Interface between Newton-X, DFTB+, and TheoDORE enables nonadiabatic dynamics at nanoscale.
Want to do dynamics? This is how much it’ll cost. (more…)
Dynamics reveals how to design chemical substitutions to control proton transfer efficiency.
A new approach based on dynamics simulations is proposed to boost the efficiency of organic photovoltaics. (more…)
HCFC-132b is an important industrial compound with strong environmental impact. Nonadiabatic dynamics explains how UV induces its photo-decomposition in the sub-picosecond scale. (more…)
Wigner distribution or ground-state trajectories, what is the best way to sample initial conditions for excited-state dynamics? (more…)
Ultrafast dynamics simulations show how excitons localize in an organic polymer. (more…)