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Aggregation induced emission AIE solid state luminescence enhancement SLE ESIPT photoluminescence crystal structure SF-TD-DFT Ab initio calculations Insertion reaction NBO Photoisomérisation Diarylethenes DFT Crystal Groundwaters RASPT2 Inorganic chemistry Electrochemistry Multiple bonds PERTURBATION-THEORY APPROACH Mécanisme de Photoisomérisation Ruthénium Nitrosyl Ruthenium Complexes Complexes de Ruthénium à Ligand Nitrosyle Quantum mechanics Photosubstitution Chimie théorique Electrochemical properties Counterion effects Photosolvolysis mechanism Electrochemical reduction INFRARED-SPECTRUM DFT computations Phosphorus Chimie inorganique Photoisomerization Mechanism Photochromism Organic semiconductor Photochromisme Photocatalysis Actinides Phosphirane phosphorus mechanism photochemistry selectivity Photochromes Etats Excités 2+2 cycloaddition Metalloporphyrin Mécanisme de Photolibération Nitric oxide Lanthanides Excited States Photophysique Ruthenium complex Photodissociation Excited states Nudged elastic band DIMER CROSS-SECTIONS Molecular orbitals Metal-centered excited states Quinones Orbitales moléculaires Density functional calculations Mechanoresponsive luminescence 3MC Phosphirane KOHN-SHAM ORBITALS Chimie Théorique et Computationnelle Dithienylethene Coordination compounds Photophysics Computational photochemistry Modeling Crystal structure 3MLCT Density Functional Theory DFT Complexe de coordination IPEA Phosphorescence Chimie Théorique Mechanism Photorelease Hydrolysis Aggregation induced emission AIE Oxidation Photoluminescence DER-WAALS COMPLEXES ESIPT Carbonate Mathematical methods Iron Ion-molecule reactions Ab initio ICP-MS Rhenium Density functional theory DENSITY-FUNCTIONAL THEORY Computational Photochemistry Photochimie Redox reactions Photorelease Mechanism Ruthenium Photochemistry ACETYLENE Photoisomerization Photochimie Computationnelle MOLECULES

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