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 …

Structural rearrangements within single molecules occur on ultrafast time scales. Many
aspects of molecular dynamics, such as the energy flow through excited states, have been …

The coherence and dephasing of vibrational motions of molecules constitute an integral part
of chemical dynamics, influence material properties and underpin schemes to control …

Abstract The Multiconfigurational Ehrenfest (MCE) method is a quantum dynamics technique
which allows treatment of a large number of quantum nuclear degrees of freedom. This …

A full-dimensional simulation of the photodissociation of 1, 3-cyclohexadiene in the manifold
of three electronic states was performed via nonadiabatic surface hopping dynamics using …

The photoinduced relaxation dynamics of nucleobases and their thionated analogs have
been investigated extensively over the past decades motivated by their crucial role in …

We investigate the role of Compton ionization in ultrafast non-resonant x-ray scattering using
a molecular model system, which includes the ionization continuum via an orthonormalized …

Simulations of nonresonant ultrafast x-ray scattering from a molecular wave packet in H 2
are used to examine and classify the components that contribute to the total scattering …

We publish three Roadmaps on photonic, electronic and atomic collision physics in order to
celebrate the 60th anniversary of the ICPEAC conference. In Roadmap I, we focus on the …

X-ray scattering cross sections are calculated using a range of increasingly correlated
methods: Hartree–Fock (HF), complete active space self-consistent field (CASSCF), Monte …