Derniers dépôts, tout type de documents (flux)

[hal-01741478] 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  (24/03/18)  
[hal-01741450] Exploration of Uncharted 3PES Territory for [Ru(bpy)3]2+: A New 3MC Minimum Prone to Ligand Loss Photochemistry  (24/03/18)  
[hal-01691902] Propriétés structurelles et photophysiques du 3-hexylthiophène (P3HT) : études expérimentale et théorique combinées  (28/02/18)  
[hal-01691792] Propriétés structurelles et photophysiques du 3- hexylthiophène (P3HT) : études expérimentale et théorique combinées  (28/02/18)  
[hal-01691911] Propriétés structurelles et photophysiques du 3- hexylthiophène (P3HT) : études expérimentale et théorique combinées  (28/02/18)  
[hal-01691790] Revisiting the structural and photophysical properties of 3- hexylthiophene (P3HT): a combined experimental and theoretical study  (28/02/18)  
[hal-01684087] Linkage Photoisomerization Mechanism in a Photochromic Ruthenium Nitrosyl Complex: New Insights from an MS-CASPT2 Study  (16/01/18)  
[hal-01666592] A Theoretical Study of the N to O Linkage Photoisomerization Efficiency in a Series of Ruthenium Mononitrosyl Complexes  (11/01/18)  
[hal-01622130] Theoretical illumination of highly original photoreactive 3MC states and the mechanism of the photochemistry of Ru(II) tris(bidentate) complexes  (11/01/18)  
[hal-01619643] Electrochemical control of the switching process of photochromic dimethyldihydropyrene derivatives  (11/01/18)  
[hal-01618720] Assessing Excited State Energy Gaps with Time-Dependent Density Functional Theory on Ru(II) Complexes  (11/01/18)  
[hal-01534790] Investigation of a sterically hindered Pt(II) complex to avoid aggregation-induced quenching: Applications in deep red electroluminescent and electrical switching devices  (11/01/18)  
[hal-01529346] Global optimization of neutral and charged 20- and 55-atom silver and gold clusters at the DFTB level  (30/03/18)  
[hal-01527298] Efficient Photoswitch System Combining a Dimethyldihydropyrene Pyridinium Core and Ruthenium(II) Bis-Terpyridine Entities  (11/01/18)  
[hal-01510461] Methodological CASPT2 study of the valence excited states of an iron-porphyrin complex  (11/01/18)