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

One of the grand challenges in chemistry has been to directly observe atomic motions
during chemical processes. The depiction of the nuclear configurations in space-time to …

Conical intersections (CIs) dominate the pathways and outcomes of virtually all
photophysical and photochemical molecular processes. Despite extensive experimental and …

As a minimal model of the chromophore of rhodopsin proteins, the penta-2, 4-dieniminium
cation (PSB3) poses a challenging test system for the assessment of electronic-structure …

Over the past decades, an important number of methods have been developed to simulate
the nonadiabatic dynamics of molecules, that is, the dynamics of molecules beyond the Born …

Imaging changes in molecular geometries on their natural femtosecond timescale with sub-
Angström spatial precision is one of the critical challenges in the chemical sciences, as the …

We present a series of new implementations that we recently introduced in COBRAMM, the
open‐source academic software developed in our group. The goal of these implementations …

Density functional theory (DFT) is the workhorse of computational quantum chemistry. One
of its main limitations is that choosing the right functional is a non-trivial task left for human …

Nonadiabatic dynamics methods are an essential tool for investigating photochemical
processes. In the context of employing first-principles electronic structure techniques, such …

4-(N, N-Dimethylamino) benzonitrile (DMABN) is a well-known model compound for dual
fluorescence—in sufficiently polar solvents, it exhibits two distinct fluorescence emission …