Modern theoretical approaches to modeling the excited-state intramolecular proton transfer: An overview
J Jankowska, AL Sobolewski - Molecules, 2021 - mdpi.com
The excited-state intramolecular proton transfer (ESIPT) phenomenon is nowadays widely
acknowledged to play a crucial role in many photobiological and photochemical processes …
acknowledged to play a crucial role in many photobiological and photochemical processes …
Disequilibrating azobenzenes by visible-light sensitization under confinement
Photoisomerization of azobenzenes from their stable E isomer to the metastable Z state is
the basis of numerous applications of these molecules. However, this reaction typically …
the basis of numerous applications of these molecules. However, this reaction typically …
A mountaineering strategy to excited states: Highly accurate energies and benchmarks for medium sized molecules
PF Loos, F Lipparini, M Boggio-Pasqua… - Journal of Chemical …, 2020 - ACS Publications
Following our previous work focusing on compounds containing up to 3 non-hydrogen
atoms [J. Chem. Theory Comput. 2018, 14, 4360–4379], we present here highly accurate …
atoms [J. Chem. Theory Comput. 2018, 14, 4360–4379], we present here highly accurate …
Mountaineering strategy to excited states: Highly accurate energies and benchmarks for exotic molecules and radicals
Aiming at completing the sets of FCI-quality transition energies that we recently developed
(J. Chem. Theory Comput. 2018, 14, 4360–4379, ibid. 2019, 15, 1939–1956, and ibid. 2020 …
(J. Chem. Theory Comput. 2018, 14, 4360–4379, ibid. 2019, 15, 1939–1956, and ibid. 2020 …
Three states involving vibronic resonance is a key to enhancing reverse intersystem crossing dynamics of an organoboron-based ultrapure blue emitter
The recently developed narrow-band blue-emitting organoboron chromophores based on
the multiple-resonance (MR) effect have now become one of the most important components …
the multiple-resonance (MR) effect have now become one of the most important components …
Mountaineering strategy to excited states: highly accurate oscillator strengths and dipole moments of small molecules
A Chrayteh, A Blondel, PF Loos… - Journal of Chemical …, 2020 - ACS Publications
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 …
order coupled-cluster (CC) calculations performed with a series of diffuse containing basis …
A mountaineering strategy to excited states: Highly accurate energies and benchmarks for bicyclic systems
PF Loos, D Jacquemin - The Journal of Physical Chemistry A, 2021 - ACS Publications
Pursuing our efforts to define highly accurate estimates of the relative energies of excited
states in organic molecules, we investigate, with coupled-cluster methods including iterative …
states in organic molecules, we investigate, with coupled-cluster methods including iterative …
Accurate prediction of vertical ionization potentials and electron affinities from spin-component scaled CC2 and ADC (2) models
The CC2 and ADC (2) wave function models and their spin-component scaled modifications
are adopted for predicting vertical ionization potentials (VIPs) and electron affinities (VEAs) …
are adopted for predicting vertical ionization potentials (VIPs) and electron affinities (VEAs) …
Caveat when using ADC (2) for studying the photochemistry of carbonyl-containing molecules
Several electronic-structure methods are available to study the photochemistry and
photophysics of organic molecules. Among them, ADC (2) stands as a sweet spot between …
photophysics of organic molecules. Among them, ADC (2) stands as a sweet spot between …
Simulation of UV absorption spectra and relaxation dynamics of uracil and uracil–water clusters
Despite many studies, the mechanisms of nonradiative relaxation of uracil in the gas phase
and in aqueous solution are still not fully resolved. Here we combine theoretical UV …
and in aqueous solution are still not fully resolved. Here we combine theoretical UV …