A Density Functional Embedded Cluster Study of Proposed Active Sites in Heterogeneous Ziegler−Natta Catalysts von Seth, Michael, Margl, Peter M, Ziegler, Tom

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The Role of Bulky Substituents in Brookhart-Type Ni(II) Diimine Catalyzed Olefin Polymerization:  A Combined Density Functional Theory and Molecular Mechanics Study von Deng, Liqun, Woo, Tom K, Cavallo, Luigi, Margl, Peter M, Ziegler, Tom

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Mechanistic Aspects of Ethylene Polymerization by Iron(II)−Bisimine Pyridine Catalysts: A Combined Density Functional Theory and Molecular Mechanics Study von Deng, Liqun, Margl, Peter, Ziegler, Tom

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A Density Functional Study of Nickel(II) Diimide Catalyzed Polymerization of Ethylene von Deng, Liqun, Margl, Peter, Ziegler, Tom

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Solvation of Cu2+ in Water and Ammonia. Insight from Static and Dynamical Density Functional Theory von Bérces, Attila, Nukada, Tomoo, Margl, Peter, Ziegler, Tom

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A Nonlocal Density Functional Study of the Pd(II)-Assisted Copolymerization of Ethylene and CO von Margl, Peter, Ziegler, Tom

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Combined Static and Dynamic Density Functional Study of the Ti(IV) Constrained Geometry Catalyst (CpSiH2NH)TiR+. 1. Resting States and Chain Propagation von Woo, Tom K, Margl, Peter M, Lohrenz, John C. W, Blöchl, Peter E, Ziegler, Tom

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A Combined Car−Parrinello QM/MM Implementation for ab Initio Molecular Dynamics Simulations of Extended Systems:  Application to Transition Metal Catalysis von Woo, Tom K, Margl, Peter M, Blöchl, Peter E, Ziegler, Tom

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Cobalt(II) Imino Pyridine Assisted Ethylene Polymerization:  A Quantum-Mechanical/Molecular-Mechanical Density Functional Theory Investigation von Margl, Peter, Deng, Liqun, Ziegler, Tom

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Static and ab Initio Molecular Dynamics Study of the Titanium(IV)-Constrained Geometry Catalyst (CpSiH2NH)Ti-R+. 2. Chain Termination and Long Chain Branching von Woo, Tom K, Margl, Peter M, Ziegler, Tom, Blöchl, Peter E

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Mechanisms for anionic butadiene polymerization with alkyl lithium species von Margl, Peter

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Phospholane-Based Ligands for Chromium-Catalyzed Ethylene Tri- and Tetramerization von Boelter, Scott D, Davies, Dan R, Margl, Peter, Milbrandt, Kara A, Mort, Darrek, Vanchura, Britt A, Wilson, David R, Wiltzius, Molly, Rosen, Mari S, Klosin, Jerzy

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Potential Catalyst Deactivation Reaction in Homogeneous Ziegler−Natta Polymerization of Olefins:  Formation of an Allyl Intermediate von Margl, Peter M, Woo, Tom K, Ziegler, Tom

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Mechanisms for anionic butadiene polymerization with alkyl lithium species1 von Margl, Peter

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Computer Design of Living Olefin Polymerization Catalysts:  A Combined Density Functional Theory and Molecular Mechanics Study von Deng, Liqun, Ziegler, Tom, Woo, Tom K, Margl, Peter, Fan, Liangyou

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Evidence for a Stable Ti(IV) Metallocene Dihydrogen Complex from ab Initio Molecular Dynamics von Margl, Peter M, Woo, Tom K, Blöchl, Peter E, Ziegler, Tom

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Migratory CO Insertion and Aldehyde Formation in Carbonylation of Methane by the Rh(PH3)2Cl Catalyst. A Dynamical Density Functional Study von Margl, Peter, Ziegler, Tom, Blöchl, Peter E

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Renewable Monomer Feedstocks via Olefin Metathesis:  Fundamental Mechanistic Studies of Methyl Oleate Ethenolysis with the First-Generation Grubbs Catalyst von Burdett, Kenneth A, Harris, Lori D, Margl, Peter, Maughon, Bob R, Mokhtar-Zadeh, Tezi, Saucier, Peter C, Wasserman, Eric P

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A Unified View of Ethylene Polymerization by d0 and d0fn Transition Metals. 3. Termination of the Growing Polymer Chain von MARGL, Peter, DENG, Liqun, ZIEGLER, Tom

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Efficient Carbene and Carbyne Formation in Molybdenum(0) and Tungsten(0) Dinitrogen Complexes von Ning, Yalan, .Froese, Robert D. J, Margl, Peter, Lee, Edward L, Nguyen, SonBinh T, Peterson, Thomas H, Wagner, Nicole, Stern, Charlotte L, Sarjeant, Amy A

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