Computer Design of Living Olefin Polymerization Catalysts: A Combined Density Functional Theory and Molecular Mechanics Study

This publication has 56 references indexed in Scilit:

• A Unified View of Ethylene Polymerization by d⁰ and d⁰fⁿ Transition Metals. 1. Precursor Compounds and Olefin Uptake Energetics
  Organometallics, 1998
• Sterically Demanding Diamide Ligands: Synthesis and Structure of d0 Zirconium Alkyl Derivatives
  Organometallics, 1995
• Metallocene Catalysts Initiate New Era In Polymer Synthesis
  1995
• Relativistic Effects on Metal-Ligand Bond Strengths in .pi.-Complexes: Quasi-Relativistic Density Functional Study of M(PH3)2X2 (M = Ni, Pd, Pt; X2 = O2, C2H2, C2H4) and M(CO)4(C2H4) (M = Fe, Ru, Os)
  Inorganic Chemistry, 1995
• First Bond Dissociation Energy of M(CO)6 (M = Cr, Mo, W ) Revisited: The Performance of Density Functional Theory and the Influence of Relativistic Effects
  The Journal of Physical Chemistry, 1994
• Density functional transition states of organic and organometallic reactions
  The Journal of Chemical Physics, 1994
• A density functional study on the strength of the metal bonds in Co2(CO)8 and Mn2(CO)10 and the metal-hydrogen and metal-carbon bonds in R-Mn(CO)5 and R-Co(CO)4
  Journal of the American Chemical Society, 1993
• The application of density functional theory to the optimization of transition state structures. I. Organic migration reactions
  The Journal of Chemical Physics, 1990
• Roothaan-Hartree-Fock-Slater atomic wave functions
  Atomic Data and Nuclear Data Tables, 1981
• Relativistic effects on bonding
  The Journal of Chemical Physics, 1981