The Bethe–Salpeter equation in chemistry: relations with TD-DFT, applications and challenges
We review the many-body Green's function Bethe–Salpeter equation (BSE) formalism that is
rapidly gaining importance for the study of the optical properties of molecular organic …
rapidly gaining importance for the study of the optical properties of molecular organic …
Visualizing and characterizing excited states from time-dependent density functional theory
JM Herbert - Physical Chemistry Chemical Physics, 2024 - pubs.rsc.org
Time-dependent density functional theory (TD-DFT) is the most widely-used electronic
structure method for excited states, due to a favorable combination of low cost and semi …
structure method for excited states, due to a favorable combination of low cost and semi …
Revisiting the performance of time-dependent density functional theory for electronic excitations: Assessment of 43 popular and recently developed functionals from …
In this paper, the performance of more than 40 popular or recently developed density
functionals is assessed for the calculation of 463 vertical excitation energies against the …
functionals is assessed for the calculation of 463 vertical excitation energies against the …
Time-dependent long-range-corrected double-hybrid density functionals with spin-component and spin-opposite scaling: A comprehensive analysis of singlet–singlet …
Following the work on spin-component and spin-opposite scaled (SCS/SOS) global double
hybrids for singlet–singlet excitations by Schwabe and Goerigk [J. Chem. Theory Comput …
hybrids for singlet–singlet excitations by Schwabe and Goerigk [J. Chem. Theory Comput …
The Role of Excited States of LNiII/III(Aryl)(Halide) Complexes in Ni–Halide Bond Homolysis in the Arylation of Csp3–H Bonds
LNiII (Ar) X (L= bipyridine-type ligand; X= Br and Cl) complexes are fundamental
intermediates in photoredox-Ni catalysis for the activation of Csp3–H bonds in Csp3–Csp2 …
intermediates in photoredox-Ni catalysis for the activation of Csp3–H bonds in Csp3–Csp2 …
Toward an understanding of electronic excitation energies beyond the molecular orbital picture
P Kimber, F Plasser - Physical Chemistry Chemical Physics, 2020 - pubs.rsc.org
Tuning the energies of molecular excited states is a central research theme in modern
chemistry with high relevance for optoelectronic applications and chemical synthesis …
chemistry with high relevance for optoelectronic applications and chemical synthesis …
Assessing the Tamm–Dancoff approximation, singlet–singlet, and singlet–triplet excitations with the latest long-range corrected double-hybrid density functionals
We continue our work on the long-range corrected double-hybrid density functionals (LC-
DHDFs) ωB2PLYP and ωB2GP-PLYP that we developed in the context of time-dependent …
DHDFs) ωB2PLYP and ωB2GP-PLYP that we developed in the context of time-dependent …
Dynamic nature of excited states of donor–acceptor TADF materials for OLEDs: how theory can reveal structure–property relationships
Y Olivier, M Moral, L Muccioli… - Journal of Materials …, 2017 - pubs.rsc.org
Spin statistics greatly limits the efficiency of OLEDs, which might be largely improved upon
conversion of triplet into singlet-excited (and thus light-emitting) states via a Thermally …
conversion of triplet into singlet-excited (and thus light-emitting) states via a Thermally …
Formulation and Implementation of Frequency-Dependent Linear Response Properties with Relativistic Coupled Cluster Theory for GPU-accelerated Computer …
We present the development and implementation of relativistic coupled cluster linear
response theory (CC-LR), which allows the determination of molecular properties arising …
response theory (CC-LR), which allows the determination of molecular properties arising …
Reference CC3 Excitation Energies for Organic Chromophores: Benchmarking TD-DFT, BSE/GW, and Wave Function Methods
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 series of large organic chromogens ubiquitous in dye chemistry, such as anthraquinone …