PaperA study of the Xαβ-exchange approximation on atoms for use in molecular and solid-state calculationsKarlheinz SchwarzChemical Physics
PaperFirst-principles molecular dynamics study of small molecules in zeolitesKarlheinz Schwarz, Ernst Nusterer, et al.Catalysis Today
PaperFinite-temperature characterization of ferrocene from first-principles molecular dynamics simulationsPeter Margl, Karlheinz Schwarz, et al.The Journal of Chemical Physics