| 1 |
Ab initio molecular dynamics with a continuum solvation model
Senn HM, Margl PM, Schmid R, Ziegler T, Blochl PE
Journal of Chemical Physics, 118(3), 1089, 2003 |
| 2 |
A density functional embedded cluster study of proposed active sites in heterogeneous Ziegler-Natta catalysts
Seth M, Margl PM, Ziegler T
Macromolecules, 35(20), 7815, 2002 |
| 3 |
Towards more realistic computational modeling of homogenous catalysis by density functional theory: combined QM/MM and ab initio molecular dynamics
Woo TK, Margl PM, Deng L, Cavallo L, Ziegler T
Catalysis Today, 50(3-4), 479, 1999 |
| 4 |
Evidence for a stable Ti(IV) metallocene dihydrogen complex from ab initio molecular dynamics
Margl PM, Woo TK, Blochl PE, Ziegler T
Journal of the American Chemical Society, 120(9), 2174, 1998 |
| 5 |
A Combined Car-Parrinello Qm/mm Implementation for Ab-Initio Molecular-Dynamics Simulations of Extended Systems - Application to Transition-Metal Catalysis
Woo TK, Margl PM, Blochl PE, Ziegler T
Journal of Physical Chemistry B, 101(40), 7877, 1997 |
| 6 |
The Role of Bulky Substituents in Brookhart-Type Ni(II) Diimine Catalyzed Olefin Polymerization - A Combined Density-Functional Theory and Molecular Mechanics Study
Deng LQ, Woo TK, Cavallo L, Margl PM, Ziegler T
Journal of the American Chemical Society, 119(26), 6177, 1997 |
| 7 |
Combined Static and Dynamic Density-Functional Study of the Ti(IV) Constrained Geometry Catalyst (Cpsih(2)NH)Tir(+) .1. Resting States and Chain Propagation
Woo TK, Margl PM, Lohrenz JC, Blochl PE, Ziegler T
Journal of the American Chemical Society, 118(51), 13021, 1996 |
