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hal-01510461
v1
Journal articles
Nadia Ben Amor
,
Adrien Soupart
,
Marie-Catherine Heitz
.
Methodological CASPT2 study of the valence excited states of an iron-porphyrin complex
Journal of Molecular Modeling
, Springer Verlag (Germany), 2017, 23 (2), pp.53.
⟨10.1007/s00894-017-3226-y⟩
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-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-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-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⟩
tel-02650802
v1
Theses
Adrien Soupart
.
Nouveau regard sur les propriétés photophysiques et photochimiques du complexe tris(2,2'-bipyridine) ruthénium II : apport de la DFT
Chimie théorique et/ou physique. Université Paul Sabatier - Toulouse III, 2019. Français.
⟨NNT : 2019TOU30143⟩
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⟩
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