Search Results - "K. Szilagyi, Robert"

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

“…We report a nickel complex for catalytic oxidation of ammonia to dinitrogen under ambient conditions. Using the aryloxyl radical 2,4,6‐tri‐tert‐butylphenoxyl…”
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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 by Harris, Travis V., Szilagyi, Robert K.

“…The structural properties and reactivity of iron‐sulfur proteins are greatly affected by interactions between the prosthetic groups and the surrounding amino…”
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Comparative Assessment of the Composition and Charge State of Nitrogenase FeMo-Cofactor by Harris, Travis V, Szilagyi, Robert K

“…A significant limitation in our understanding of the molecular mechanism of biological nitrogen fixation is the uncertain composition of the FeMo-cofactor…”
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Dithiomethylether as a Ligand in the Hydrogenase H-Cluster by Pandey, Arti S, Harris, Travis V, Giles, Logan J, Peters, John W, Szilagyi, Robert K

“…An X-ray crystallographic refinement of the H-cluster of [FeFe]-hydrogenase from Clostridium pasteurianum has been carried out to close-to atomic resolution…”
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Electronic Structures of Metal Sites in Proteins and Models:  Contributions to Function in Blue Copper Proteins by Solomon, Edward I, Szilagyi, Robert K, DeBeer George, Serena, Basumallick, Lipika

“…Almost one-half of all known protein crystal structures contain metal ion cofactors. Model studies have contributed greatly to the understanding of the blue…”
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Iron-sulfur bond covalency from electronic structure calculations for classical iron-sulfur clusters by Harris, Travis V., Szilagyi, Robert K.

“…The covalent character of iron–sulfur bonds is a fundamental electronic structural feature for understanding the electronic and magnetic properties and the…”
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Kaolins of high iron-content as photocatalysts: Challenges of acidic surface modifications and mechanistic insights by Győrfi, Katalin, Vágvölgyi, Veronika, Zsirka, Balázs, Horváth, Erzsébet, Szilágyi, Róbert K., Baán, Kornélia, Balogh, Szabolcs, Kristóf, János

“…Surface modifications of natural kaolins (Felsőpetény, Hungary) with iron-content up to 9% (m/m) were carried out by varying acid concentration (5, 8 and 11 M…”
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On the accuracy of density functional theory for iron-sulfur clusters by Szilagyi, Robert K., Winslow, Mark A.

“…A simple, yet powerful wave function manipulation method was introduced utilizing a generalized ionic fragment approach that allows for systematic mapping of…”
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Structural, Spectroscopic, and Theoretical Elucidation of a Redox-Active Pincer-Type Ancillary Applied in Catalysis by Adhikari, Debashis, Mossin, Susanne, Basuli, Falguni, Huffman, John C, Szilagyi, Robert K, Meyer, Karsten, Mindiola, Daniel J

“…Pincer-type ligands are believed to be very robust scaffolds that can support multifarious functionalities as well as highly reactive metal motifs applied in…”
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Influence of Ligand Flexibility on the Electronic Structure of Oxidized NiIII-Phenoxide Complexes by Kawai, Minoru, Yamaguchi, Takahide, Masaoka, Shigeyuki, Tani, Fumito, Kohzuma, Takamitsu, Chiang, Linus, Storr, Tim, Mieda, Kaoru, Ogura, Takashi, Szilagyi, Robert K, Shimazaki, Yuichi

“…One-electron-oxidized NiIII-phenoxide complexes with salen-type ligands, [Ni(salen)py2]2+ ([1 en -py] 2+ ) and [Ni(1,2-salcn)py2]2+ ([1 cn -py] 2+ ), with a…”
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Role of the Tyr-Cys Cross-link to the Active Site Properties of Galactose Oxidase by Rokhsana, Dalia, Howells, Alta E, Dooley, David M, Szilagyi, Robert K

“…The catalytically relevant, oxidized state of the active site [Cu(II)-Y·-C] of galactose oxidase (GO) is composed of antiferromagnetically coupled Cu(II) and a…”
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Exploring new frontiers of nitrogenase structure and mechanism by Peters, John W, Szilagyi, Robert K

“…The mechanism of the complex enzyme nitrogenase has long been one of the most challenging problems in bioinorganic chemistry. The complexity of the metal…”
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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 by 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

“…A combination of Cu L-edge and S K-edge X-ray absorption data and density functional theory (DFT) calculations has been correlated with 33S electron…”
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Multi-edge X‑ray Absorption Spectroscopy. 1. X‑ray Absorption near-Edge Structure Analysis of a Biomimetic Model of FeFe-Hydrogenase by Giles, Logan J, Grigoropoulos, Alexios, Szilagyi, Robert K

“…In this work, we demonstrate the potential of multi-edge X-ray absorption near-edge structure (XANES) analysis in completely defining the ground state…”
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The Allosteric Regulation of Axial/Rhombic Population in a “Type 1” Copper Site: Multi-Edge X-ray Absorption Spectroscopic and Density Functional Studies of Pseudoazurin by Yamaguchi, Takahide, Yano, Junko, Yachandra, Vittal K, Nihei, Yuko, Togashi, Hiromi, Szilagyi, Robert K, Kohzuma, Takamitsu

“…The co-existence of “axial” and “rhombic” coordination environments has been demonstrated in a “Type 1” copper site of Pseudoazurin. This observation opens up…”
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Spectroscopic Calibration of Modern Density Functional Methods Using [CuCl4]2 by Szilagyi, Robert K, Metz, Markus, Solomon, Edward I

“…Density functional theory has become a popular method for studying the electronic structure and potential energy surface properties of large molecules. Its…”
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Description of the Ground State Wave Functions of Ni Dithiolenes Using Sulfur K-edge X-ray Absorption Spectroscopy by Szilagyi, Robert K, Lim, Booyong S, Glaser, Thorsten, Holm, Richard H, Hedman, Britt, Hodgson, Keith O, Solomon, Edward I

“…The pterin-dithiolene cofactor is an essential component of the catalytic sites of all molybdoenzymes except nitrogenase. Understanding its bonding to…”
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Reduction of Nitrite and Nitrate to Ammonium on Pyrite by Singireddy, Soujanya, Gordon, Alexander D., Smirnov, Alexander, Vance, Michael A., Schoonen, Martin A. A., Szilagyi, Robert K., Strongin, Daniel R.

“…An important constraint on the formation of the building blocks of life in the Hadean is the availability of small, activated compounds such as ammonia (NH 3 )…”
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Development of molecular cluster models to probe pyrite surface reactivity by Kour, Manjinder, Taborosi, Attila, Boyd, Eric S., Szilagyi, Robert K.

“…The recent discovery that anaerobic methanogens can reductively dissolve pyrite and utilize dissolution products as a source of iron and sulfur to meet their…”
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Structure of the Oxidized Active Site of Galactose Oxidase from Realistic In Silico Models by Rokhsana, Dalia, Dooley, David M, Szilagyi, Robert K

“…A systematic in silico approach is employed to generate an accurate model for the catalytically important oxidized state of galactose oxidase (GO) using…”
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