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 …

Chromophoric dendrimer-based materials: an overview of holistic-integrated molecular systems for fluorescence resonance energy transfer (FRET) phenomenon

S Bonardd, D Diaz Diaz, A Leiva, C Saldías - Polymers, 2021 - mdpi.com
Dendrimers (from the Greek dendros→ tree; meros→ part) are macromolecules with well-
defined three-dimensional and tree-like structures. Remarkably, this hyperbranched …

Convergence of Time-Derivative Nonadiabatic Couplings in Plane-Wave DFT Calculations

AD Dillon, RLM Gieseking - The Journal of Physical Chemistry A, 2023 - ACS Publications
Accurate prediction of charge carrier relaxation rates is essential to design molecules and
materials with the desired photochemical properties for applications like photocatalysis and …

Nonadiabatic Exciton Dynamics and Energy Gradients in the Framework of FMO-LC-TDDFTB

R Einsele, R Mitrić - Journal of Chemical Theory and Computation, 2024 - ACS Publications
We introduce a novel methodology for simulating the excited-state dynamics of extensive
molecular aggregates in the framework of the long-range corrected time-dependent density …

Excimer formation dynamics in the isolated tetracene dimer

J Hoche, M Flock, X Miao, LN Philipp, M Wenzel… - Chemical …, 2021 - pubs.rsc.org
The understanding of excimer formation and its interplay with the singlet-correlated triplet
pair state 1 (TT) is of high significance for the development of efficient organic electronics …

Electronic effects in the dissociative ionisation of pyrene clusters

GA Garcia, L Dontot, M Rapacioli… - Physical Chemistry …, 2023 - pubs.rsc.org
We present a combined experimental and theoretical study on the dissociative ionisation of
clusters of pyrene. We measured the experimental appearance energies in the photon …

Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers

D CA Valente, MT Do Casal, M Barbatti… - The Journal of …, 2021 - pubs.aip.org
Extended quantum chemical calculations were performed for the tetracene dimer to provide
benchmark results, analyze the excimer survival process, and explore the possibility of using …

Trajectory surface hopping approach to condensed-phase nonradiative relaxation dynamics using divide-and-conquer spin-flip time-dependent density-functional …

H Uratani, T Yoshikawa, H Nakai - Journal of chemical theory and …, 2021 - ACS Publications
Nonradiative relaxation of excited molecules is central to many crucial issues in
photochemistry. Condensed phases are typical contexts in which such problems are …

Nonadiabatic molecular dynamics simulations based on time-dependent density functional tight-binding method

X Wu, S Wen, H Song, T Frauenheim… - The Journal of …, 2022 - pubs.aip.org
Nonadiabatic excited state molecular dynamics underpin many photophysical and
photochemical phenomena, such as exciton dynamics, and charge separation and …

Fast nonadiabatic molecular dynamics via spin-flip time-dependent density-functional tight-binding approach: Application to nonradiative relaxation of …

H Uratani, T Morioka, T Yoshikawa… - Journal of chemical …, 2020 - ACS Publications
Nonadiabatic dynamics around conical intersections between ground and excited states are
crucial to understand excited-state phenomena in complex chemical systems. With this …