Dynamics reveals how to design chemical substitutions to control proton transfer efficiency.
PySOC, a new program for fast and flexible computation of spin-orbit couplings.
A new approach based on dynamics simulations is proposed to boost the efficiency of organic photovoltaics. (more…)
Wigner distribution or ground-state trajectories, what is the best way to sample initial conditions for excited-state dynamics? (more…)
Excited-state proton transfer may give rise to new diagnostic tools to follow the clinical evolution of cancer patients. (more…)
Topographical analysis of the dimer’s excited state shows that internal conversion after first proton transfer blocks the stepwise process. (more…)
Using computational simulations of 2-aminopurine-water clusters, we show why a single water may turn the fluorescence of this molecule on. (more…)