References

  1. 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)
  2. F. Maseras and K. Morokuma, IMOMM: A new integrated ab initio + molecular mechanics geometry optimization scheme of equilibrium structures and transition states. Journal of Computational Chemistry 16, 1170 (1995)
  3. M. Swart, AddRemove: A new link model for use in QM/MM studies. International Journal of Quantum Chemistry 91, 177 (2003)
  4. W.D. Cornell, P. Cieplak, C.I. Bayly, I.R. Gould, K.M. Merz, D.M. Ferguson, D.C. Spellmeyer, T. Fox, J.W. Caldwell and P.A. Kollman, A Second Generation Force Field for the Simulation of Proteins, Nucleic Acids, and Organic Molecules. Journal of the American Chemical Society 117, 5179 (1995)
  5. M. Clark, R.D. Cramer III and N. Van Opdenbosch, Validation of the general purpose tripos 5.2 force field. Journal of Computational Chemistry 10, 982 (1989)
  6. U.C. Singh and P.A. Kollman, A combined ab initio quantum mechanical and molecular mechanical method for carrying out simulations on complex molecular systems: Applications to the CH3 Cl + Cl- exchange reaction and gas phase protonation of polyethers. Journal of Computational Chemistry 7, 718 (1986)
  7. M. Swart, P.Th. van Duijnen and J.G. Snijders, A charge analysis derived from an atomic multipole expansion. Journal of Computational Chemistry 22, 79 (2001)
    1. Mai, H. Gattuso, M. Fumanal, A. Muñoz-Losa, A. Monari, C. Daniel and L. González, Excited-states of a rhenium carbonyl diimine complex: solvation models, spin–orbit coupling, and vibrational sampling effects PCCP (2017)

List of Publications Using ADF QM/MM

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 L2 Fe(CO3), RuCpL2 Cl and RuCpL2 Cl 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-Me2 C(3-t-Bu-1-Ind)2 ZrCl2 /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)