T.K. Woo, L. Cavallo and T. Ziegler, Implementation of the IMOMM methodology for performing combined QM/MM molecular dynamics simulations and frequency calculations. Theoretical Chemistry Accounts 100, 307 (1998)
L. Cavallo, T.K. Woo and T. Ziegler, A Combined QM/MM Study of Ligand Substitution Enthalpies in the L2Fe(CO3), RuCpL2Cl and RuCp*L2Cl Systems. Canadian Journal of Chemistry 76, 1457 (1998)
L. Deng, T.K. Woo, L. Cavallo, P.M. Margl and T. Ziegler, The Role of Bulky Substituents in Brookhart-type Ni(II) Diimine Polymerization Catalysts: A Combined Molecular Mechanics and Density Functional Study. Journal of the American Chemical Society 119, 6177 (1997)
L. Deng, T. Ziegler, T.K. Woo, P.M. Margl and L. Fan, Computer Design of Living Olefin Polymerization Catalyst: A combined Density Functional Theory and Molecular Mechanics Study on Polymerization of Ethylene by Chelating Diamide Complexes of Titanium, Zirconium and Hafnium. Organometallics 17, 3240 (1998)
P.M. Margl, T.K. Woo and T. Ziegler, Potential Catalyst Deactivation Reaction in Homogeneous Ziegler-Natta Polymerization of Olefins: Formation of an Allyl Intermediate. Organometallics 17, 4997 (1998)
T.K. Woo and T. Ziegler, The influence of electronic and steric factors on chain branching in ethylene polymerization by Brookhart-type Ni(II) diimine catalysts: a combined density functional theory and molecular mechanics study. Journal of Organometallic Chemistry 591, 204 (1999)
T.K. Woo, P.E. Blöchl and T. Ziegler, Monomer Capture in Brookhart's Ni(II) Diimine Olefin Polymerization Catalyst: Static and Dynamic Quantum Mechanics/Molecular Mechanics Study. Journal of Physical Chemistry A 104, 121 (2000)
P. Margl, L. Deng and T. Ziegler, Cobalt(II) Imino Pyridine Assisted Ethylene Polymerization: A Quantum-Mechanical/Molecular-Mechanical Density Functional Theory Investigation. Organometallics 18, 5701 (1999)
L. Deng, P. Margl and T. Ziegler, Mechanistic Aspects of Ethylene Polymerization by Iron(II)-Bisimine Pyridine Catalysts: A Combined Density Functional Theory and Molecular Mechanics Study. Journal of the American Chemical Society 121, 6479 (1999)
G. Moscardi, F. Piemontesi and L. Resconi, Propene Polymerization with the Isospecific, Highly Regiospecific rac-Me2C(3-t-Bu-1-Ind)2ZrCl2/MAO Catalyst. 1. Influence of Hydrogen on Initiation and Propagation: Experimental Detection and Theoretical Investigation of 2,1 Propene Insertion into the Zr-H Bond. Organometallics 18, 5264 (1999)
G. Guerra, P. Longo, P. Corradini and L. Cavallo, (E)-(Z) Selectivity in 2-Butene Copolymerization by Group 4 Metallocenes. A Combined Density Functional Theory and Molecular Mechanics Study. Journal of the American Chemical Society 121, 8651 (1999)
G. Milano, G. Guerra, C. Pellecchia and L. Cavallo, Mechanism of Unlink Stereoselectivity in 1-Alkene Primary Insertions: Syndiospecific Propene Polymerization by Brookhart-Type Nickel(II0 Catalysts. Organometallics 19; 1343 (2000)
