Electronically excited states of molecules are at the heart of photochemistry, photophysics,
as well as photobiology and also play a role in material science. Their theoretical description …

Since the discovery of electron-wave duality, electron scattering instrumentation has
developed into a powerful array of techniques for revealing the atomic structure of matter …

The double photoionization of a molecule by one photon ejects two electrons and typically
creates an unstable dication. Observing the subsequent fragmentation products in …

The all-atomic full-dimensional-level simulations of nonadiabatic molecular dynamics
(NAMD) in large realistic systems has received high research interest in recent years …

Real-time imaging of transient structure of the electronic excited state is fundamentally
critical to understand and control ultrafast molecular dynamics. The ejection of electrons …

Resolving the structural dynamics of the initial steps of chemical reactions is challenging.
We report the femtosecond time-resolved wide-angle x-ray scattering of the …

Understanding the process of chemical reactions has always been a relentless pursuit for
chemists. The development of femtosecond pump-probe techniques since the 1980s has …

Conjugated diene molecules are highly reactive upon photoexcitation and can relax through
multiple reaction channels that depend on the position of the double bonds and the degree …

We assess the performance of different protocols for simulating excited-state x-ray
absorption spectra. We consider three different protocols based on equation-of-motion …

Quantum dynamics simulations are becoming a standard tool for simulating photo-excited
molecular systems involving a manifold of coupled states, known as non-adiabatic …