Catalytic Ammonia Oxidation to Dinitrogen by a Nickel Complex von Stephens, David N., Szilagyi, Robert K., Roehling, Paige N., Arulsamy, Navamoney, Mock, Michael T.

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Protein environmental effects on iron-sulfur clusters: A set of rules for constructing computational models for inner and outer coordination spheres von Harris, Travis V., Szilagyi, Robert K.

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Electronic Structures of Metal Sites in Proteins and Models:  Contributions to Function in Blue Copper Proteins von Solomon, Edward I, Szilagyi, Robert K, DeBeer George, Serena, Basumallick, Lipika

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Comparative Assessment of the Composition and Charge State of Nitrogenase FeMo-Cofactor von Harris, Travis V, Szilagyi, Robert K

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Dithiomethylether as a Ligand in the Hydrogenase H-Cluster von Pandey, Arti S, Harris, Travis V, Giles, Logan J, Peters, John W, Szilagyi, Robert K

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Does boron or nitrogen substitution affect hydrogen physisorption on open carbon surfaces? von Rowsey, Rylan, Taylor, Erin E, Hinson, Ryan W, Compton, Dalton, Stadie, Nicholas P, Szilagyi, Robert K

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Electrochemically induced metal- vs. ligand-based redox changes in mackinawite: identification of a Fe3+- and polysulfide-containing intermediate von Sanden, Sebastian A, Szilagyi, Robert K, Li, Yamei, Kitadai, Norio, Webb, Samuel M, Yano, Takaaki, Nakamura, Ryuhei, Hara, Masahiko, McGlynn, Shawn E

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Iron-sulfur bond covalency from electronic structure calculations for classical iron-sulfur clusters von Harris, Travis V., Szilagyi, Robert K.

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Ligand K-edge X-ray absorption spectroscopy: covalency of ligand–metal bonds von Solomon, Edward I., Hedman, Britt, Hodgson, Keith O., Dey, Abhishek, Szilagyi, Robert K.

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Exploring new frontiers of nitrogenase structure and mechanism von Peters, John W, Szilagyi, Robert K

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On the accuracy of density functional theory for iron-sulfur clusters von Szilagyi, Robert K., Winslow, Mark A.

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Peptide condensation and hydrolysis mechanisms from a proton-transfer network perspective von Herriman, Teddy, Szilagyi, Robert K

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Sulfur K-Edge X-ray Absorption Spectroscopy as a Probe of Ligand−Metal Bond Covalency:  Metal vs Ligand Oxidation in Copper and Nickel Dithiolene Complexes von Sarangi, Ritimukta, DeBeer George, Serena, Rudd, Deanne Jackson, Szilagyi, Robert K, Ribas, Xavi, Rovira, Concepció, Almeida, Manuel, Hodgson, Keith O, Hedman, Britt, Solomon, Edward I

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Structural, Spectroscopic, and Theoretical Elucidation of a Redox-Active Pincer-Type Ancillary Applied in Catalysis von Adhikari, Debashis, Mossin, Susanne, Basuli, Falguni, Huffman, John C, Szilagyi, Robert K, Meyer, Karsten, Mindiola, Daniel J

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Influence of Ligand Flexibility on the Electronic Structure of Oxidized NiIII-Phenoxide Complexes von Kawai, Minoru, Yamaguchi, Takahide, Masaoka, Shigeyuki, Tani, Fumito, Kohzuma, Takamitsu, Chiang, Linus, Storr, Tim, Mieda, Kaoru, Ogura, Takashi, Szilagyi, Robert K, Shimazaki, Yuichi

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Realistic molecular cluster models for exfoliated kaolinite von Taborosi, Attila, Szilagyi, Robert K

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Role of the Tyr-Cys Cross-link to the Active Site Properties of Galactose Oxidase von Rokhsana, Dalia, Howells, Alta E, Dooley, David M, Szilagyi, Robert K

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Spectroscopic Calibration of Modern Density Functional Methods Using [CuCl4]2 von Szilagyi, Robert K, Metz, Markus, Solomon, Edward I

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Relationship between weather conditions and admissions for ischemic stroke and subarachnoid hemorrhage von Tarnoki, Adam D, Turker, Acar, Tarnoki, David L, Iyisoy, Mehmet S, Szilagyi, Blanka K, Duong, Hoang, Miskolczi, Laszlo

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Description of the Ground State Wave Functions of Ni Dithiolenes Using Sulfur K-edge X-ray Absorption Spectroscopy von Szilagyi, Robert K, Lim, Booyong S, Glaser, Thorsten, Holm, Richard H, Hedman, Britt, Hodgson, Keith O, Solomon, Edward I

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