PaperAdiabaticity in first-principles molecular dynamicsPeter E. Blöchl, M. ParrinelloPhysical Review B
PaperA combined Car-Parrinello QM/MM implementation for ab initio molecular dynamics simulations of extended systems: Application to transition metal catalysisTom K. Woo, Peter M. Margl, et al.Journal of Physical Chemistry B
PaperFirst-principles molecular dynamics study of small molecules in zeolitesKarlheinz Schwarz, Ernst Nusterer, et al.Catalysis Today
PaperHypothetical Carbon Modifications Derived from Zeolite FrameworksReinhard Nesper, Karlheinz Vogel, et al.Angewandte Chemie International Edition in English
