378 citations · 2.7k across the 29 of their papers we have counts for
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Is ADC(3) as Accurate as CC3 for Valence and Rydberg Transition Energies?
Pierre-François Loos, Denis Jacquemin
The search for new \emph{ab initio} models rapidly delivering accurate excited state energies and properties is one of the most active research lines of theoretical chemistry. Alon…
Influence of Pseudopotentials on Excitation Energies From Selected Configuration Interaction and Diffusion Monte Carlo
Anthony Scemama, Michel Caffarel, Anouar Benali +2
Due to their diverse nature, the faithful description of excited states within electronic structure theory methods remains one of the grand challenges of modern theoretical chemist…
Evaluating 0-0 Energies with Theoretical Tools: a Short Review
Pierre-François Loos, Denis Jacquemin
For a given electronic excited state, the 0-0 energy ( or ) is the simplest property allowing straightforward and physically-sound comparisons between theory and (accu…
General Approach To Compute Phosphorescent OLED Efficiency
Xu Zhang, Denis Jacquemin, Qian Peng +2
Phosphorescent organic light-emitting diodes (PhOLEDs) are widely used in the display industry. In PhOLEDs, cyclometalated Ir(III) complexes are the most widespread triplet emitter…
Thermal equilibration between excited states or solvent effects: unveiling the origins of anomalous emissions in heteroleptic Ru(II) complexes
Denis Jacquemin, Daniel Escudero
In this manuscript we present a computational study on the photoluminescence properties of several heteroleptic [Ru(H)(CO)(N^N)(tpp)2]+ complexes (tpp = triphenylphosphine). A spec…
Modelling the photochrome-TiO2 interface with Bethe-Salpeter and TD-DFT methods
Daniel Escudero, Ivan Duchemin, Xavier Blase +1
Hybrid organic/inorganic-semiconductor systems have important applications in both molecular electronics and in photo-responsive materials. The characterization of the interface an…