378 citations
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9 papers · 1 filter
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…
Intermixed Cation-Anion Aqueous Battery Based on an Extremely Fast and Long-Cycling Di-Block Bipyridinium-Naphthalene Diimide Oligomer
Sofia Perticarari, Tom Doizy, Patrick Soudan +6
Aqueous batteries, particularly those integrating organic active materials functioning in a neutral pH environment, stand out as highly promising contenders in the stationary elect…
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…
Understanding the Methyl-TROSY effect over a wide range of magnetic fields
Nicolas Bolik-Coulon, Samuel F. Cousin, Pavel Kadeřávek +2
The use of relaxation interference in the methyl Transverse Relaxation-Optimized SpectroscopY (TROSY) experiment has opened new avenues for the study of large proteins and protein…
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…