The radical mechanism of biological methane synthesis by methyl-coenzyme M reductase von Wongnate, Thanyaporn, Sliwa, Dariusz, Ginovska, Bojana, Smith, Dayle, Wolf, Matthew W., Lehnert, Nicolai, Raugei, Simone, Ragsdale, Stephen W.

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Mechanism of Catalytic O2 Reduction by Iron Tetraphenylporphyrin von Pegis, Michael L, Martin, Daniel J, Wise, Catherine F, Brezny, Anna C, Johnson, Samantha I, Johnson, Lewis E, Kumar, Neeraj, Raugei, Simone, Mayer, James M

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Nickel–Sulfonate Mode of Substrate Binding for Forward and Reverse Reactions of Methyl-SCoM Reductase Suggest a Radical Mechanism Involving Long-Range Electron Transfer von Patwardhan, Anjali, Sarangi, Ritimukta, Ginovska, Bojana, Raugei, Simone, Ragsdale, Stephen W

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Catalytic bias in oxidation-reduction catalysis von Mulder, David W, Peters, John W, Raugei, Simone

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Mechanism of Nitrogenase H2 Formation by Metal-Hydride Protonation Probed by Mediated Electrocatalysis and H/D Isotope Effects von Khadka, Nimesh, Milton, Ross D, Shaw, Sudipta, Lukoyanov, Dmitriy, Dean, Dennis R, Minteer, Shelley D, Raugei, Simone, Hoffman, Brian M, Seefeldt, Lance C

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Computational Investigations of the Reactivity of Metalloporphyrins for Ammonia Oxidation von Barona, Melissa, Johnson, Samantha I., Mbea, Margareth, Bullock, R. Morris, Raugei, Simone

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Intramolecular Electrostatic Effects on O2, CO2, and Acetate Binding to a Cationic Iron Porphyrin von Martin, Daniel J, Johnson, Samantha I, Mercado, Brandon Q, Raugei, Simone, Mayer, James M

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Mechanistic investigation of SARS-CoV-2 main protease to accelerate design of covalent inhibitors von Kim, Hoshin, Hauner, Darin, Laureanti, Joseph A., Agustin, Kruel, Raugei, Simone, Kumar, Neeraj

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Experimental and Computational Mechanistic Studies Guiding the Rational Design of Molecular Electrocatalysts for Production and Oxidation of Hydrogen von Raugei, Simone, Helm, Monte L, Hammes-Schiffer, Sharon, Appel, Aaron M, O’Hagan, Molly, Wiedner, Eric S, Bullock, R. Morris

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Ammonia Oxidation by Abstraction of Three Hydrogen Atoms from a Mo–NH3 Complex von Bhattacharya, Papri, Heiden, Zachariah M, Wiedner, Eric S, Raugei, Simone, Piro, Nicholas A, Kassel, W. Scott, Bullock, R. Morris, Mock, Michael T

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Controlling Proton Delivery through Catalyst Structural Dynamics von Cardenas, Allan Jay P., Ginovska, Bojana, Kumar, Neeraj, Hou, Jianbo, Raugei, Simone, Helm, Monte L., Appel, Aaron M., Bullock, R. Morris, O'Hagan, Molly

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Tuning Catalytic Bias of Hydrogen Gas Producing Hydrogenases von Artz, Jacob H, Zadvornyy, Oleg A, Mulder, David W, Keable, Stephen M, Cohen, Aina E, Ratzloff, Michael W, Williams, S. Garrett, Ginovska, Bojana, Kumar, Neeraj, Song, Jinhu, McPhillips, Scott E, Davidson, Catherine M, Lyubimov, Artem Y, Pence, Natasha, Schut, Gerrit J, Jones, Anne K, Soltis, S. Michael, Adams, Michael W. W, Raugei, Simone, King, Paul W, Peters, John W

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Homogenous Electrocatalytic Oxygen Reduction Rates Correlate with Reaction Overpotential in Acidic Organic Solutions von Pegis, Michael L, McKeown, Bradley A, Kumar, Neeraj, Lang, Kai, Wasylenko, Derek J, Zhang, X. Peter, Raugei, Simone, Mayer, James M

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Proton Delivery and Removal in [Ni(PR 2NR′ 2)2]2+ Hydrogen Production and Oxidation Catalysts von O’Hagan, Molly, Ho, Ming-Hsun, Yang, Jenny Y, Appel, Aaron M, DuBois, M. Rakowski, Raugei, Simone, Shaw, Wendy J, DuBois, Daniel L, Bullock, R. Morris

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The Role of Pendant Amines in the Breaking and Forming of Molecular Hydrogen Catalyzed by Nickel Complexes von Raugei, Simone, Chen, Shentan, Ho, Ming-Hsun, Ginovska-Pangovska, Bojana, Rousseau, Roger J., Dupuis, Michel, DuBois, Daniel L., Bullock, R. Morris

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Mechanical coupling in the nitrogenase complex von Huang, Qi, Tokmina-Lukaszewska, Monika, Johnson, Lewis E., Kallas, Hayden, Ginovska, Bojana, Peters, John W., Seefeldt, Lance C., Bothner, Brian, Raugei, Simone

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Molecular Dynamics in Physiological Solutions: Force Fields, Alkali Metal Ions, and Ionic Strength von Zhang, Chao, Raugei, Simone, Eisenberg, Bob, Carloni, Paolo

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Structural characterization of the P1+ intermediate state of the P-cluster of nitrogenase von Keable, Stephen M., Zadvornyy, Oleg A., Johnson, Lewis E., Ginovska, Bojana, Rasmussen, Andrew J., Danyal, Karamatullah, Eilers, Brian J., Prussia, Gregory A., LeVan, Axl X., Raugei, Simone, Seefeldt, Lance C., Peters, John W.

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On the zwitterionic nature of gas-phase peptides and protein ions von Marchese, Roberto, Grandori, Rita, Carloni, Paolo, Raugei, Simone

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Distant protonated pyridine groups in water-soluble iron porphyrin electrocatalysts promote selective oxygen reduction to water von Matson, Benjamin D, Carver, Colin T, Von Ruden, Amber, Yang, Jenny Y, Raugei, Simone, Mayer, James M

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