Computational Mechanistic Study of Electro-Oxidation of Ammonia to N2 by Homogenous Ruthenium and Iron Complexes von Najafian, Ahmad, Cundari, Thomas R

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A rhodium catalyst for single-step styrene production from benzene and ethylene von Vaughan, Benjamin A., Webster-Gardiner, Michael S., Cundari, Thomas R., Gunnoe, Brent

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Enantioselective C–H Amination Catalyzed by Nickel Iminyl Complexes Supported by Anionic Bisoxazoline (BOX) Ligands von Dong, Yuyang, Lund, Colton J, Porter, Gerard J, Clarke, Ryan M, Zheng, Shao-Liang, Cundari, Thomas R, Betley, Theodore A

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Copper‐Catalyzed C(sp3)−H Amidation: Sterically Driven Primary and Secondary C−H Site‐Selectivity von Bakhoda, Abolghasem (Gus), Jiang, Quan, Badiei, Yosra M., Bertke, Jeffery A., Cundari, Thomas R., Warren, Timothy H.

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The correlation consistent composite approach (ccCA): an alternative to the Gaussian-n methods von DeYonker, Nathan J, Cundari, Thomas R, Wilson, Angela K

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A Versatile Tripodal Cu(I) Reagent for C–N Bond Construction via Nitrene-Transfer Chemistry: Catalytic Perspectives and Mechanistic Insights on C–H Aminations/Amidinations and Olef... von Bagchi, Vivek, Paraskevopoulou, Patrina, Das, Purak, Chi, Lingyu, Wang, Qiuwen, Choudhury, Amitava, Mathieson, Jennifer S, Cronin, Leroy, Pardue, Daniel B, Cundari, Thomas R, Mitrikas, George, Sanakis, Yiannis, Stavropoulos, Pericles

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DFT and QSAR Studies of Ethylene Polymerization by Zirconocene Catalysts von Parveen, Riffat, Cundari, Thomas R, Younker, Jarod M, Rodriguez, George, McCullough, Laughlin

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Revealing a Decisive Role for Secondary Coordination Sphere Nucleophiles on Methane Activation von Anderson, Mary E, Braïda, Benoît, Hiberty, Philippe C, Cundari, Thomas R

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Computational Study of Methane C-H Activation by Main Group and Mixed Main Group-Transition Metal Complexes von Carter, Carly C, Cundari, Thomas R

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Ru(II) Catalysts Supported by Hydridotris(pyrazolyl)borate for the Hydroarylation of Olefins: Reaction Scope, Mechanistic Studies, and Guides for the Development of Improved Cataly... von Foley, Nicholas A., Lee, John P., Ke, Zhuofeng, Gunnoe, T. Brent, Cundari, Thomas R.

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Redox non-innocence permits catalytic nitrene carbonylation by (dadi)Ti=NAd (Ad = adamantyl) von Heins, Spencer P, Wolczanski, Peter T, Cundari, Thomas R, MacMillan, Samantha N

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Elusive Terminal Copper Arylnitrene Intermediates von Bakhoda, Abolghasem (Gus), Jiang, Quan, Bertke, Jeffery A., Cundari, Thomas R., Warren, Timothy H.

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Palladium-Catalyzed C−H Activation/C−N Bond Formation Reactions: DFT Study of Reaction Mechanisms and Reactive Intermediates von Ke, Zhuofeng, Cundari, Thomas R

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Rare Examples of Fe(IV) Alkyl-Imide Migratory Insertions: Impact of FeC Covalency in (Me2IPr)Fe(NAd)R2 (R = neoPe, 1‑nor) von Jacobs, Brian P, Wolczanski, Peter T, Jiang, Quan, Cundari, Thomas R, MacMillan, Samantha N

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Selectivity and Mechanism of Hydrogen Atom Transfer by an Isolable Imidoiron(III) Complex von Cowley, Ryan E, Eckert, Nathan A, Vaddadi, Sridhar, Figg, Travis M, Cundari, Thomas R, Holland, Patrick L

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Copper-Nitrene Complexes in Catalytic C----H Amination von Badiei, Yosra M, Dinescu, Adriana, Dai, Xuliang, Palomino, Robert M, Heinemann, Frank W, Cundari, Thomas R, Warren, Timothy H

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Synthesis, Photophysical Properties, and Computational Analysis of Di- and Tetranuclear Alkyne Complexes of Copper(I) Supported by a Highly Fluorinated Pyrazolate von Parasar, Devaborniny, Almotawa, Ruaa M, Jayaratna, Naleen B, Ceylan, Yavuz S, Cundari, Thomas R, Omary, Mohammad A, Dias, H. V. Rasika

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Investigating the non-classical M-H2 bonding in OsClH3(PPh3)3 von Carter, Carly C., Klein, Ryan A., Zhou, Wei, Udovic, Terrence J., Brown, Craig M., Wen, Ting-Bin, Cundari, Thomas R., Yousufuddin, Muhammed

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Quantitative Computational Thermochemistry of Transition Metal Species von DeYonker, Nathan J, Peterson, Kirk A, Steyl, Gideon, Wilson, Angela K, Cundari, Thomas R

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Oxidative Additions to Ti(IV) in [(dadi)4–]TiIV(THF) Involve Carbon–Carbon Bond Formation and Redox-Noninnocent Behavior von Heins, Spencer P, Zhang, Bufan, MacMillan, Samantha N, Cundari, Thomas R, Wolczanski, Peter T

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