Appendix A. List of Publications Using ADF QM/MM

Woo, T. K.; Cavallo, L.; Ziegler, T. "Implementation of the IMOMM Methodology for Performing Combined QM/MM Molecular Dynamics Simulations and Frequency Calculations." Theoretical Chemistry Accounts, 1998, 100, 307-313.

Cavallo, L.; Woo, T. K.; Ziegler, T. "A Combined QM/MM Study of Ligand Substitution Enthalpies in The L₂Fe(CO₃), RuCpL₂Cl and RuCp*L₂Cl Systems." Canadian Journal of Chemistry, 1998, 76, 1457.

Deng, L.; Woo, T. K.; Cavallo, L.; Margl, P. M.; Ziegler, T. "The Role of Bulky Substituents in Brookhart-type Ni(II) Diimine Polymerization Catalysts: A Combined Molecular Mechanics and Density Functional Study." J. Am. Chem. Soc., 1997, 119, 6177-6186.

Deng, L; Ziegler, T.; Woo, T. K.; Margl, P. M.; Fan, L. "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, 1998, 17, 3240-3253.

Margl, P. M.; Woo, T. K.; Ziegler, T. "Potential Catalyst Deactivation Reaction in Homogeneous Ziegler-Natta Polymerization of Olefins: Formation of an Allyl Intermediate", Organometallics, 1998, 17, 4997-5002.

Woo, T. K.; Ziegler, T. "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", J. Organometallic Chem. 1999, 591, 204-213.

Woo, T.K.: Blöchl, P.E.; Ziegler, T. 'Monomer Capture in Brookhart's Ni(II) Diimine Olefin Polymerization Catalyst: Static and Dynamic Quantum Mechanics/Molecular Mechanics Study', J. Phys. Chem. A, 2000, 104, 121-129.

Peter Margl, Liqun Deng, and Tom Ziegler 'Cobalt(II) Imino Pyridine Assisted Ethylene Polymerization: A Quantum-Mechanical/Molecular-Mechanical Density Functional Theory Investigation' Organometallics; 1999; 18; 5701-5708.

Liqun Deng, Peter Margl, and Tom 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; 1999; 121(27); 6479-6487.

Gilberto Moscardi, Fabrizio Piemontesi, and Luigi 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 ....', Organometallics; 1999; 18(25); 5264-5275.

Gaetano Guerra, Pasquale Longo, Paolo Corradini, and Luigi 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; 1999; 121(37); 8651-8652.

Giuseppe Milano, Gaetano Guerra, Claudio Pellecchia and Luigi Cavallo 'Mechanism of Unlink Stereoselectivity in 1-Alkene Primary Insertions: Syndiospecific Propene Polymerization by Brookhart-Type Nickel(II0 Catalysts' Organometallics; 2000; 19; 1343-1349.