Comparing the performance of density functionals in describing the adsorption of atoms and small molecules on Ni(111)
Florian Göltl, Ellen A. Murray, Sean A. Tacey, Srinivas Rangarajan, Manos Mavrikakis
Topics & Concepts
AdsorptionIsothermal microcalorimetryDensity functional theoryMoleculeThermodynamicsChemistryCrystal (programming language)Computational chemistryPhysical chemistryMaterials scienceChemical physicsPhysicsEnthalpyOrganic chemistryComputer scienceProgramming languageAdvanced Chemical Physics StudiesAdvanced Thermoelectric Materials and DevicesCatalytic Processes in Materials Science