Quantum chemistry Review TDDFT: from the fundamentals to nonadiabatic dynamicsBook chapter delivers a “best-practice” guide on TDDFT. (more…) By Mario Barbatti, 4 years ago
Organic photodevices Theory Untangles Fascinating Properties of Spiro-CompoundsTheory helps to rationalize complex photophysical phenomena in spiro-bridged heterotriangulenes. By Pavlo O. Dral [1] (more…) By Mario Barbatti, 5 years ago
Review Surface Hopping with DFT Excited StatesWhen and how to do surface hopping with DFT. By Mario Barbatti, 10 yearsFebruary 11, 2015 ago
Photobiology Benchmark of Dynamics Simulations: AdenineBenchmark of excited-state nonadiabatic dynamics simulations for adenine shows the limits of quantum chemical methods. (more…) By Mario Barbatti, 11 yearsMarch 14, 2014 ago
