Chemical graph theory models a molecule as a graph whose vertices represent atoms and whose edges represent chemical bonds, with the goal of extracting graph invariants that encode chemically ...

What comes to mind when you hear the words "bond graph?" Maybe it's James Bond trying to get out of a jam or get the attention of someone he'd like to bond with. There are similarities. Bond graphs ...

Accurate computation of the gas adsorption properties of MOFs is usually bottlenecked by the DFT calculations required to generate partial atomic charges. Therefore, large virtual screenings of MOFs ...