Following the Nonadiabatic Ultrafast Dynamics of Uracil via Simulated X-ray Absorption Spectra.

The nucleobase uracil exhibits high photostability due to ultrafast relaxation processes mediated by conical intersections (CoIns), where the interplay between nuclear and electron dynamics becomes crucial. In our previous study, we observed seemingly long-lived traces of electronic coherence for the relaxation process through the / CoIn by applying our ansatz for coupled nuclear and electron dynamics in molecules (NEMol). In this work, we theoretically investigate how time-dependent transient X-ray absorption spectroscopy can be used to observe this ultrafast dynamics.

Ultrafast strong-field dissociation of vinyl bromide: An attosecond transient absorption spectroscopy and non-adiabatic molecular dynamics study.

Attosecond extreme ultraviolet (XUV) and soft x-ray sources provide powerful new tools for studying ultrafast molecular dynamics with atomic, state, and charge specificity. In this report, we employ attosecond transient absorption spectroscopy (ATAS) to follow strong-field-initiated dynamics in vinyl bromide. Probing the Br M edge allows one to assess the competing processes in neutral and ionized molecular species.

Complete Mechanism of Hemithioindigo Motor Rotation.

Hemithioindigo-based molecular motors are powered by nondamaging visible light and provide very fast directional rotations at ambient conditions. Their ground state energy profile has been probed in detail, but the crucial excited state processes are completely unknown so far. In addition, very fast processes in the ground state are also still elusive to date and thus knowledge of the whole operational mechanism remains to a large extent in the dark.

Ultrafast Reactive Quantum Dynamics Coupled to Classical Solvent Dynamics Using an Ehrenfest Approach.

The inclusion of solvent effects in the theoretical analysis of molecular processes becomes increasingly important. Currently, it is not feasible to directly include the solvent on the quantum level. We use an Ehrenfest approach to study the coupled time evolution of quantum dynamically treated solutes and classical solvents system.