Towards solvation simulations with a combined ab initio molecular dynamics and molecular mechanics approach
- T.K. Woo
- P.E. Blöchl
- et al.
- 2000
- Journal of Molecular Structure: THEOCHEM
Publications
4 results for Tom K. Woo
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
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
Combined 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