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

A new algorithm for the computation of the overlap between many-electron wave functions is
described. This algorithm allows for the extensive use of recurring intermediates and thus …

Tetraphenylethylene is a prototypical example of a molecule displaying aggregation-
induced emission. Despite many studies on the optical properties of TPE and its derivatives …

The 24 normal and 24 local vibrational modes of the formic acid dimer formed by two trans
formic acid monomers to a ring (TT1) are analysed utilising preferentially experimental …

We investigate the intermolecular nonradiative charge transfer process in a double
hydrogen-bonded formic acid (FA) dimer, initiated by electron-collision induced double …

Amyloid fibrils have been shown to have peculiar optical properties since they can exhibit
fluorescence in the absence of aromatic residues. In a recent study, we have shown that …

Despite many studies, the mechanisms of nonradiative relaxation of uracil in the gas phase
and in aqueous solution are still not fully resolved. Here we combine theoretical UV …

Hydrogen bonds are ubiquitous in nature and of fundamental importance to the chemical
and physical properties of molecular systems in the condensed phase. Nevertheless, our …

The ultrafast proton transfer dynamics of homogeneous formic acid clusters (FA) n, n< 10,
are investigated with femtosecond time-resolved mass spectrometry. We monitor the proton …

The excitation wavelength dependent photodynamics of pyrrole are investigated by
nonadiabatic trajectory-surface-hop** dynamics simulations based on time dependent …