Interface between Newton-X, DFTB+, and TheoDORE enables nonadiabatic dynamics at nanoscale.
Want to do dynamics? This is how much it’ll cost. (more…)
Methods based on nuclear ensembles allow to simulate steady and time-resolved photoelectron spectra with absolute intensities. (more…)
Excited state proton transfer in 7-azaindole in water takes place through the first solvation shell. (more…)
Benchmark of excited-state nonadiabatic dynamics simulations for adenine shows the limits of quantum chemical methods. (more…)