378 citations
- Nantes UniversitéFR51 papers
- Centre National de la Recherche ScientifiqueFR48 papers
- Laboratoire de Chimie et Physique QuantiquesFR32 papers
- Université Toulouse III - Paul SabatierFR29 papers
- Université de ToulouseFR19 papers
- Université Fédérale de Toulouse Midi-PyrénéesFR18 papers
- Université de NantesFR13 papers
- Institut Universitaire de FranceFR11 papers
- Institut NéelFR7 papers
- Université Grenoble AlpesFR7 papers
- CEA GrenobleFR6 papers
- Commissariat à l'Énergie Atomique et aux Énergies AlternativesFR6 papers
53 papers
The QUEST Database of Highly-Accurate Excitation Energies
Pierre-François Loos, Martial Boggio-Pasqua, Aymeric Blondel +2
We report theoretical best estimates of vertical transition energies (VTEs) for a large number of excited states and molecules: the \textsc{quest} database. This database includes…
Shock-induced HCNH+ abundance enhancement in the heart of the starburst galaxy NGC 253 unveiled by ALCHEMI
Y. Gong, C. Henkel, C. T. Bop +15
Understanding the chemistry of molecular clouds is pivotal to elucidate star formation and galaxy evolution. As one of the important molecular ions, HCNH+ plays an important role i…
Excited State Absorption: Reference Oscillator Strengths, Wavefunction and TD-DFT Benchmarks
Jakub Širůček, Boris Le Guennic, Yann Damour +2
Excited-state absorption (ESA) corresponds to the transition between two electronic excited states and is a fundamental process for probing and understanding light-matter interacti…
Photodissociation of Cr(CO)bpy: A non-adiabatic dynamics investigation
Bartosz Ciborowski, Morgane Vacher
Carbonyl complexes of metals with an alpha-diimine ligand exhibit both emission and ligand-selective photodissociation from MLCT states. Studying this photodissociative mecha…
Reference CC3 Excitation Energies for Organic Chromophores: Benchmarking TD-DFT, BSE/ and Wave Function Methods
Iryna Knysh, Filippo Lipparini, Aymeric Blondel +4
To expand the QUEST database of highly-accurate vertical transition energies, we consider a series of large organic chromogens ubiquitous in dye chemistry, such as anthraquinone, a…
Simulating Attochemistry: Which Dynamics Method to Use?
Thierry Tran, Anthony Ferté, Morgane Vacher
Attochemistry aims to exploit the properties of coherent electronic wavepackets excited via attosecond pulses, to control the formation of photoproducts. Such molecular processes c…