A combined Car-Parrinello QM/MM implementation for ab initio molecular dynamics simulations of extended systems: Application to transition metal catalysis
- Tom K. Woo
- Peter M. Margl
- et al.
- 1997
- Journal of Physical Chemistry B
Paper
Publications
8 results for Peter M. Margl
Static and ab initio molecular dynamics study of the titanium(IV)-constrained geometry catalyst (CpSiH2NH)Ti-R+. 2. Chain termination and long chain branching
- Tom K. Woo
- Peter M. Margl
- et al.
- 1997
- Organometallics
PaperAb initio molecular dynamics calculations to study catalysis
- K. Schwarz
- E. Nusterer
- et al.
- 1997
- International Journal of Quantum Chemistry
PaperCombined static and dynamic density functional study of the Ti(IV) constrained geometry catalyst (CpSiH2NH)TiR+. 1. Resting states and chain propagation
- Tom K. Woo
- Peter M. Margl
- et al.
- 1996
- JACS
PaperReaction of Methane with Rh(PH3)2Cl: A Dynamical Density Functional Study
- Peter Margl
- Tom Ziegler
- et al.
- 1995
- JACS
PaperDynamics of beryllocene
- Peter Margl
- Karlheinz Schwarz
- et al.
- 1995
- The Journal of Chemical Physics
PaperFluxional Dynamics of Beryllocene
- Peter Margl
- Karlheinz Schwarz
- et al.
- 1994
- JACS
PaperFinite-temperature characterization of ferrocene from first-principles molecular dynamics simulations
- Peter Margl
- Karlheinz Schwarz
- et al.
- 1994
- The Journal of Chemical Physics
Paper