Molecular evolution is the area of evolutionary biology that studies evolutionary change at the level of the DNA sequence. It includes the study of rates of sequence change, relative importance of ...

Molecular modelling encompasses all theoretical methods and computational techniques used to mimic and study the structure and behaviour of molecules, ranging from small chemical systems to 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 ...