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

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 …

The photoinduced ring-opening reaction of 1, 3-cyclohexadiene to produce 1, 3, 5-
hexatriene is a classic electrocyclic reaction and is also a prototype for many reactions of …

The structural dynamics of photoexcited gas-phase carbon disulfide (CS2) molecules are
investigated using ultrafast electron diffraction. The dynamics were triggered by excitation of …

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

The photoinduced ring-opening reaction of 1, 3-cyclohexadiene (CHD) to produce 1, 3, 5-
hexatriene (HT) plays an essential role in the photobiological synthesis of vitamin D3 in the …

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 …

Recent advances in our knowledge of heavy Rydberg and ion-pair states are critically
reviewed, with emphasis placed on the close kinship between the two. Heavy Rydberg …