PaperToward an alkene hydroamination catalyst: Static and dynamic ab initio DFT studiesHans Martin Senn, Peter E. Blöchl, et al.JACS
PaperImproved tetrahedron method for Brillouin-zone integrationsPeter E. Blöchl, O. Jepsen, et al.Physical 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