Homogeneous Functionalization of Methane von Gunsalus, Niles Jensen, Koppaka, Anjaneyulu, Park, Sae Hume, Bischof, Steven M, Hashiguchi, Brian G, Periana, Roy A

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Designing Catalysts for Functionalization of Unactivated C–H Bonds Based on the CH Activation Reaction von Hashiguchi, Brian G, Bischof, Steven M, Konnick, Michael M, Periana, Roy A

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Main-Group Compounds Selectively Oxidize Mixtures of Methane, Ethane, and Propane to Alcohol Esters von Hashiguchi, Brian G., Konnick, Michael M., Bischof, Steven M., Gustafson, Samantha J., Devarajan, Deepa, Gunsalus, Niles, Ess, Daniel H., Periana, Roy A.

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Computational Transition-State Design Provides Experimentally Verified Cr(P,N) Catalysts for Control of Ethylene Trimerization and Tetramerization von Kwon, Doo-Hyun, Fuller, Jack T, Kilgore, Uriah J, Sydora, Orson L, Bischof, Steven M, Ess, Daniel H

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Quantum-mechanical transition-state model combined with machine learning provides catalyst design features for selective Cr olefin oligomerization von Maley, Steven M, Kwon, Doo-Hyun, Rollins, Nick, Stanley, Johnathan C, Sydora, Orson L, Bischof, Steven M, Ess, Daniel H

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Why Less Coordination Provides Higher Reactivity Chromium Phosphinoamidine Ethylene Trimerization Catalysts von Kwon, Doo-Hyun, Maley, Steven M, Stanley, Johnathan C, Sydora, Orson L, Bischof, Steven M, Ess, Daniel H

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Experimentally-based Fe-catalyzed ethene oligomerization machine learning model provides highly accurate prediction of propagation/termination selectivity von Yang, Bo, Schaefer, Anthony J, Small, Brooke L, Leseberg, Julie A, Bischof, Steven M, Webster-Gardiner, Michael S, Ess, Daniel H

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Density functional theory and CCSD(T) evaluation of ionization potentials, redox potentials, and bond energies related to zirconocene polymerization catalysts von Maley, Steven M., Lief, Graham R., Buck, Richard M., Sydora, Orson L., Yang, Qing, Bischof, Steven M., Ess, Daniel H.

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Computational Evaluation and Design of Polyethylene Zirconocene Catalysts with Noncovalent Dispersion Interactions von Maley, Steven M, Steagall, Robert, Lief, Graham R, Buck, Richard M, Yang, Qing, Sydora, Orson L, Bischof, Steven M, Ess, Daniel H

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Using Reduced Catalysts for Oxidation Reactions: Mechanistic Studies of the “Periana-Catalytica” System for CH4 Oxidation von Mironov, Oleg A, Bischof, Steven M, Konnick, Michael M, Hashiguchi, Brian G, Ziatdinov, Vadim R, Goddard, William A, Ahlquist, Mårten, Periana, Roy A

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Alkene Isomerization–Hydroboration Catalyzed by First-Row Transition-Metal (Mn, Fe, Co, and Ni) N‑Phosphinoamidinate Complexes: Origin of Reactivity and Selectivity von Macaulay, Casper M, Gustafson, Samantha J, Fuller, Jack T, Kwon, Doo-Hyun, Ogawa, Takahiko, Ferguson, Michael J, McDonald, Robert, Lumsden, Michael D, Bischof, Steven M, Sydora, Orson L, Ess, Daniel H, Stradiotto, Mark, Turculet, Laura

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Challenge of Using Practical DFT to Model Fe Pendant Donor Diimine Catalyzed Ethylene Oligomerization von Kwon, Doo-Hyun, Small, Brooke L, Sydora, Orson L, Bischof, Steven M, Ess, Daniel H

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A Mechanistic Change Results in 100 Times Faster CH Functionalization for Ethane versus Methane by a Homogeneous Pt Catalyst von Konnick, Michael M, Bischof, Steven M, Yousufuddin, Muhammed, Hashiguchi, Brian G, Ess, Daniel H, Periana, Roy A

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Dehydrogenative B−H/C(sp3)−H Benzylic Borylation within the Coordination Sphere of Platinum(II) von Kelly, Colin M., Fuller, Jack T., Macaulay, Casper M., McDonald, Robert, Ferguson, Michael J., Bischof, Steven M., Sydora, Orson L., Ess, Daniel H., Stradiotto, Mark, Turculet, Laura

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Transition State Energy Decomposition Study of Acetate-Assisted and Internal Electrophilic Substitution C−H Bond Activation by (acac-O,O)2Ir(X) Complexes (X = CH3COO, OH) von Ess, Daniel H, Bischof, Steven M, Oxgaard, Jonas, Periana, Roy A, Goddard, William A

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Benzene C−H Bond Activation in Carboxylic Acids Catalyzed by O-Donor Iridium(III) Complexes: An Experimental and Density Functional Study von Bischof, Steven M, Ess, Daniel H, Meier, Steven K, Oxgaard, Jonas, Nielsen, Robert J, Bhalla, Gaurav, Goddard, William A, Periana, Roy A

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The Hydroxide-Promoted Catalytic Hydrodefluorination of Fluorocarbons by Ruthenium in Aqueous Media von Konnick, Michael M., Bischof, Steven M., Periana, Roy A., Hashiguchi, Brian G.

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Synthesis and Reactivity of a Neutral, Three-Coordinate Platinum(II) Complex Featuring Terminal Amido Ligation von Kelly, Colin M., Kwon, Doo-Hyun, Ferguson, Michael J., Bischof, Steven M., Sydora, Orson L., Ess, Daniel H., Stradiotto, Mark, Turculet, Laura

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Functionalization of Rhenium Aryl Bonds by O-Atom Transfer von Bischof, Steven M, Cheng, Mu-Jeng, Nielsen, Robert J, Gunnoe, T. Brent, Goddard, William A, Periana, Roy A

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Base accelerated generation of N2 and NH3 from an osmium nitride von Konnick, Michael M., Bischof, Steven M., Ess, Daniel H., Periana, Roy A., Hashiguchi, Brian G.

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