Upon ionization, water forms a highly acidic radical cation H2O+· that undergoes ultrafast
proton transfer (PT)—a pivotal step in water radiation chemistry, initiating the production of …

In this brief review, an overview about recent efforts to simulate the spectroscopic signatures
of chiral molecules is given with focus on real time propagation approaches to solve the time …

A velocity and symmetric gauge implementation for real-time time-dependent density
functional theory (RT-TDDFT) in the CP2K package using a Gaussian and plane wave …

We present coupled equations of motion for correlated electron–nuclear dynamics for real-
space and real-time propagation with a proper electron–nuclear correlation (ENC) from the …

In this work, we investigate the capability of using real-time time-dependent density
functional theory (RT-TDDFT) in conjunction with a complex absorbing potential (CAP) to …

Fluoronitrile C3F7CN is a promising candidate for the replacement of SF6 dielectric gas in
high-voltage insulation. We present a combined experimental and theoretical study on its …

The water radical cation H2O+ is an important intermediate in radiation chemistry and
radiobiology, and its role in radical reactions has recently attracted much attention. However …

Ab initio molecular dynamics simulations are used to investigate the fragmentation dynamics
following the double ionization of 2-deoxy-D-ribose (DR), a major component in the DNA …

The hemibond is a nonclassical covalent bond formed between a radical (cation) and a
closed shell molecule. The hemibond formation ability of water has attracted great interest …

Real-time time-dependent density functional theory (RT-TDDFT) is a powerful tool for
predicting excited-state dynamics. Herein, we combine the adaptively compressed …