We present the extension of the Sum of Interactions Between Fragments Ab initio Computed (SIBFA) many-body polarizable force field to condensed-phase molecular dynamics (MD) simulations. The ...

The lighting impulse breakdown performance of natural ester (NE) is lower than that of the traditional mineral oil, which is a key point that needs to be considered in high-voltage level and large ...

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 ...