Combined Quantum Mechanics: Interatomic Potential Function Investigation of rac-meso Configurational Stability and Rotational Transition in Zirconocene-Based Ziegler−Natta Catalysts
- 21 October 2000
- journal article
- research article
- Published by American Chemical Society (ACS) in The Journal of Physical Chemistry A
- Vol. 104 (46) , 10932-10938
- https://doi.org/10.1021/jp002056l
Abstract
No abstract availableKeywords
This publication has 31 references indexed in Scilit:
- Coordination Change of Cu+ Sites in ZSM-5 on Excitation in the Triplet State: Understanding of the Photoluminescence SpectraThe Journal of Physical Chemistry B, 2000
- The effect of hydration on structure and location of Ti-sites in Ti-silicalite catalysts. A computational studyPhysical Chemistry Chemical Physics, 2000
- Towards more realistic computational modeling of homogenous catalysis by density functional theory: combined QM/MM and ab initio molecular dynamicsCatalysis Today, 1999
- Coordination and siting of Cu+ ions in ZSM-5: A combined quantum mechanics/interatomic potential function studyPhysical Chemistry Chemical Physics, 1999
- Elastomeric Polypropylene from Unbridged 2-Arylindenyl Zirconocenes: Modeling Polymerization Behavior Using ansa-Metallocene AnaloguesJournal of the American Chemical Society, 1998
- Heterogeneity of Brønsted Acidic Sites in Faujasite Type Zeolites due to Aluminum Content and Framework StructureThe Journal of Physical Chemistry B, 1998
- Influence of π-Ligand Substitutions on the Regiospecificity and Stereospecificity in Isospecific Zirconocenes for Propene Polymerization. A Molecular Mechanics AnalysisMacromolecules, 1998
- Coordination of Cu+ Ions to Zeolite Frameworks Strongly Enhances Their Ability To Bind NO2. An ab Initio Density Functional StudyJournal of the American Chemical Society, 1998
- Calculation of solvation free energies using a density functional/molecular dynamics coupled potentialThe Journal of Physical Chemistry, 1993
- Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozymeJournal of Molecular Biology, 1976