The structure of molecules, particularly the dynamic changes in structure, plays an essential
role in understanding physical and chemical phenomena. Time-resolved (TR) scattering …

Structural imaging of transient excited-state species is a key goal of molecular physics,
promising to unveil rich information about the dynamics underpinning photochemical …

Recent developments in X-ray free-electron lasers have enabled a novel site-selective
probe of coupled nuclear and electronic dynamics in photoexcited molecules, time-resolved …

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

Using the recently developed multistate map** approach to surface hop** (multistate
MASH) method combined with SA (3)-CASSCF (12, 12)/aug-cc-pVDZ electronic structure …

An inversion method for time-resolved data from ultrafast experiments is introduced, based
on forward-optimization in a trajectory basis. The method is applied to experimental data …

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 …

Disulfide bonds are ubiquitous molecular motifs that influence the tertiary structure and
biological functions of many proteins. Yet, it is well known that the disulfide bond is …

X-ray and electron scattering from free gas-phase molecules is examined using the
independent atom model (IAM) and ab initio electronic structure calculations. The IAM …

Nonadiabatic transitions at conical intersections and avoided crossings play a pivotal role in
sha** the outcomes of photochemical reactions. Using the photodissociation of LiF as a …