Nonadiabatic mixed quantum–classical (NA-MQC) dynamics methods form a class of
computational theoretical approaches in quantum chemistry tailored to investigate the time …

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 …

Newton-X is an open-source computational platform to perform nonadiabatic molecular
dynamics based on surface hop** and spectrum simulations using the nuclear ensemble …

An active environment is any atomic or molecular system changing a chromophore's
nonadiabatic dynamics compared to the isolated molecule. The action of the environment on …

Carbon dots (CDs) are a fascinating class of nanomaterials with a straightforward design by
means of an organic chemistry toolbox and an unsurmountable potential in the field of …

Tuning the energies of molecular excited states is a central research theme in modern
chemistry with high relevance for optoelectronic applications and chemical synthesis …

This Perspective describes current computational efforts in the field of simulating
photodynamics of transition metal complexes. We present the typical workflows and feature …

In this work, we report a new methodology for nonadiabatic molecular dynamics calculations
within the extended tight-binding (xTB) framework. We demonstrate the applicability of the …

This review focuses on recent developments in the field of nonadiabatic molecular dynamics
(NA-MD), with particular attention given to condensed-matter systems. NA-MD simulations …

The chromophores of rhodopsins (Rh) and light-harvesting (LH) complexes still represent a
major challenge for a quantum chemical description due to their size and complex electronic …