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USD 48 /hr
Hire Dr. Robert S.
United States
USD 48 /hr
Profile Summary
Subject Matter Expertise
Services
Work Experience

Associate Professor

Montana State University

July 2003 - Present

Education

postdoctoral scholar (Chemistry)

Stanford University

February 2000 - May 2003

postdoctoral scholar (Chemistry)

Emory University

August 1998 - January 2000

Ph.D. in chemistry (Organic Chemistry)

University of Veszprem

September 1995 - July 1998

Certifications
  • Certification details not provided.
Publications
JOURNAL ARTICLE
Rebecca Hanscam, Eric M. Shepard, Joan B. Broderick, Valérie Copié, Robert K. Szilagyi (2019). Secondary structure analysis of peptides with relevance to iron–sulfur cluster nesting . Journal of Computational Chemistry.
Zsirka, B., Horváth, E., Szabó, P., Juzsakova, T., Szilágyi, R.K., Fertig, D., Makó, É., Varga, T., Kónya, Z., Kukovecz, Á., et al.(2017). Thin-walled nanoscrolls by multi-step intercalation from tubular halloysite-10 Å and its rearrangement upon peroxide treatment . Applied Surface Science. 399. p. 245-254.
Szorcsik, A., Szorcsik, A., Matyuska, F., Bényei, A., Nagy, N.V., Szilágyi, R.K., Gajda, T.(2016). A novel 1,3,5-triaminocyclohexane-based tripodal ligand forms a unique tetra(pyrazolate)-bridged tricopper(II) core: Solution equilibrium, structure and catecholase activity . Dalton Transactions. 45. (38). p. 14998-15012.
Soma, S., Van Stappen, C., Kiss, M., Szilagyi, R.K., Lehnert, N., Fujisawa, K., Soma, S., Van Stappen, C., Kiss, M., Szilagyi, R.K., et al.(2016). Distorted tetrahedral nickel-nitrosyl complexes: spectroscopic characterization and electronic structure . Journal of Biological Inorganic Chemistry. 21. (5-6). p. 757-775.
Fujisawa, K., Shimizu, M., Szilagyi, R.K.(2016). Comparison of thallium(I) complexes with mesityl-substituted tris(pyrazolyl)hydroborate ligands, [Tl{HB(3-Ms-5-Mepz)<sup>3</sup>}] and [Tl{HB(3-Ms-5-Mepz)<sup>2</sup>(3-Me-5-Mspz)}] . Acta Crystallographica Section C: Structural Chemistry. 72. p. 786-790.
Yamaguchi, T., Akao, K., Takashina, A., Asamura, S., Unno, M., Szilagyi, R.K., Kohzuma, T.(2016). X-ray crystallographic evidence for the simultaneous presence of axial and rhombic sites in cupredoxins: Atomic resolution X-ray crystal structure analysis of pseudoazurin and DFT modelling . RSC Advances. 6. (91). p. 88358-88365.
T&#225;borosi, A., Szil&#225;gyi, R.K.(2016). Behaviour of the surface hydroxide groups of exfoliated kaolinite in the gas phase and during water adsorption . Dalton Transactions. 45. (6). p. 2523-2535.
Fujisawa, K., Kuboniwa, A., Kiss, M., Szilagyi, R.K.(2016). Mono- and binuclear tris(3-tert-butyl-2-sulfanylidene-1H-imidazol-1-yl)hydroborate bismuth(III) dichloride complexes: A soft scorpionate ligand can coordinate to p-block elements . Acta Crystallographica Section C: Structural Chemistry. 72. p. 768-776.
Ishitsuka, T., Okuda, Y., Szilagyi, R.K., Mori, S., Nishihara, Y.(2016). The molecular mechanism of palladium-catalysed cyanoesterification of methyl cyanoformate onto norbornene . Dalton Transactions. 45. (18). p. 7786-7793.
Harris, T.V., Szilagyi, R.K.(2016). Protein environmental effects on iron-sulfur clusters: A set of rules for constructing computational models for inner and outer coordination spheres . Journal of Computational Chemistry. p. 1681-1696.
T&#225;borosi, A., Szilagyi, R.K.(2015). Realistic molecular cluster models for exfoliated kaolinite . Clay Minerals. 50. (3). p. 307-327.
Barton, R.L., Gardenghi, D.J., Stolte, W.C., Szilagyi, R.K.(2015). Multiedge X-ray absorption spectroscopy part II: XANES analysis of bridging and terminal chlorides in hexachlorodipalladate(II) complex . Journal of Physical Chemistry A. 119. (22). p. 5579-5586.
Yamaguchi, T., Yano, J., Yachandra, V.K., Nihei, Y., Togashi, H., Szilagyi, R.K., Kohzuma, T.(2015). 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 . Bulletin of the Chemical Society of Japan. 88. (12). p. 1642-1652.
Taborosi, Attila, Kurdia, Robert, Szilagyi, Robert K.(2014). The positions of inner hydroxide groups and aluminium ions in exfoliated kaolinite as indicators of the external chemical environment . Physical Chemistry Chemical Physics. 16. (47). p. 25830-25839.
T&#225;borosi, A., Kurdi, R., Szil&#225;gyi, R.K.(2014). The positions of inner hydroxide groups and aluminium ions in exfoliated kaolinite as indicators of the external chemical environment . Physical Chemistry Chemical Physics. 16. (47). p. 25830-25839.
Harris, Travis V., Szilagyi, Robert K.(2014). Iron-Sulfur Bond Covalency from Electronic Structure Calculations for Classical Iron-Sulfur Clusters . Journal of Computational Chemistry. 35. (7). p. 540-552.
Kawai, Minoru, Yamaguchi, Takahide, Masaoka, Shigeyuki, Tani, Fumito, Kohzuma, Takamitsu, Chiang, Linus, Storr, Tim, Mieda, Kaoru, Ogura, Takashi, Szilagyi, Robert K., et al.(2014). Influence of Ligand Flexibility on the Electronic Structure of Oxidized Ni-III-Phenoxide Complexes . Inorganic Chemistry. 53. (19). p. 10195-10202.
Silver, S.C., Gardenghi, D.J., Silver, S.C., Gardenghi, D.J., Naik, S.G., Shepard, E.M., Huynh, B.H., Szilagyi, R.K., Broderick, J.B.(2014). Combined Mössbauer spectroscopic, multi-edge X-ray absorption spectroscopic, and density functional theoretical study of the radical SAM enzyme spore photoproduct lyase . Journal of Biological Inorganic Chemistry. 19. (3). p. 465-483.
Silver, Sunshine C., Gardenghi, David J., Naik, Sunil G., Shepard, Eric M., Boi Hanh, Huynh, Szilagyi, Robert K., Broderick, Joan B., Silver, Sunshine C., Gardenghi, David J., Naik, Sunil G., et al.(2014). Combined Mossbauer spectroscopic, multi-edge X-ray absorption spectroscopic, and density functional theoretical study of the radical SAM enzyme spore photoproduct lyase . Journal of Biological Inorganic Chemistry. 19. (3). p. 465-483.
Takisawa, Hideyuki, Morishima, Yui, Soma, Shoko, Szilagyi, Robert K., Fujisawa, Kiyoshi(2014). Conversion of Carbon Dioxide to Oxalate by alpha-Ketocarboxylatocopper(II) Complexes . Inorganic Chemistry. 53. (16). p. 8191-8193.
Yamaguchi, Takahide, Yano, Junko, Yachandra, Vittal K., Szilagyi, Robert K., Yamaguchi, Takahide, Yano, Junko, Yachandra, Vittal K., Szilagyi, Robert K., Kohzuma, Takamitsu(2014). Geometry and electronic structures of axial/rhombic site in pseudoazurin Met16 variants: XAS and DFT investigations . Journal of Biological Inorganic Chemistry. 19. p. S843.
Harris, T.V., Szilagyi, R.K.(2014). Iron-sulfur bond covalency from electronic structure calculations for classical iron-sulfur clusters . Journal of Computational Chemistry. 35. (7). p. 540-552.
Takisawa, H., Morishima, Y., Soma, S., Szilagyi, R.K., Fujisawa, K.(2014). Conversion of carbon dioxide to oxalate by α- ketocarboxylatocopper(II) complexes . Inorganic Chemistry. 53. (16). p. 8191-8193.
Okuda, Yasuhiro, Szilagyi, Robert K., Mori, Seiji, Nishihara, Yasushi(2014). The origin of exo-selectivity in methyl cyanoformate addition onto the C=C bond of norbornene in Pd-catalyzed cyanoesterification . Dalton Transactions. 43. (25). p. 9537-9548.
Okuda, Y., Szilagyi, R.K., Mori, S., Nishihara, Y.(2014). The origin of exo-selectivity in methyl cyanoformate addition onto the CC bond of norbornene in Pd-catalyzed cyanoesterification . Dalton Transactions. 43. (25). p. 9537-9548.
Kawai, M., Yamaguchi, T., Masaoka, S., Tani, F., Kohzuma, T., Chiang, L., Storr, T., Mieda, K., Ogura, T., Szilagyi, R.K., et al.(2014). Influence of ligand flexibility on the electronic structure of oxidized Ni<sup>III</sup>-phenoxide complexes . Inorganic Chemistry. 53. (19). p. 10195-10202.
Queen, M.S., Towey, B.D., Murray, K.A., Veldkamp, B.S., Byker, H.J., Szilagyi, R.K.(2013). Electronic structure of [Ni(II)S4] complexes from S K-edge X-ray absorption spectroscopy . Coordination Chemistry Reviews. 257. (2). p. 564-578.
Queen, M. S., Towey, B. D., Murray, K. A., Veldkamp, B. S., Byker, H. J., Szilagyi, R. K.(2013). Electronic structure of Ni(II)S-4 complexes from S K-edge X-ray absorption spectroscopy . Coordination Chemistry Reviews. 257. (2). p. 564-578.
Mossin, S., Tran, B.L., Adhikari, D., Pink, M., Heinemann, F.W., Sutter, J., Szilagyi, R.K., Meyer, K., Mindiola, D.J.(2012). A mononuclear Fe(III) single molecule magnet with a 3/2↔5/2 spin crossover . Journal of the American Chemical Society. 134. (33). p. 13651-13661.
Mossin, Susanne, Tran, Ba L., Adhikari, Debashis, Pink, Maren, Heinemann, Frank W., Sutter, Joerg, Szilagyi, Robert K., Meyer, Karsten, Mindiola, Daniel J.(2012). A Mononuclear Fe(III) Single Molecule Magnet with a 3/2 &lt;-&gt; 5/2 Spin Crossover . Journal of the American Chemical Society. 134. (33). p. 13651-13661.
Towey, Bradley D., Szilagyi, Robert K.(2012). Multi-edge XAS investigation of molybdenum and tungsten oxide, sulfide, and selenide . Abstracts of Papers of the American Chemical Society. 243.
Alexander, William A., Fleming, Christopher J., Zhang, Jianming, Hettick, Matthew, Murray, Vanessa, Che, Li, Gardenghi, David J., Szilagyi, Robert K., Minton, Timothy K.(2012). Production of a biomimetic Fe-(I)-S phase on pyrite by atomic-hydrogen: Enhanced catalytic activity in the reduction of nitrogen . Abstracts of Papers of the American Chemical Society. 243.
Giles, L.J., Grigoropoulos, A., Szilagyi, R.K.(2012). Multi-edge X-ray absorption spectroscopy. 1. X-ray absorption near-edge structure analysis of a biomimetic model of FeFe-hydrogenase . Journal of Physical Chemistry A. 116. (50). p. 12280-12298.
Giles, L. J., Grigoropoulos, A., Szilagyi, R. K.(2012). Multi-edge X-ray Absorption Spectroscopy. 1. X-ray Absorption near-Edge Structure Analysis of a Biomimetic Model of FeFe-Hydrogenase . Journal of Physical Chemistry A. 116. (50). p. 12280-12298.
Rokhsana, Dalia, Howells, Alta E., Dooley, David M., Szilagyi, Robert K.(2012). Role of the Tyr-Cys Cross-link to the Active Site Properties of Galactose Oxidase . Inorganic Chemistry. 51. (6). p. 3513-3524.
Rokhsana, D., Howells, A.E., Dooley, D.M., Szilagyi, R.K.(2012). Role of the Tyr-Cys cross-link to the active site properties of galactose oxidase . Inorganic Chemistry. 51. (6). p. 3513-3524.
Singireddy, Soujanya, Gordon, Alexander D., Smirnov, Alexander, Vance, Michael A., Schoonen, Martin A. A., Szilagyi, Robert K., Strongin, Daniel R.(2012). Reduction of Nitrite and Nitrate to Ammonium on Pyrite . Origins of Life and Evolution of Biospheres. 42. (4). p. 275-294.
Singireddy, S., Gordon, A.D., Smirnov, A., Vance, M.A., Singireddy, S., Gordon, A.D., Smirnov, A., Vance, M.A., Schoonen, M.A.A., Szilagyi, R.K., et al.(2012). Reduction of Nitrite and Nitrate to Ammonium on Pyrite . Origins of Life and Evolution of Biospheres. 42. (4). p. 275-294.
Giles, Logan J., Grigoropoulos, Alexios, Szilagyi, Robert K.(2011). Electron and Spin Density Topology of the H-Cluster and Its Biomimetic Complexes . European Journal of Inorganic Chemistry. (17). p. 2677-2690.
Giles, L.J., Grigoropoulos, A., Szilagyi, R.K.(2011). Electron and spin density topology of the H-cluster and its biomimetic complexes . European Journal of Inorganic Chemistry. (17). p. 2677-2690.
Grigoropoulos, A., Szilagyi, R.K.(2011). In silico evaluation of proposed biosynthetic pathways for the unique dithiolate ligand of the H-cluster of [FeFe]-hydrogenase . Journal of Computational Chemistry. 32. (15). p. 3194-3206.
Harris, Travis V., Szilagyi, Robert K.(2011). Comparative Assessment of the Composition and Charge State of Nitrogenase FeMo-Cofactor . Inorganic Chemistry. 50. (11). p. 4811-4824.
Harris, T.V., Szilagyi, R.K.(2011). Comparative assessment of the composition and charge state of nitrogenase FeMo-cofactor . Inorganic Chemistry. 50. (11). p. 4811-4824.
Grigoropoulos, Alexios, Szilagyi, Robert K.(2011). In Silico Evaluation of Proposed Biosynthetic Pathways for the Unique Dithiolate Ligand of the H-cluster of [FeFe]-Hydrogenase . Journal of Computational Chemistry. 32. (15). p. 3194-3206.
Che, L., Gardenghi, D.J., Szilagyi, R.K., Minton, T.K.(2011). Production of a biomimetic Fe(I)-S phase on pyrite by atomic hydrogen beam surface reactive scattering . Langmuir. 27. (11). p. 6814-6821.
Vanengelen, M.R., Szilagyi, R.K., Gerlach, R., Lee, B.D., Apel, W.A., Peyton, B.M.(2011). Uranium exerts acute toxicity by binding to pyrroloquinoline quinone cofactor . Environmental Science and Technology. 45. (3). p. 937-942.
VanEngelen, Michael R., Szilagyi, Robert K., Gerlach, Robin, Lee, Brady D., Apel, William A., Peyton, Brent M.(2011). Uranium Exerts Acute Toxicity by Binding to Pyrroloquinoline Quinone Cofactor . Environmental Science &amp; Technology. 45. (3). p. 937-942.
Che, Li, Gardenghi, David J., Szilagyi, Robert K., Minton, Timothy K.(2011). Production of a Biomimetic Fe-(I)-S Phase on Pyrite by Atomic Hydrogen Beam Surface Reactive Scattering . Langmuir. 27. (11). p. 6814-6821.
Grigoropoulos, A., Szilagyi, R.K.(2010). Evaluation of biosynthetic pathways for the unique dithiolate ligand of the FeFe hydrogenase H-cluster . Journal of Biological Inorganic Chemistry. 15. (8). p. 1177-1182.
Grigoropoulos, Alexios, Szilagyi, Robert K.(2010). Evaluation of biosynthetic pathways for the unique dithiolate ligand of the FeFe hydrogenase H-cluster . Journal of Biological Inorganic Chemistry. 15. (8). p. 1177-1182.
Tenderholt, A.L., Wang, J.-J., Szilagyi, R.K., Holm, R.H., Hodgson, K.O., Hedman, B., Solomon, E.I.(2010). Sulfur K-edge X-ray absorption spectroscopy and density functional calculations on Mo(IV) and Mo(VI)=O Bis-dithiolenes: Insights into the mechanism of oxo transfer in DMSO reductase and related functional analogues . Journal of the American Chemical Society. 132. (24). p. 8359-8371.
Tenderholt, Adam L., Wang, Jun-Jieh, Szilagyi, Robert K., Holm, Richard H., Hodgson, Keith O., Hedman, Britt, Solomon, Edward I.(2010). Sulfur K-Edge X-ray Absorption Spectroscopy and Density Functional Calculations on Mo(IV) and Mo(VI)=O Bis-dithiolenes: Insights into the Mechanism of Oxo Transfer in DMSO Reductase and Related Functional Analogues . Journal of the American Chemical Society. 132. (24). p. 8359-8371.
Grigoropoulos, Alexios G., Szilagyi, Robert K.(2010). Theoretical evaluation of biosynthetic pathways for the unique dithiolate ligand of the H-cluster in [FeFe]-hydrogenases . Abstracts of Papers of the American Chemical Society. 239.
Edwards, Ethan J., Giles, Logan J., Grigoropoulos, Alexios G., Szilagyi, Robert K.(2009). Inorganic synthesis of biomimetic Fe - S clusters that resemble the H-cluster of Fe-only hydrogenases . Abstracts of Papers of the American Chemical Society. 237.
Holman, Karen L. McFarlane, Harris, Travis V., Szilagyi, Robert K.(2009). Electronic structural investigations of Ru-containing anticancer prodrugs using XANES and DFT . Abstracts of Papers of the American Chemical Society. 237.
Harris, T.V., Szilagyi, R.K., McFarlane Holman, K.L.(2009). Electronic structural investigations of ruthenium compounds and anticancer prodrugs . Journal of Biological Inorganic Chemistry. 14. (6). p. 891-898.
Harris, Travis V., Szilagyi, Robert K., Holman, Karen L. McFarlane(2009). Electronic structural investigations of ruthenium compounds and anticancer prodrugs . Journal of Biological Inorganic Chemistry. 14. (6). p. 891-898.
Mulder, David W., Ortillo, Danilo O., Gardenghi, David J., Naumov, Anatoli V., Ruebush, Shane S., Szilagyi, Robert K., Huynh, BoiHanh, Broderick, Joan B., Peters, John W.(2009). Activation of HydA(Delta EFG) Requires a Preformed [4Fe-4S] Cluster . Biochemistry. 48. (26). p. 6240-6248.
Kirtley, John David, Szilagyi, Robert K.(2009). First principle simulations of coordination compounds with thermochromic behavior . Abstracts of Papers of the American Chemical Society. 237.
Rokhsana, Dalia, Dooley, David M., Szilagyi, Robert K.(2009). Impact of metal, Tyr-Cys crosslink and the outer-sphere residues on the geometric and electronic structures for the catalytic site in galactose oxidase . Abstracts of Papers of the American Chemical Society. 237. p. 587.
Grigoropoulos, Alexios G., Giles, Logan J., Szilagyi, Robert K.(2009). Level of theory dependence of the ground state electronic structures of biomimetic [2Fe]-clusters of the H-cluster . Abstracts of Papers of the American Chemical Society. 237.
Giles, Logan J., Grigoropoulos, Alexios G., Szilagyi, Robert K.(2009). Multiedge X-ray absorption spectroscopic characterization of biomimetic analogs of the H-cluster of Fe-only hydrogenases . Abstracts of Papers of the American Chemical Society. 237.
Gardenghi, David J., Douglas, Trevor, Szilagyi, Robert K.(2009). Multiedge XAS investigation of Fe-S minerals, nanoparticles, and clusters . Abstracts of Papers of the American Chemical Society. 237.
Burbank, Katherine, Walker, Ethan, Livinghouse, Tom, Szilagyi, Robert K.(2009). Molecular mechanism and origin of enantioselectivity in intramolecular alkene hydroamination catalyzed by Group III metal with thiophosphinic amidate ligands . Abstracts of Papers of the American Chemical Society. 237.
Mankad, N.P., Antholine, W.E., Szilagyi, R.K., Peters, J.C.(2009). Three-coordinate copper(I)amido and aminyl radical complexes . Journal of the American Chemical Society. 131. (11). p. 3878-3880.
Mankad, Neal P., Antholine, William E., Szilagyi, Robert K., Peters, Jonas C.(2009). Three-Coordinate Copper(I) Amido and Aminyl Radical Complexes . Journal of the American Chemical Society. 131. (11). p. 3878-+.
Mulder, D.W., Ortillo, D.O., Gardenghi, D.J., Naumov, A.V., Ruebush, S.S., Szilagyi, R.K., Huynh, B., Broderick, J.B., Peters, J.W.(2009). Activation of HydAΔEFG requires a preformed [4Fe-4S] cluster . Biochemistry. 48. (26). p. 6240-6248.
Harris, Travis V., Szilagyi, Robert K.(2009). What do the sulfides know about FeMo-co? . Abstracts of Papers of the American Chemical Society. 237.
Szilagyi, Robert K.(2008). PHYS 296-Probing noninnocent ligands in organometallic chemistry . Abstracts of Papers of the American Chemical Society. 236.
Harkins, S.B., Mankad, N.P., Miller, A.J.M., Szilagyi, R.K., Peters, J.C.(2008). Probing the electronic structures of [CU<inf>2</inf>(μ-XR <inf>2</inf>)]<sup>n+</sup> diamond cores as a function of the bridging X atom (X = N or P) and charge (n = 0, 1, 2) . Journal of the American Chemical Society. 130. (11). p. 3478-3485.
Harkins, Seth B., Mankad, Neal P., Miller, Alexander J. M., Szilagyi, Robert K., Peters, Jonas C.(2008). Probing the electronic structures of [Cu(2)(mu-XR(2))](n+) diamond cores as a function of the bridging X atom (X = N or P) and charge (n=0, 1, 2) . Journal of the American Chemical Society. 130. (11). p. 3478-3485.
Schenk, G., Peralta, R.A., Batista, S.C., Bortoluzzi, A.J., Szpoganicz, B., Dick, A.K., Herrald, P., Hanson, G.R., Szilagyi, R.K., Riley, M.J., et al.(2008). Probing the role of the divalent metal ion in uteroferrin using metal ion replacement and a comparison to isostructural biomimetics . Journal of Biological Inorganic Chemistry. 13. (1). p. 139-155.
Schenk, Gerhard, Peralta, Rosely A., Batista, Suzana Cimara, Bortoluzzi, Adailton J., Szpoganicz, Bruno, Dick, Andrew K., Herrald, Paul, Schenk, Gerhard, Peralta, Rosely A., Batista, Suzana Cimara, et al.(2008). Probing the role of the divalent metal ion in uteroferrin using metal ion replacement and a comparison to isostructural biomimetics . Journal of Biological Inorganic Chemistry. 13. (1). p. 139-155.
Adhikari, Debashis, Mossin, Susanne, Basuli, FaIguni, Huffman, John C., Szilagyi, Robert K., Meyer, Karsten, Mindiola, Daniel J.(2008). Structural, spectroscopic, and theoretical elucidation of a redox-active pincer-type ancillary applied in catalysis . Journal of the American Chemical Society. 130. (11). p. 3676-3682.
Rokhsana, D., Dooley, D.M., Szilagyi, R.K.(2008). Systematic development of computational models for the catalytic site in galactose oxidase: Impact of outer-sphere residues on the geometric and electronic structures . Journal of Biological Inorganic Chemistry. 13. (3). p. 371-383.
Rokhsana, Dalia, Dooley, David M., Szilagyi, Robert K.(2008). Systematic development of computational models for the catalytic site in galactose oxidase: impact of outer-sphere residues on the geometric and electronic structures . Journal of Biological Inorganic Chemistry. 13. (3). p. 371-383.
Boysen, R.B., Szilagyi, R.K.(2008). Development of palladium L-edge X-ray absorption spectroscopy and its application for chloropalladium complexes . Inorganica Chimica Acta. 361. (4). p. 1047-1058.
Boysen, Ryan B., Szilagyi, Robert K.(2008). Development of palladium L-edge X-ray absorption spectroscopy and its application for chloropalladium complexes . Inorganica Chimica Acta. 361. (4). p. 1047-1058.
Pandey, A.S., Harris, T.V., Giles, L.J., Peters, J.W., Szilagyi, R.K.(2008). Dithiomethylether as a ligand in the hydrogenase H-cluster . Journal of the American Chemical Society. 130. (13). p. 4533-4540.
Pandey, Arti S., Harris, Travis V., Giles, Logan J., Peters, John W., Szilagyi, Robert K.(2008). Dithiomethylether as a ligand in the hydrogenase H-cluster . Journal of the American Chemical Society. 130. (13). p. 4533-4540.
Tenderholt, Adam L., Szilagyi, Robert K., Holm, Richard H., Hodgson, Keith O., Hedman, Britt, Solomon, Edward I.(2008). Electronic control of the &quot;Bailar Twist&quot; in formally d(0)-d(2) molybdenum tris(dithiolene) complexes: A sulfur K-edge X-ray absorption spectroscopy and density functional theory study . Inorganic Chemistry. 47. (14). p. 6382-6392.
Leung, B.O., Jalilehvand, F., Szilagyi, R.K.(2008). Electronic structure of transition metal-cysteine complexes from X-ray absorption spectroscopy . Journal of Physical Chemistry B. 112. (15). p. 4770-4778.
Tenderholt, A.L., Szilagyi, R.K., Holm, R.H., Hodgson, K.O., Hedman, B., Solomon, E.I.(2008). Electronic control of the "bailar twist" in formally d 0-d2 molybdenum tris(dithiolene) complexes: A sulfur K-edge X-ray absorption spectroscopy and density functional theory study . Inorganic Chemistry. 47. (14). p. 6382-6392.
Leung, Bonnie O., Jalilehvand, Farideh, Szilagyi, Robert K.(2008). Electronic structure of transition metal - Cysteine complexes from X-ray absorption Spectroscopy . Journal of Physical Chemistry B. 112. (15). p. 4770-4778.
Tenderholt, Adam L., Szilagyi, Robert K., Holm, Richard H., Hodgson, Keith O., Hedman, Britt, Solomon, Edward I.(2008). INOR 566-Sulfur K-edge X-ray absorption spectroscopic and density functional theory studies of metal bis- and tris-dithiolene complexes . Abstracts of Papers of the American Chemical Society. 236.
Adhikari, D., Mossin, S., Basuli, F., Huffman, J.C., Szilagyi, R.K., Meyer, K., Mindiola, D.J.(2008). Structural, spectroscopic, and theoretical elucidation of a redox-active pincer-type ancillary applied in catalysis . Journal of the American Chemical Society. 130. (11). p. 3676-3682.
Frank, Patrick, Benfatto, Maurizio, Szilagyi, Robert K., D&#39;Angelo, Paola, Frank, Patrick, Benfatto, Maurizio, Szilagyi, Robert K., D&#39;Angelo, Paola, Della Longa, Stefano, Hodgson, Keith O.(2007). The solution structure of [Cu(aq)](2+) and its implications for rack-induced bonding in blue copper protein active sites (vol 44, pg 1922, 2005) . Inorganic Chemistry. 46. (18). p. 7684.
Harris, Travis V., Holman, Karen L. McFarlane, Szilagyi, Robert K., Harris, Travis V., Holman, Karen L. McFarlane, Szilagyi, Robert K.(2007). X-ray absorption and density functional study of the anticancer drug NAMI-A and related compounds . Abstracts of Papers of the American Chemical Society. 233. p. 94.
Szilagyi, Robert K.(2007). Toward the development of the catalytic wave function of FeFe-hydrogenases . Abstracts of Papers of the American Chemical Society. 233. p. 254.
Szilagyi, Robert K.(2007). Development of Pd L-edge X-ray absorption spectroscopy and its application to chloropalladium complexes . Abstracts of Papers of the American Chemical Society. 233. p. 213.
Adhikari, Debashis, Basuli, Falguni, Szilagyi, Robert K., Huffman, John C., Mindiola, Daniel J., Adhikari, Debashis, Basuli, Falguni, Szilagyi, Robert K., Huffman, John C., Mindiola, Daniel J.(2007). Late transition metal chemistry supported by a rigid PNP pincer-type ligand . Abstracts of Papers of the American Chemical Society. 233. p. 229.
Tenderholt, A.L., Szilagyi, R.K., Holm, R.H., Hodgson, K.O., Hedman, B., Solomon, E.I., Tenderholt, A.L., Szilagyi, R.K., Holm, R.H., Hodgson, K.O., et al.(2007). Sulfur K-edge XAS of W<sup>V</sup>{double bond, long}O vs. Mo<sup>V</sup>{double bond, long}O bis(dithiolene) complexes: Contributions of relativistic effects to electronic structure and reactivity of tungsten enzymes . Journal of Inorganic Biochemistry. 101. (11-12). p. 1594-1600.
Sarangi, R., George, S.D., Rudd, D.J., Szilagyi, R.K., Ribas, X., Rovira, C., Sarangi, R., George, S.D., Rudd, D.J., Szilagyi, R.K., et al.(2007). 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 . Journal of the American Chemical Society. 129. (8). p. 2316-2326.
Tenderholt, Adam L., Szilagyi, Robert K., Holm, Richard H., Hodgson, Keith ., Hedman, Britt, Solomon, Edward ., Tenderholt, Adam L., Szilagyi, Robert K., Holm, Richard H., Hodgson, Keith ., et al.(2007). Sulfur K-edge XAS of W-V=O vs. Mo-V=O bis(dithiolene) complexes: Contributions of relativistic effects to electronic structure and reactivity of tungsten enzymes . Journal of Inorganic Biochemistry. 101. (11-12). p. 1594-1600.
Sarangi, Ritimukta, George, Serena DeBeer, Rudd, Deanne Jackson, Szilagyi, Robert K., Ribas, Xavi, Sarangi, Ritimukta, George, Serena DeBeer, Rudd, Deanne Jackson, Szilagyi, Robert K., Ribas, Xavi, et al.(2007). 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 . Journal of the American Chemical Society. 129. (8). p. 2316-2326.
Frank, P., Benfatto, M., Szilagyi, R.K., D&#39;Angelo, P., Della Longa, S., Hodgson, K.O.(2007). Erratum: The solution structure of [Cu(aq)]2+ and its implications for rack-induced bonding in blue copper protein active sites (Inorganic Chemistry (2005) 44 (1922-1933)) . Inorganic Chemistry. 46. (18).
Sarma, R., Mulder, D.W., Brecht, E., Szilagyi, R.K., Sarma, R., Mulder, D.W., Brecht, E., Szilagyi, R.K., Seefeldt, L.C., Tsuruta, H., et al.(2007). Probing the MgATP-bound conformation of the nitrogenase Fe protein by solution small-angle X-ray scattering . Biochemistry. 46. (49). p. 14058-14066.
Sarma, Ranjana, Mulder, David W., Brecht, Eric, Szilagyi, Robert K., Seefeldt, Lance C., Tsuruta, Hiro, Peters, John W.(2007). Probing the MgATP-bound conformation of the nitrogenase Fe protein by solution small-angle X-ray scattering . Biochemistry. 46. (49). p. 14058-14066.
Sen, S., Krishnakumar, A., McClead, J., Johnson, M.K., Seefeldt, L.C., Szilagyi, R.K., Peters, J.W.(2006). Insights into the role of nucleotide-dependent conformational change in nitrogenase catalysis: Structural characterization of the nitrogenase Fe protein Leu127 deletion variant with bound MgATP . Journal of Inorganic Biochemistry. 100. (5-6). p. 1041-1052.
Peters, JW, Szilagyi, RK, Peters, JW, Szilagyi, RK(2006). Exploring new frontiers of nitrogenase structure and mechanism . Current Opinion in Chemical Biology. 10. (2). p. 101-108.
Sen, S, Krishnakumar, A, Sen, S, Krishnakumar, A, McClead, J, Johnson, MK, Seefeldt, LC, Szilagyi, RK, Peters, JW(2006). Insights into the role of nucleotide-dependent conformational change in nitrogenase catalysis: Structural characterization of the nitrogenase Fe protein Leu127 deletion variant with bound MgATP . Journal of Inorganic Biochemistry. 100. (5-6). p. 1041-1052.
Peters, J.W., Szilagyi, R.K.(2006). Exploring new frontiers of nitrogenase structure and mechanism . Current Opinion in Chemical Biology. 10. (2). p. 101-108.
Szilagyi, Robert K., Szilagyi, Robert K., Winslow, Mark A.(2006). On the accuracy of density functional theory for iron - Sulfur clusters . Journal of Computational Chemistry. 27. (12). p. 1385-1397.
Szilagyi, R.K., Szilagyi, R.K., Winslow, M.A.(2006). On the accuracy of density functional theory for iron-sulfur clusters . Journal of Computational Chemistry. 27. (12). p. 1385-1397.
Szilagyi, Robert K., Szilagyi, Robert K., Winslow, Mark A.(2006). On the accuracy of density functional theory for iron-sulfur clusters . Abstracts of Papers of the American Chemical Society. 231.
Schwab, D.E., Schwab, D.E., Tard, C., Brecht, E., Peters, J.W., Pickett, C.J., Szilagyi, R.K.(2006). On the electronic structure of the hydrogenase H-cluster . Chemical Communications. (35). p. 3696-3698.
Schwab, David E., Schwab, David E., Tard, Cedric, Brecht, Eric, Peters, John W., Pickett, Christopher J., Szilagyi, Robert K.(2006). On the electronic structure of the hydrogenase H-cluster . Chemical Communications. (35). p. 3696-3698.
Rokhsana, Dalia, Dooley, David M., Szilagyi, Robert K.(2006). Structure of the oxidized active site of galactose oxidase from realistic in silico models . Journal of the American Chemical Society. 128. (49). p. 15550-15551.
Rokhsana, D., Dooley, D.M., Szilagyi, R.K.(2006). Structure of the oxidized active site of galactose oxidase from realistic in silico models . Journal of the American Chemical Society. 128. (49). p. 15550-15551.
Peters, J.W., Szilagyi, R.K., Naumov, A., Douglas, T., Peters, J.W., Szilagyi, R.K., Naumov, A., Douglas, T.(2006). A radical solution for the biosynthesis of the H-cluster of hydrogenase . FEBS Letters. 580. (2). p. 363-367.
Peters, JW, Szilagyi, RK, Naumov, A, Douglas, T(2006). A radical solution for the biosynthesis of the H-cluster of hydrogenase . Febs Letters. 580. (2). p. 363-367.
Szilagyi, Robert K., Schwab, David E., Pickett, Christopher J., Tard, Cedric, Peters, John W., Brecht, Eric(2006). INOR 880-Delocalized electronic structure of hydrogenase H-cluster probed by X-ray absorption spectroscopy and density functional theory . Abstracts of Papers of the American Chemical Society. 232.
Peters, John W., Szilagyi, Robert K., Naumov, Anatoli(2006). A radical solution for the biosynthesis of the H-cluster of hydrogenase with relevance to prebiotic chemistry . Astrobiology. 6. (1). p. 237.
Mulder, DW, Szilagyi, RK(2005). Molecular mechanical modeling of iron-sulfur metalloproteins I: rubredoxins . Abstracts of Papers of the American Chemical Society. 229. p. U1003.
Szilagyi, RK, Schwab, DE(2005). Sulfur K-edge X-ray absorption spectroscopy as an experimental probe for S-nitroso proteins . Biochemical and Biophysical Research Communications. 330. (1). p. 60-64.
Ananikov, V.P., Szilagyi, R., Morokuma, K., Musaev, D.G.(2005). Can steric effects induce the mechanism switch in the rhodium-catalyzed imine boration reaction? a density functional and ONIOM study . Organometallics. 24. (8). p. 1938-1946.
Ananikov, VP, Szilagyi, R, Morokuma, K, Musaev, DG(2005). Can steric effects induce the mechanism switch in the rhodium-catalyzed imine boration reaction? A density functional and ONIOM study . Organometallics. 24. (8). p. 1938-1946.
Solomon, E.I., Hedman, B., Hodgson, K.O., Dey, A., Szilagyi, R.K.(2005). Ligand K-edge X-ray absorption spectroscopy: Covalency of ligand-metal bonds . Coordination Chemistry Reviews. 249. (1-2). p. 97-129.
Solomon, EI, Hedman, B, Hodgson, KO, Dey, A, Szilagyi, RK(2005). Ligand K-edge X-ray absorption spectroscopy: covalency of ligand-metal bonds . Coordination Chemistry Reviews. 249. (1-2). p. 97-129.
Szilagyi, R.K., Schwab, D.E.(2005). Sulfur K-edge X-ray absorption spectroscopy as an experimental probe for S-nitroso proteins . Biochemical and Biophysical Research Communications. 330. (1). p. 60-64.
Schwab, DE, Szilagyi, RK, Luchsinger, BP, Singel, DJ(2005). Sulfur K-edge X-ray absorption spectroscopy as an experimental probe for S-nitroso proteins . Abstracts of Papers of the American Chemical Society. 230. p. U605.
Frank, P., Benfatto, M., Szilagyi, R.K., D&#39;Angelo, P., Della Longa, S., Hodgson, K.O.(2005). The solution structure of [Cu(aq)]<sup>2+</sup> and its implications for rack-induced bonding in blue copper protein active sites . Inorganic Chemistry. 44. (6). p. 1922-1933.
Frank, P, Benfatto, M, Szilagyi, RK, D&#39;Angelo, P, Della Longa, S, Hodgson, KO(2005). The solution structure of [Cu(aq)](2+) and its implications for rack-induced bonding in blue copper protein active . Inorganic Chemistry. 44. (6). p. 1922-1933.
Solomon, E.I., Szilagyi, R.K., DeBeer George, S., Basumallick, L.(2004). Electronic Structures of Metal Sites in Proteins and Models: Contributions to Function in Blue Copper Proteins . Chemical Reviews. 104. (2). p. 419-458.
Szilagyi, R.K., Frank, P., George, S.D., Hedman, B., Hodgson, K.O.(2004). High covalence in CuSO<inf>4</inf> and the radicalization of sulfate: An X-ray absorption and density functional study . Inorganic Chemistry. 43. (26). p. 8318-8329.
Szilagyi, RK, Frank, P, George, SD, Hedman, B, Hodgson, KO(2004). High covalence in CuSO4 and the radicalization of sulfate: An X-ray absorption and density functional study . Inorganic Chemistry. 43. (26). p. 8318-8329.
Solomon, EI, Szilagyi, RK, George, SD, Basumallick, L(2004). Electronic structures of metal sites in proteins and models: Contributions to function in blue copper proteins . Chemical Reviews. 104. (2). p. 419-458.
Szilagyi, R.K., Bryngelson, P.A., Maroney, M.J., Hedman, B., Hodgson, K.O., Solomon, E.I.(2004). S K-Edge X-ray Absorption Spectroscopic Investigation of the Ni-Containing Superoxide Dismutase Active Site: New Structural Insight into the Mechanism . Journal of the American Chemical Society. 126. (10). p. 3018-3019.
Szilagyi, RK, Bryngelson, PA, Maroney, MJ, Hedman, B, Hodgson, KO, Solomon, EI(2004). S K-edge X-ray absorption spectroscopic investigation of the Ni-containing superoxide dismutase active site: New structural insight into the mechanism . Journal of the American Chemical Society. 126. (10). p. 3018-3019.
Szabo, M.J., Szilagyi, R.K., Bencze, L.(2003). Density functional studies of [(alkoxy-carbonyl)methyl]cobalt tricarbonyl triphenylphosphine complexes: An α-ester η3-coordination . Inorganica Chimica Acta. 344. p. 158-168.
Szabo, MJ, Szilagyi, RK, Bencze, L(2003). Density functional studies of [(alkoxy-carbonyl)methyl]cobalt tricarbonyl triphenylphosphine complexes: an alpha-ester eta(3)-coordination . Inorganica Chimica Acta. 344. p. 158-168.
Szilagyi, R.K., Lim, B.S., Glaser, T., Holm, R.H., Hedman, B., Hodgson, K.O., Solomon, E.I.(2003). Description of the ground state wave functions of Ni dithiolenes using sulfur K-edge x-ray absorption spectroscopy . Journal of the American Chemical Society. 125. (30). p. 9158-9169.
George, S.D., Basumallick, L., Szilagyi, R.K., Randall, D.W., Hill, M.G., Nersissian, A.M., Valentine, J.S., Hedman, B., Hodgson, K.O., Solomon, E.I.(2003). Spectroscopic investigation of stellacyanin mutants: Axial ligand interactions at the blue copper site . Journal of the American Chemical Society. 125. (37). p. 11314-11328.
Basumallick, L., Szilagyi, R.K., Zhao, Y., Shapleigh, J.P., Scholes, C.P., Solomon, E.I.(2003). Spectroscopic Studies of the Met182Thr Mutant of Nitrite Reductase: Role of the Axial Ligand in the Geometric and Electronic Structure of Blue and Green Copper Sites . Journal of the American Chemical Society. 125. (48). p. 14784-14792.
Palmer, A.E., Szilagyi, R.K., Cherry, J.R., Jones, A., Xu, F., Solomon, E.I.(2003). Spectroscopic characterization of the Leu513His variant of fungal laccase: Effect of increased axial ligand interaction on the geometric and electronic structure of the type 1 Cu site . Inorganic Chemistry. 42. (13). p. 4006-4017.
Szilagyi, RK, Lim, BS, Glaser, T, Holm, RH, Hedman, B, Hodgson, KO, Solomon, EI(2003). Description of the ground state wave functions of Ni dithiolenes using sulfur K-edge X-ray absorption spectroscopy . Journal of the American Chemical Society. 125. (30). p. 9158-9169.
Szilagyi, R.K., Metz, M., Solomon, E.I.(2002). Spectroscopic calibration of modern density functional methods using [CuCl<inf>4</inf>]<sup>2-</sup> . Journal of Physical Chemistry A. 106. (12). p. 2994-3007.
Szilagyi, R.K., Musaev, D.G., Morokuma, K.(2002). Hydrogen scrambling in [(C<inf>5</inf>Me<inf>5</inf>)Os(dmpm)(CH<inf>3</inf>)H]<sup>+</sup>. A density functional and ONIOM study . Organometallics. 21. (3). p. 555-564.
Szilagyi, R.K., Solomon, E.I.(2002). Electronic structure and its relation to function in copper proteins . Current Opinion in Chemical Biology. 6. (2). p. 250-258.
George, S.D., Metz, M., Szilagyi, R.K., Wang, H., Cramer, S.P., Lu, Y., Tolman, W.B., Hedman, B., Hodgson, K.O., Solomon, E.I.(2001). A quantitative description of the ground-state wave function of CuA by x-ray absorption spectroscopy: Comparison to plastocyanin and relevance to electron transfer . Journal of the American Chemical Society. 123. (24). p. 5757-5767.
Szilagyi, R.K., Musaev, D.G., Morokuma, K.(2001). Theoretical studies of biological nitrogen fixation. I. Density functional modeling of the Mo-Site of the FeMo-Cofactor . Inorganic Chemistry. 40. (4). p. 766-775.
Szab&#243;, M., Szil&#225;gyi, R., Bencze, L., Boese, R., Zucchi, C., Caglioti, L., P&#225;lyi, G.(2000). Diastereoselection through chiral conformations . Enantiomer. 5. (6). p. 549-559.
Szilagyi, R.K., Musaev, D.G., Morokuma, K.(2000). Theoretical studies of biological nitrogen fixation. Part II. Hydrogen bonded networks as possible reactant and product channels . Journal of Molecular Structure: THEOCHEM. 506. p. 131-146.
Szab&#243;, M.J., Szil&#225;gyi, R.K., Unaleroglu, C., Bencze, L.(1999). DTMM and COSMIC molecular mechanics parameters for alkylsilanes . Journal of Molecular Structure: THEOCHEM. 490. (1-3). p. 219-232.
Szab&#243;, M.J., Szil&#225;gyi, R.K., Bencze, L.(1998). DTMM/COSMIC molecular mechanics parameters for alkylphosphines . Journal of Molecular Structure: THEOCHEM. 427. (1-3). p. 55-64.
Szilagyi, R.K., Frenking, G.(1997). Structure and bonding of the isoelectronic hexacarbonyls [Hf(CO)<inf>6</inf>]<sup>2-</sup>, [Ta(CO)<inf>6</inf>]<sup>-</sup>, W(CO)<inf>6</inf>, [Re(CO)<inf>6</inf>]<sup>+</sup>, [Os(CO)<inf>6</inf>]<sup>2+</sup>, and [Ir(CO)<inf>6</inf>]<sup>3+</sup>: A theoretical study . Organometallics. 16. (22). p. 4807-4815.
Bencze, L., Szil&#225;gyi, R.(1995). Structure and reactivity of metathesis-active tungsta-carbenes . Journal of Organometallic Chemistry. 505. (1). p. 81-83.
Bencze, L., Szilagyi, R.(1994). III. Modelling of the "well-defined" carbenes. Molecular mechanical studies on the olefin metathesis reaction . Journal of Organometallic Chemistry. 475. (1-2). p. 183-192.
Bencze, L., Szilagyi, R.(1994). Molecular mechanical studies on olefin metathesis reaction. Part 2: Modelling of {W[C(CH<inf>2</inf>)<inf>3</inf>CH<inf>2</inf>] (OCH<inf>2</inf>-t-Bu)<inf>2</inf>Br<inf>2</inf>}<inf>2</inf> and W[C(CH<inf>2</inf>)<inf>3</inf>CH<inf>2</inf>] (OCH<inf>2</inf>-t-Bu)<inf>2</inf>Br<inf>2</inf> ·GaBr<inf>3</inf> . Journal of Molecular Catalysis. 90. (1-2). p. 157-170.
Bencze, L., Szilagyi, R.(1994). Molecular mechanical studies on the olefin metathesis reaction. I. Development and evaluation of tungsten carbene parameters: METMOD1 . Journal of Organometallic Chemistry. 465. (1-2). p. 211-219.
KRISTOF, T, SALAMON, T, SZILAGYI, R(1992). APPLICATION OF GIBBS FREE-ENERGY MINIMIZATION FOR THE DETERMINATION OF ELECTROCHEMICAL EQUILIBRIA IN MULTICOMPONENT MULTIPHASE AQUEOUS SYSTEMS . Hungarian Journal of Industrial Chemistry. 20. (1). p. 45-50.
Bencze, L., Szilagyi, R.(1992). Molecular mechanics studies on the stereoselectivity of WCl6/SnMe4-catalyzed ring-opening polymerization of norbornene . Journal of Molecular Catalysis. 76. (1-3). p. 145-156.
BENCZE, L, SZILAGYI, R(1992). MOLECULAR MECHANICS STUDIES ON THE STEREOSELECTIVITY OF WCL6/SNME4-CATALYZED RING-OPENING POLYMERIZATION OF NORBORNENE . Journal of Molecular Catalysis. 76. (1-3). p. 145-156.
BOOK CHAPTER
Harris, Travis V., Szilagyi, Robert K.(2011). Nitrogenase Structure and Function Relationships by Density Functional Theory . Nitrogen Fixation: Methods and Protocols. 766. p. 267-291.
BOOK
Harris, T.V., Szilagyi, R.K.(2011). Nitrogenase structure and function relationships by density functional theory . Methods in Molecular Biology. 766. p. 267-291.
Peters, J. W., Sarma, R., Mulder, D. W., Tsuruta, H., Szilagyi, R. K., Seefeldt, L. C.(2008). THE ROLE OF IRON PROTEIN-NUCLEOTIDE INTERACTION AND CONFORMATIONAL CHANGE IN NITROGENASE CATALYSIS . Biological Nitrogen Fixation: Towards Poverty Alleviation through Sustainable Agriculture. 42. p. 335-338.
B&#246;hme, U., Schluttig, B., Szil&#225;gyi, R.K.(2008). Development of Force Field Parameters for Amino-Substituted Organodisilanes . Organosilicon Chemistry I: From Molecules to Materials. p. 277-281.
OTHER
Sen, S., Krishnakumar, A., McClead, J., Johnson, M. K., Sen, S., Krishnakumar, A., McClead, J., Johnson, M. K., Seefeldt, L. C., Szilagyi, R. K., et al.(2006). 2C8V: Insights into the role of nucleotide-dependent conformational change in nitrogenase catalysis: Structural characterization of the nitrogenase Fe protein Leu127 deletion variant with bound MgATP . Worldwide Protein Data Bank.