The simultaneous generation of an electron beam with high energy and high current density with a high-fill factor is challenging for a backward wave oscillator (BWO) and other linear-beam devices. To ...

We present an orbital-resolved extension of the Hubbard U correction to density-functional theory (DFT). Compared to the conventional shell-averaged approach, the prediction of energetic, electronic ...

The influence of electrostatic interactions on the free energy of proton coupled electron transfer in biomimetic oxomanganese complexes inspired by the oxygen-evolving complex (OEC) of photosystem II ...