Publication | Closed Access

Performance of the `parameter free' PBE0 functional for the modeling of molecular properties of heavy metals

Materials ScienceChemical ThermodynamicsEngineeringChemical AnalysisPhysicochemical AnalysisNatural SciencesPbe0 FunctionalMaterial SimulationPhysical ChemistryHeavy MetalsComputational ChemistryQuantum ChemistryChemistryMolecular ModelingMolecular PropertiesAb-initio Method