PaperFinite-temperature characterization of ferrocene from first-principles molecular dynamics simulationsPeter Margl, Karlheinz Schwarz, et al.The Journal of Chemical Physics
PaperCrystal orbital hamilton populations (COHP). Energy-resolved visualization of chemical bonding in solids based on density-functional calculationsRichard Dronskowski, Peter E. BlöchlJournal of Physical Chemistry
PaperStatic and ab initio molecular dynamics study of the titanium(IV)-constrained geometry catalyst (CpSiH2NH)Ti-R+. 2. Chain termination and long chain branchingTom K. Woo, Peter M. Margl, et al.Organometallics
PaperA study of the Xαβ-exchange approximation on atoms for use in molecular and solid-state calculationsKarlheinz SchwarzChemical Physics
