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…)![Experimental and theoretical predictions of the ground state population of adenine 1 ps after the photoexcitation.[79]](https://moldyn.files.wordpress.com/2014/03/adenine-benchmark.jpg)
Benchmark of excited-state nonadiabatic dynamics simulations for adenine shows the limits of quantum chemical methods. (more…)