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[hal-03102204] On the spin-state dependence of redox potentials of spin crossover complexes

 (22/01/2021)  

[hal-03032753] QUESTDB: a database of highly-accurate excitation energies for the electronic structure community

 (11/12/2020)  

[hal-03030825] Benchmarking TD-DFT and Wave Function Methods for Oscillator Strengths and Excited-State Dipole Moments

 (03/12/2020)  

[hal-03011523] Dependency of the Dimethyldihydropyrene Photochromic Properties on the Number of Pyridinium Electron‐Withdrawing Groups

 (14/12/2020)  

[hal-03011529] Mountaineering Strategy to Excited States: Highly Accurate Energies and Benchmarks for Exotic Molecules and Radicals

 (30/11/2020)  

[hal-02530503] All Visible Light Switch Based on the Dimethyldihydropyrene Photochromic Core

 (25/11/2020)  

[hal-02534402] Recent progress in ligand photorelease reaction mechanisms: Theoretical insights focusing on Ru(II) 3MC states

 (21/10/2020)  

[hal-02971214] 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

 (16/11/2020)  

[hal-02961091] Early Relaxation Dynamics in the Photoswitchable Complex trans‐[RuCl(NO)(py)4]2+

 (09/10/2020)  

[hal-02957431] Computational and Crystallographic Examination of Naphthoquinone Based Diarylethene Photochromes

 (06/10/2020)  

[hal-02954510] CASPT2 Potential Energy Curves for NO Dissociation in a Ruthenium Nitrosyl Complex

 (14/10/2020)  

[hal-01814707] Transient metal-centered states mediate isomerization of a photochromic ruthenium-sulfoxide complex

 (26/08/2020)  

[hal-02310866] Using Density Functional Theory Based Methods to Investigate the Photophysics of Polycyclic Aromatic Hydrocarbon Radical Cations: A Benchmark Study on Naphthalene, Pyrene and Perylene Cations

 (08/07/2020)  

[hal-02534418] Electronic Excited States and UV–Vis Absorption Spectra of the Dihydropyrene/Cyclophanediene Photochromic Couple: a Theoretical Investigation

 (24/11/2020)  

[hal-02611130] Multistep Photochemical Reactions of Polypyridine-Based Ruthenium Nitrosyl Complexes in Dimethylsulfoxide

 (20/06/2020)  

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Keywords

Ion-molecule reactions Photorelease Mechanism Diarylethenes Chimie Théorique SPECTROSCOPY Ruthénium Photoisomerization Actinides 3MC Orbitales moléculaires MOLECULES Theoretical Chemistry INFRARED-SPECTRUM DENSITY-FUNCTIONAL THEORY Coordination compounds Nitric oxide Density functional theory Théorie de la Fonctionnelle de la Densité Dépendant du Temps TD-DFT Theoretical and Computational Chemistry Photosolvolysis mechanism Thiosulphate Time-Dependent Density Functional Theory TD-DFT Organic semiconductor UV-Vis Raman and photoluminescence spectroscopy Density functional calculations Ab initio calculations Computational photochemistry Complexe de coordination ICP-MS Excited States Multiple bonds Chimie Théorique et Computationnelle Nudged elastic band Groundwaters Mécanisme de Photoisomérisation Photoisomérisation KOHN-SHAM ORBITALS Nitrosyl Ruthenium Complexes Photophysics TD-DFT computations Théorie de la Fonctionnelle de la Densité DFT Mécanisme de Photolibération Photochimie DFT computations ACETYLENE Computational Photochemistry États excités Photosubstitution Ruthenium Photochemistry Chimie inorganique Metal-centered excited states Photorelease CROSS-SECTIONS Etats Excités Ruthenium complexes Insertion reaction Excited states Photochromes Ab initio Photoisomerization Mechanism Inorganic chemistry Ruthenium polypyridine complex Triplet state reactivity DIMER PERTURBATION-THEORY APPROACH DER-WAALS COMPLEXES Quinones Photophysique DFT Hydrolysis Modeling NBO Molecular orbitals Density Functional Theory DFT Photodissociation Complexes de Ruthénium à Ligand Nitrosyle 3MLCT Photochromism Sulphate Sulfite Lanthanides Carbonate Photochimie Computationnelle