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 …

Dendrimers (from the Greek dendros→ tree; meros→ part) are macromolecules with well-
defined three-dimensional and tree-like structures. Remarkably, this hyperbranched …

Accurate prediction of charge carrier relaxation rates is essential to design molecules and
materials with the desired photochemical properties for applications like photocatalysis and …

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 …

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 …

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 …

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 …

Nonradiative relaxation of excited molecules is central to many crucial issues in
photochemistry. Condensed phases are typical contexts in which such problems are …

Nonadiabatic excited state molecular dynamics underpin many photophysical and
photochemical phenomena, such as exciton dynamics, and charge separation and …

Nonadiabatic dynamics around conical intersections between ground and excited states are
crucial to understand excited-state phenomena in complex chemical systems. With this …