P. \| Dixon, Isabelle M. Coordination Chemistry Reviews, volume 408 (2020). 10.1016/j.ccr.2020.213184 Cited by (63) \| Cite \| Source
Unravelling the Mechanism of Excited-State Interligand Energy Transfer and the Engineering of Dual Emission in [Ir(C∧ N)2 (N∧ N)]+ Complexes (journal article) 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 \| ... \| Elliott, Paul I. P. Inorganic Chemistry, volume 59, issue 3, pages 1785-1803 (2020). 10.1021/acs.inorgchem.9b03003 Cited by (37) \| Cite \| Source
On the Possible Coordination on a 3MC State Itself? Mechanistic Investigation Using DFT-Based Methods (journal article) Soupart, Adrien \| Alary, Fabienne \| Heully, Jean-Louis \| Dixon, Isabelle M. Inorganics, volume 8, issue 2, pages 15- (2020). 10.3390/inorganics8020015 Cited by (6) \| Cite \| Source
Towards integrated multi-sensor platform using dual electrochemical and optical detection for on-site pollutant detection in water (journal article) Sekli Belaïdi, F. \| Farouil, L. \| Salvagnac, L. \| Temple-Boyer, P. \| Séguy, I. \| Heully, J.L. \| Alary, F. \| Bedel-Pereira, E. \| Launay, J. Biosensors and Bioelectronics, volume 132 (2019). 10.1016/j.bios.2019.01.065 Cited by (29) \| Cite \| Source
Revisiting the Vibrational and Optical Properties of P3HT: A Combined Experimental and Theoretical Study (journal article) Farouil, Léa \| Alary, Fabienne \| Bedel-Pereira, Eléna \| Heully, Jean-Louis The Journal of Physical Chemistry A, volume 122, issue 32, pages 6532-6545 (2018). 10.1021/acs.jpca.8b03814 Cited by (28) \| Cite \| Source
Exploration of Uncharted3 PES Territory for [Ru(bpy)3 ]2+ : A New3 MC Minimum Prone to Ligand Loss Photochemistry (journal article) Soupart, Adrien \| Alary, Fabienne \| Heully, Jean-Louis \| Elliott, Paul I. P. \| Dixon, Isabelle M. Inorganic Chemistry, volume 57, issue 6, pages 3192-3196 (2018). 10.1021/acs.inorgchem.7b03229 Cited by (34) \| Cite \| Source
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 (journal article) Soupart, Adrien \| Dixon, Isabelle M. \| Alary, Fabienne \| Heully, Jean-Louis Theoretical Chemistry Accounts, volume 137, issue 3 (2018). 10.1007/s00214-018-2216-1 Cited by (30) \| Cite \| Source
Linkage Photoisomerization Mechanism in a Photochromic Ruthenium Nitrosyl Complex: New Insights from an MS-CASPT2 Study (journal article) Talotta, Francesco \| Heully, Jean-Louis \| Alary, Fabienne \| Dixon, Isabelle M. \| González, Leticia \| Boggio-Pasqua, Martial Journal of Chemical Theory and Computation, volume 13, issue 12, pages 6120-6130 (2017). 10.1021/acs.jctc.7b00982 Cited by (33) \| Cite \| Source
A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes (journal article) Sanz García, Juan \| Talotta, Francesco \| Alary, Fabienne \| Dixon, Isabelle \| Heully, Jean-Louis \| Boggio-Pasqua, Martial Molecules, volume 22, issue 10, pages 1667- (2017). 10.3390/molecules22101667 Cited by (8) \| Cite \| Source \| Open Access
Global optimization of neutral and charged 20- and 55-atom silver and gold clusters at the DFTB level (journal article) Tarrat, Nathalie \| Rapacioli, Mathias \| Cuny, Jérôme \| Morillo, Joseph \| Heully, Jean-Louis \| Spiegelman, Fernand Computational and Theoretical Chemistry, volume 1107 (2017). 10.1016/j.comptc.2017.01.022 Cited by (35) \| Cite \| Source
Theoretical illumination of highly original photoreactive3 MC states and the mechanism of the photochemistry of Ru( ii ) tris(bidentate) complexes (journal article) Dixon, Isabelle M. \| Heully, Jean-Louis \| Alary, Fabienne \| Elliott, Paul I. P. Phys. Chem. Chem. Phys., volume 19, issue 40, pages 27765-27778 (2017). 10.1039/C7CP05532C Cited by (32) \| Cite \| Source
Is photoisomerization required for NO photorelease in ruthenium nitrosyl complexes? (journal article) García, Juan Sanz \| Alary, Fabienne \| Boggio-Pasqua, Martial \| Dixon, Isabelle M. \| Heully, Jean-Louis Journal of Molecular Modeling, volume 22, issue 11 (2016). 10.1007/s00894-016-3138-2 Cited by (43) \| Cite \| Source
Combined theoretical and experimental studies of P3HT and PTB7 polymers for organic photodiodes (conference) Farouil, L. \| Alary, F. \| Bedel-Pereira, E. \| Seguy, I. \| Roul, J. \| Routaboul, C. \| Shalabaeva, V. \| Molnar, G. \| Heully, J.L. 2016 IEEE Nanotechnology Materials and Devices Conference (NMDC) (2016) Toulouse, France 10.1109/NMDC.2016.7777143 Cited by (1) \| Cite \| Source
Computational Estimate of the Photophysical Capabilities of Four Series of Organometallic Iron(II) Complexes (journal article) Dixon, Isabelle M. \| Boissard, Gauthier \| Whyte, Hannah \| Alary, Fabienne \| Heully, Jean-Louis Inorganic Chemistry, volume 55, issue 11, pages 5089-5091 (2016). 10.1021/acs.inorgchem.6b00223 Cited by (25) \| Cite \| Source
Pivotal Role of a Pentacoordinate3 MC State on the Photocleavage Efficiency of a Thioether Ligand in Ruthenium(II) Complexes: A Theoretical Mechanistic Study (journal article) Göttle, Adrien J. \| Alary, Fabienne \| Boggio-Pasqua, Martial \| Dixon, Isabelle M. \| Heully, Jean-Louis \| Bahreman, Azadeh \| Askes, Sven H. C. \| Bonnet, Sylvestre Inorganic Chemistry, volume 55, issue 9, pages 4448-4456 (2016). 10.1021/acs.inorgchem.6b00268 Cited by (37) \| Cite \| Source
Thermolysis biradical mechanisms in endoperoxides: A challenge for density functional theory? (journal article) Boggio-Pasqua, Martial \| Heully, Jean-Louis Theoretical Chemistry Accounts, volume 135, issue 1 (2016). 10.1007/s00214-015-1766-8 Cited by (5) \| Cite \| Source
Establishing the Two-Photon Linkage Isomerization Mechanism in the Nitrosyl Complex trans -[RuCl(NO)(py)4 ]2+ by DFT and TDDFT (journal article) Sanz García, Juan \| Alary, Fabienne \| Boggio-Pasqua, Martial \| Dixon, Isabelle M. \| Malfant, Isabelle \| Heully, Jean-Louis Inorganic Chemistry, volume 54, issue 17, pages 8310-8318 (2015). 10.1021/acs.inorgchem.5b00998 Cited by (37) \| Cite \| Source
Reversing the relative3 MLCT–3 MC order in Fe( ii ) complexes using cyclometallating ligands: a computational study aiming at luminescent Fe( ii ) complexes (journal article) Dixon, Isabelle M. \| Alary, Fabienne \| Boggio-Pasqua, Martial \| Heully, Jean-Louis Dalton Transactions, volume 44, issue 30, pages 13498-13503 (2015). 10.1039/C5DT01214G Cited by (54) \| Cite \| Source