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 …
Advances in density-functional calculations for materials modeling
During the past two decades, density-functional (DF) theory has evolved from niche
applications for simple solid-state materials to become a workhorse method for studying a …
applications for simple solid-state materials to become a workhorse method for studying a …
Killer phonon caught: Femtosecond stimulated Raman spectroscopy identifies phonon-induced control of photophysics in rubrene derivatives
Molecular reaction coordinates are defined by the interplay of a number of orthogonal
nuclear coordinates and are inherently multidimensional for large molecules. Identifying …
nuclear coordinates and are inherently multidimensional for large molecules. Identifying …
GAtor: a first-principles genetic algorithm for molecular crystal structure prediction
F Curtis, X Li, T Rose… - Journal of chemical …, 2018 - ACS Publications
We present the implementation of GAtor, a massively parallel, first-principles genetic
algorithm (GA) for molecular crystal structure prediction. GAtor is written in Python and …
algorithm (GA) for molecular crystal structure prediction. GAtor is written in Python and …
Molecular stacking controlling coherent and incoherent singlet fission in polymorph rubrene single crystals: Special Issue: Emerging Investigators
Y Liu, X Yang, L Ye, H Ma, H Zhu - Aggregate, 2023 - Wiley Online Library
Singlet fission (SF) is an appealing process where one photoexcited singlet transforms to
two triplets, which can overcome thermalization energy loss and improve solar cell …
two triplets, which can overcome thermalization energy loss and improve solar cell …
Inverse design of tetracene polymorphs with enhanced singlet fission performance by property-based genetic algorithm optimization
The efficiency of solar cells may be improved by using singlet fission (SF), in which one
singlet exciton splits into two triplet excitons. SF occurs in molecular crystals. A molecule …
singlet exciton splits into two triplet excitons. SF occurs in molecular crystals. A molecule …
Finding predictive models for singlet fission by machine learning
Singlet fission (SF), the conversion of one singlet exciton into two triplet excitons, could
significantly enhance solar cell efficiency. Molecular crystals that undergo SF are scarce …
significantly enhance solar cell efficiency. Molecular crystals that undergo SF are scarce …
Impact of t-butyl substitution in a rubrene emitter for solid state NIR-to-visible photon upconversion
Solid state NIR-to-visible photon upconversion (UC) mediated by triplet–triplet annihilation
(TTA) is necessitated by numerous practical applications. Yet, efficient TTA-UC remains a …
(TTA) is necessitated by numerous practical applications. Yet, efficient TTA-UC remains a …
Singlet fission rate: Optimized packing of a molecular pair. Ethylene as a model
A Zaykov, P Felkel, EA Buchanan… - Journal of the …, 2019 - ACS Publications
A procedure is described for unbiased identification of all π-electron chromophore pair
geometry choices that locally maximize the rate of conversion of a singlet exciton into a …
geometry choices that locally maximize the rate of conversion of a singlet exciton into a …
Accurate description of charged excitations in molecular solids from embedded many-body perturbation theory
We present a novel hybrid quantum/classical approach to the calculation of charged
excitations in molecular solids based on the many-body Green's function GW formalism …
excitations in molecular solids based on the many-body Green's function GW formalism …