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

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 …

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 …

Hirshfeld atom refinement (HAR) is one of the most effective methods for obtaining accurate
structural parameters for hydrogen atoms from X-ray diffraction data. Unfortunately, it is also …

We introduce automatic clustering as a computationally efficient tool for classifying and
interpreting trajectories from simulations of photo-excited dynamics. Trajectories are treated …

Ultrafast X-ray scattering experiments are routinely analyzed in terms of the isotropic
scattering component. Here, we present an analytical method for calculating total isotropic …

Directly observing atomic motions in molecules during chemical dynamics has long
constituted one of the grand challenges in chemistry. 1 The emergence of X-ray free …

A fast quantum-mechanical approach, density-functional tight-binding combined with the
fragment molecular orbital method and periodic boundary conditions, is used to optimize …

Rapid advances in ultrafast experiments have contributed to the rise of trajectory‐based
methods for describing nonadiabatic dynamics of molecular systems. In the present Chapter …

A solvent screening model for the molecular electrostatic potential is developed for the
fragment molecular orbital method combined with the polarizable continuum model at the …