Density-functional tight-binding: basic concepts and applications to molecules and clusters
F Spiegelman, N Tarrat, J Cuny, L Dontot… - … in physics: X, 2020 - Taylor & Francis
The scope of this article is to present an overview of the Density Functional based Tight
Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and …
Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and …
Bright Frenkel excitons in molecular crystals: a survey
We computed the optical properties of a large set of molecular crystals (∼ 2200 structures)
composed of molecules whose lowest excited states are strongly coupled and generate …
composed of molecules whose lowest excited states are strongly coupled and generate …
Excitons and excitonic materials
S Datta, X Marie - MRS Bulletin, 2024 - Springer
An exciton is a bound pair of negatively charged electron and positively charged hole
(electron vacancy within a solid), both of which are held together by their mutual Coulomb …
(electron vacancy within a solid), both of which are held together by their mutual Coulomb …
Addressing the Frenkel and charge transfer character of exciton states with a model Hamiltonian based on dimer calculations: Application to large aggregates of …
To understand the influence of interchromophoric arrangements on photo-induced
processes and optical properties of aggregates, it is fundamental to assess the contribution …
processes and optical properties of aggregates, it is fundamental to assess the contribution …
Density‐functional theory (DFT) and time‐dependent DFT study of the chemical and physical origins of key photoproperties of end‐group derivatives of a nonfullerene …
W Taouali, K Alimi, A Sindhoo Nangraj… - Journal of …, 2023 - Wiley Online Library
As emphasized in a recent review article (Chem. Rev. 2022, 122, 14180), organic solar cell
(OSC) photoconversion efficiency has been rapidly evolving with results increasingly …
(OSC) photoconversion efficiency has been rapidly evolving with results increasingly …
Strong exciton bandwidth reduction in pentacene as a function of temperature
The motion of excitons in organic semiconductors represents a key contribution to the
performance of organic solar cells. It is determined by intermolecular exciton coupling. In …
performance of organic solar cells. It is determined by intermolecular exciton coupling. In …
On the low-lying electronically excited states of azobenzene dimers: Transition density matrix analysis
E Titov - Molecules, 2021 - mdpi.com
Azobenzene-containing molecules may associate with each other in systems such as self-
assembled monolayers or micelles. The interaction between azobenzene units leads to a …
assembled monolayers or micelles. The interaction between azobenzene units leads to a …
Exploring the concept of dimerization-induced intersystem crossing: At the origins of spin–orbit coupling selection rules
Singlet–triplet interconversions (intersystem crossing, ISC) in organic molecules are at the
basis of many important processes in cutting-edge photonic applications (organic light …
basis of many important processes in cutting-edge photonic applications (organic light …
Threshold collision induced dissociation of pyrene cluster cations
S Zamith, JM l'Hermite, L Dontot, L Zheng… - The Journal of …, 2020 - pubs.aip.org
We report threshold collision induced dissociation experiments on cationic pyrene clusters,
for sizes n= 2–6. Fragmentation cross sections are recorded as a function of the collision …
for sizes n= 2–6. Fragmentation cross sections are recorded as a function of the collision …
Triplet dynamic nuclear polarization of nanocrystals dispersed in water at room temperature
K Nishimura, H Kouno, K Tateishi, T Uesaka… - Physical Chemistry …, 2019 - pubs.rsc.org
While dynamic nuclear polarization using photo-excited triplet electrons (triplet-DNP) can
improve the sensitivity of nuclear magnetic resonance at room temperature, it has not been …
improve the sensitivity of nuclear magnetic resonance at room temperature, it has not been …