Water may seem like a known quantity. There are, however, still aspects of water that remain unknown to scientists. Pure water, that is water without any additional trace material, still has complex properties that are yet to be fully understood by scientists. To unlock these properties, scientists use density functional theory (DFT), a framework of electronic structure, to study the forces and interaction between water molecules. Pacific Northwest National Laboratory (PNNL) scientists led by Mirza Galib, Gregory K. Schenter and Christopher J. Mundy tested an adjusted DFT simulation protocol to prove that it can be extended to simulate more complex water properties. The tests proved successful in simulating baseline water measurements.