That methyl groups attached to carbon atoms are electron donors must not be generally assumed. In boron clusters, Me groups on boron are electron withdrawing. At the B3LYP/6-31G* level of theory, i ...

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 ...

It is shown that compressive mechanical stress considerably enhances the impact ionization rate and the generation of secondary electron-hole pairs. These can be trapped in the gate oxide and cause a ...