Advances in FEL technologies have contributed remarkably to various scientific fields over
the past decade, and ultrafast molecular dynamics is no exception. The ability to probe …

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 …

X-ray diffraction experiments contain much more information than the information usually
exploited for structure determination. In quantum crystallography, quantum mechanical …

When a molecule interacts with light, its electrons can absorb energy from the
electromagnetic field by rapidly rearranging their positions. This constitutes the first step of …

We create an approach to efficiently calculate two-electron reduced density matrices (2-
RDMs) using selected configuration interaction wavefunctions. This is demonstrated using …

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 …

Resolving gas phase molecular motions with simultaneous spatial and temporal resolution
is rapidly coming within the reach of x-ray Free Electron Lasers (XFELs) and Mega-electron …

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 …

Quantum coherences in electronic motions play a critical role in determining the pathways
and outcomes of virtually all photophysical and photochemical molecular processes …