Sherrill, C. DavidManolopoulos, David E.Martinez, Todd J.Ceriotti, MicheleMichaelides, Angelos2021-09-112021-09-112021-09-112021-07-0710.1063/5.0059886https://infoscience.epfl.ch/handle/20.500.14299/181341WOS:000692094300001Chemistry, PhysicalPhysics, Atomic, Molecular & ChemicalChemistryPhysicstext::journal::journal article::research article