PaperCombined static and dynamic density functional study of the Ti(IV) constrained geometry catalyst (CpSiH2NH)TiR+. 1. Resting states and chain propagationTom K. Woo, Peter M. Margl, et al.JACS
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
PaperElectronic structure of the Cu, Zn superoxide dismutase active site and its interactions with the substratePaolo Carloni, Peter E. Blöchl, et al.Journal of Physical Chemistry