| 1 |
Sampling phase space by a combined QM/MM ab initio Car-Parrinello molecular dynamics method with different (multiple) time steps in the quantum mechanical (QM) and molecular mechanical (MM) domains
Woo TK, Margl P, Blochl PE, Ziegler T
Journal of Physical Chemistry A, 106(7), 1173, 2002 |
| 2 |
Solvation of Cu2+ in water and ammonia insight from static and dynamical density functional theory
Berces A, Nukada T, Margl P, Ziegler T
Journal of Physical Chemistry A, 103(48), 9693, 1999 |
| 3 |
A unified view of ethylene polymerization by d(0) and d(0)f(n) transition metals. 3. Termination of the growing polymer chain
Margl P, Deng LQ, Ziegler T
Journal of the American Chemical Society, 121(1), 154, 1999 |
| 4 |
Mechanistic aspects of ethylene polymerization by iron(II)-bisimine pyridine catalysts: A combined density functional theory and molecular mechanics study
Deng LQ, Margl P, Ziegler T
Journal of the American Chemical Society, 121(27), 6479, 1999 |
| 5 |
A unified view of ethylene polymerization by d(0) and d(0)f(n) transition metals. Part 2: Chain propagation
Margl P, Deng LQ, Ziegler T
Journal of the American Chemical Society, 120(22), 5517, 1998 |
| 6 |
A Density-Functional Study of Nickel(II) Diimide Catalyzed Polymerization of Ethylene
Deng LQ, Margl P, Ziegler T
Journal of the American Chemical Society, 119(5), 1094, 1997 |
| 7 |
A Dynamical Density-Functional Study on the Reaction of Ethylene with CP(2)Zr(C2H5)(+)
Margl P, Lohrenz JC, Ziegler T, Blochl PE
Journal of the American Chemical Society, 118(18), 4434, 1996 |
| 8 |
Migratory Co Insertion and Aldehyde Formation in Carbonylation of Methane by the Rh(PH3)(2)Cl Catalyst - A Dynamical Density-Functional Study
Margl P, Ziegler T, Blochl PE
Journal of the American Chemical Society, 118(23), 5412, 1996 |
| 9 |
A Nonlocal Density-Functional Study of the Pd(II)-Assisted Copolymerization of Ethylene and Co
Margl P, Ziegler T
Journal of the American Chemical Society, 118(31), 7337, 1996 |
| 10 |
Dynamics of Beryllocene
Margl P, Schwarz K, Blochl PE
Journal of Chemical Physics, 103(2), 683, 1995 |
