Aymeric Blondel
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View article: QUEST Database of Highly-Accurate Excitation Energies
QUEST Database of Highly-Accurate Excitation Energies Open
We report theoretical best estimates of vertical transition energies (VTEs) for a large number of excited states and molecules: the quest database. This database includes 1489 aug-cc-pVTZ VTEs (731 singlets, 233 doublets, 461 triplets, and…
View article: QUESTDB: A Database of Highly-Accurate Excitation Energies
QUESTDB: A Database of Highly-Accurate Excitation Energies Open
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 1489 \emph{aug}-cc-pVTZ VTEs (731 singlets, 233 doublets, 4…
View article: Reference CC3 Excitation Energies for Organic Chromophores: Benchmarking TD-DFT, BSE/$GW$ and Wave Function Methods
Reference CC3 Excitation Energies for Organic Chromophores: Benchmarking TD-DFT, BSE/$GW$ and Wave Function Methods Open
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, azobenzene, BODIPY, and naphthalimide. We compute, at the CC…
View article: How to actively learn chemical reaction yields in real-time using stopping criteria
How to actively learn chemical reaction yields in real-time using stopping criteria Open
Chemical reactions are central for the creation of new materials, drug design and many more fields.
View article: Mountaineering Strategy to Excited States: Highly Accurate Oscillator Strengths and Dipole Moments of Small Molecules
Mountaineering Strategy to Excited States: Highly Accurate Oscillator Strengths and Dipole Moments of Small Molecules Open
This work presents a series of highly accurate excited-state properties obtained using high-order coupled-cluster (CC) calculations performed with a series of diffuse containing basis sets, and extensive comparisons with experimental value…
View article: A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks
A Mountaineering Strategy to Excited States: Highly Accurate Reference Energies and Benchmarks Open
Striving to define very accurate vertical transition energies, we perform both high-level coupled cluster (CC) calculations (up to CCSDTQP) and selected configuration interaction (sCI) calculations (up to several millions of determinants) …