| The role of bulky substituents in Brookhart-type Ni (II) diimine catalyzed olefin polymerization: a combined density functional theory and molecular mechanics study L Deng, TK Woo, L Cavallo, PM Margl, T Ziegler Journal of the American Chemical Society 119 (26), 6177-6186, 1997 | 440 | 1997 |
| A density functional study of nickel (II) diimide catalyzed polymerization of ethylene L Deng, P Margl, T Ziegler Journal of the American Chemical Society 119 (5), 1094-1100, 1997 | 252 | 1997 |
| Renewable monomer feedstocks via olefin metathesis: Fundamental mechanistic studies of methyl oleate ethenolysis with the first-generation grubbs catalyst KA Burdett, LD Harris, P Margl, BR Maughon, T Mokhtar-Zadeh, ... Organometallics 23 (9), 2027-2047, 2004 | 247 | 2004 |
| Mechanistic Aspects of Ethylene Polymerization by Iron (II)− Bisimine Pyridine Catalysts: A Combined Density Functional Theory and Molecular Mechanics Study L Deng, P Margl, T Ziegler Journal of the American Chemical Society 121 (27), 6479-6487, 1999 | 190 | 1999 |
| Combined Static and Dynamic Density Functional Study of the Ti (IV) Constrained Geometry Catalyst (CpSiH2NH) TiR+. 1. Resting States and Chain Propagation TK Woo, PM Margl, JCW Lohrenz, PE Blöchl, T Ziegler Journal of the American Chemical Society 118 (51), 13021-13030, 1996 | 183 | 1996 |
| A Unified View of Ethylene Polymerization by d0 and d0f n Transition Metals. 3. Termination of the Growing Polymer Chain P Margl, L Deng, T Ziegler Journal of the American Chemical Society 121 (1), 154-162, 1999 | 177 | 1999 |
| A Unified View of Ethylene Polymerization by d0 and d0f n Transition Metals. 1. Precursor Compounds and Olefin Uptake Energetics P Margl, L Deng, T Ziegler Organometallics 17 (5), 933-946, 1998 | 168 | 1998 |
| A Dynamical Density Functional Study on the Reaction of Ethylene with Cp2Zr(C2H5)+ P Margl, JCW Lohrenz, T Ziegler, PE Blöchl Journal of the American Chemical Society 118 (18), 4434-4441, 1996 | 163 | 1996 |
| Static and ab initio molecular dynamics study of the titanium (IV)-constrained geometry catalyst (CpSiH2NH) Ti-R+. 2. Chain termination and long chain branching TK Woo, PM Margl, T Ziegler, PE Blöchl Organometallics 16 (15), 3454-3468, 1997 | 159 | 1997 |
| A Unified View of Ethylene Polymerization by d0 and d0f n Transition Metals. Part 2: Chain Propagation P Margl, L Deng, T Ziegler Journal of the American Chemical Society 120 (22), 5517-5525, 1998 | 156 | 1998 |
| A combined Car− Parrinello QM/MM implementation for ab initio molecular dynamics simulations of extended systems: application to transition metal catalysis TK Woo, PM Margl, PE Blöchl, T Ziegler The Journal of Physical Chemistry B 101 (40), 7877-7880, 1997 | 154 | 1997 |
| A nonlocal density functional study of the Pd (II)-assisted copolymerization of ethylene and CO P Margl, T Ziegler Journal of the American Chemical Society 118 (31), 7337-7344, 1996 | 130 | 1996 |
| A density functional embedded cluster study of proposed active sites in heterogeneous Ziegler− Natta catalysts M Seth, PM Margl, T Ziegler Macromolecules 35 (20), 7815-7829, 2002 | 120 | 2002 |
| Solvation of Cu2+ in Water and Ammonia. Insight from Static and Dynamical Density Functional Theory A Berces, T Nukada, P Margl, T Ziegler The Journal of Physical Chemistry A 103 (48), 9693-9701, 1999 | 102 | 1999 |
| Cobalt (II) imino pyridine assisted ethylene polymerization: a quantum-mechanical/molecular-mechanical density functional theory investigation P Margl, L Deng, T Ziegler Organometallics 18 (26), 5701-5708, 1999 | 90 | 1999 |
| Palladium (II)-assisted copolymerization of ethylene and CO: influence of the chain end on the regularity of the polymer P Margl, T Ziegler Organometallics 15 (26), 5519-5523, 1996 | 90 | 1996 |
| Towards more realistic computational modeling of homogenous catalysis by density functional theory: combined QM/MM and ab initio molecular dynamics TK Woo, PM Margl, L Deng, L Cavallo, T Ziegler Catalysis Today 50 (3-4), 479-500, 1999 | 88 | 1999 |
| Reaction of methane with Rh (PH3) 2Cl: A dynamical density functional study P Margl, T Ziegler, PE Bloechl Journal of the American Chemical Society 117 (50), 12625-12634, 1995 | 88 | 1995 |
| Computer design of living olefin polymerization catalysts: a combined density functional theory and molecular mechanics study L Deng, T Ziegler, TK Woo, P Margl, L Fan Organometallics 17 (15), 3240-3253, 1998 | 82 | 1998 |
| Potential catalyst deactivation reaction in homogeneous Ziegler− Natta polymerization of olefins: formation of an allyl intermediate PM Margl, TK Woo, T Ziegler Organometallics 17 (23), 4997-5002, 1998 | 68 | 1998 |
Tom WooDepartment of Chemistry and Biomolecular Sciences, University of OttawaAdresse e-mail validée de uottawa.ca
