R. Szilagyi

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Electronic structures of metal sites in proteins and models: contributions to function in blue copper proteins.

Robert K Szilagyi, E. Solomon, Edward I Solomon, 2004, Chemical reviews.

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.

K. Hodgson, C. Rovira, B. Hedman, 2007, Journal of the American Chemical Society.

Electronic control of the "Bailar twist" in formally d0-d2 molybdenum tris(dithiolene) complexes: a sulfur K-edge X-ray absorption spectroscopy and density functional theory study.

Adam L. Tenderholt, K. Hodgson, B. Hedman, 2008, Inorganic chemistry.

Molecular Mechanical Modeling of the Metathesis-Active Tungsta-Carbenes

R. Szilagyi, L. Bencze, 1998 .

The positions of inner hydroxide groups and aluminium ions in exfoliated kaolinite as indicators of the external chemical environment.

R. Kurdi, R. Szilagyi, A. Táborosi, 2014, Physical chemistry chemical physics : PCCP.

Electron and Spin Density Topology of the H‐Cluster and Its Biomimetic Complexes

R. Szilagyi, A. Grigoropoulos, L. Giles, 2011 .

Multi-edge X-ray absorption spectroscopy. 1. X-ray absorption near-edge structure analysis of a biomimetic model of FeFe-hydrogenase.

R. Szilagyi, A. Grigoropoulos, L. Giles, 2012, The journal of physical chemistry. A.

On the electronic structure of the hydrogenase H-cluster.

J. W. Peters, C. Pickett, R. Szilagyi, 2006, Chemical communications.

A mononuclear Fe(III) single molecule magnet with a 3/2↔5/2 spin crossover.

M. Pink, F. Heinemann, D. Mindiola, 2012, Journal of the American Chemical Society.

Natural selection based on coordination chemistry: computational assessment of [4Fe–4S]-maquettes with non-coded amino acids

S. McGlynn, E. Shepard, R. Szilagyi, 2019, Interface Focus.

Exploring new frontiers of nitrogenase structure and mechanism.

J. W. Peters, R. Szilagyi, 2006, Current opinion in chemical biology.

A radical solution for the biosynthesis of the H‐cluster of hydrogenase

J. W. Peters, T. Douglas, R. Szilagyi, 2006, FEBS letters.

Surface Characterization of Mechanochemically Modified Exfoliated Halloysite Nanoscrolls.

T. Juzsakova, J. Kristóf, E. Horváth, 2017, Langmuir : the ACS journal of surfaces and colloids.

Evaluation of biosynthetic pathways for the unique dithiolate ligand of the FeFe hydrogenase H-cluster

R. Szilagyi, A. Grigoropoulos, 2010, JBIC Journal of Biological Inorganic Chemistry.

Electronic Control of the ‘Bailar Twist’ in Formally d0-d2 Molybdenum tris(dithiolene) Complexes: A Sulfur K-edge XAS and DFT Study

Britt, Adam L. Tenderholt, K. Hodgson, 2009 .

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.

Adam L. Tenderholt, K. Hodgson, B. Hedman, 2010, Journal of the American Chemical Society.

How Chemical Environment Activates Anthralin and Molecular Oxygen for Direct Reaction.

R. Szilagyi, J. DuBois, E. Ellis, 2019, The Journal of organic chemistry.

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.

R. Szilagyi, K. Fujisawa, Ayaka Kuboniwa, 2016, Acta crystallographica. Section C, Structural chemistry.

Comparison of thallium(I) complexes with mesityl-substituted tris(pyrazolyl)hydroborate ligands, [Tl{HB(3-Ms-5-Mepz)3}] and [Tl{HB(3-Ms-5-Mepz)2(3-Me-5-Mspz)}].

R. Szilagyi, K. Fujisawa, Masaya Shimizu, 2016, Acta crystallographica. Section C, Structural chemistry.

Activation of HydA Δ EFG Requires a Preformed [ 4 Fe-4 S ] Cluster †

J. W. Peters, David W. Mulder, J. Broderick, 2009 .

Conversion of carbon dioxide to oxalate by α-ketocarboxylatocopper(II) complexes.

R. Szilagyi, K. Fujisawa, Yui Morishima, 2014, Inorganic chemistry.

Theoretical studies of biological nitrogen fixation. I. Density functional modeling of the Mo-site of the FeMo-cofactor.

K. Morokuma, D. Musaev, R. Szilagyi, 2001, Inorganic chemistry.

Production of a biomimetic Fe(I)-S phase on pyrite by atomic hydrogen beam surface reactive scattering.

D. Gardenghi, T. Minton, R. Szilagyi, 2011, Langmuir : the ACS journal of surfaces and colloids.

Kaolins of high iron-content as photocatalysts: Challenges of acidic surface modifications and mechanistic insights

J. Kristóf, E. Horváth, V. Vágvölgyi, 2020 .

Radical S-adenosylmethionine maquette chemistry: Cx3Cx2C peptide coordinated redox active [4Fe–4S] clusters

V. Copié, J. Broderick, Jacquelyn Miller, 2019, JBIC Journal of Biological Inorganic Chemistry.

Electronic structural investigations of ruthenium compounds and anticancer prodrugs

Travis V. Harris, R. Szilagyi, Karen L. McFarlane Holman, 2009, JBIC Journal of Biological Inorganic Chemistry.

Sulfur K-edge XAS of WVO vs. MoVO bis(dithiolene) complexes: contributions of relativistic effects to electronic structure and reactivity of tungsten enzymes.

Adam L. Tenderholt, K. Hodgson, B. Hedman, 2007, Journal of inorganic biochemistry.

Compositional, structural, and surface characterization of heat-treated halloysite samples: Influence of surface treatment on photochemical activity

J. Kristóf, E. Horváth, V. Vágvölgyi, 2021 .

Mechanical Properties of Zeolite-Templated Carbons from Approximate Density Functional Theory Calculations

S. Irle, H. Nishihara, R. Szilagyi, 2023, Carbon Reports.

Three-coordinate copper(I) amido and aminyl radical complexes.

N. Mankad, J. Peters, W. Antholine, 2009, Journal of the American Chemical Society.

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.

E. Solomon, C. Scholes, J. Shapleigh, 2003, Journal of the American Chemical Society.

Spectroscopic investigation of stellacyanin mutants: axial ligand interactions at the blue copper site.

K. Hodgson, M. Hill, A. Nersissian, 2003, Journal of the American Chemical Society.

Can Steric Effects Induce the Mechanism Switch in the Rhodium-Catalyzed Imine Boration Reaction? A Density Functional and ONIOM Study

V. Ananikov, D. Musaev, R. Szilagyi, 2005 .

Non-Innocent Ground State Electronic Structure of a Polynuclear Copper Complex with Picolinate Bridges

L. Drahos, Róbert Csonka, M. Giorgi, 2017 .

Dithiomethylether as a ligand in the hydrogenase h-cluster.

J. W. Peters, Travis V. Harris, A. Pandey, 2008, Journal of the American Chemical Society.

Multiedge X-ray Absorption Spectroscopy Part II: XANES Analysis of Bridging and Terminal Chlorides in Hexachlorodipalladate(II) Complex.

W. Stolte, D. Gardenghi, R. Szilagyi, 2015, The journal of physical chemistry. A.

Combined Mössbauer spectroscopic, multi-edge X-ray absorption spectroscopic, and density functional theoretical study of the radical SAM enzyme spore photoproduct lyase

J. Broderick, D. Gardenghi, S. Naik, 2014, JBIC Journal of Biological Inorganic Chemistry.

Description of the ground state wave functions of Ni dithiolenes using sulfur K-edge X-ray absorption spectroscopy.

K. Hodgson, B. Hedman, E. Solomon, 2003, Journal of the American Chemical Society.

Spectroscopic Calibration of Modern Density Functional Methods Using [CuCl4]2-

E. Solomon, M. Metz, R. Szilagyi, 2002 .

dtmm/cosmic molecular mechanics parameters for alkylphosphines

R. Szilagyi, L. Bencze, M. Szabó, 1998 .

Structural Origins of Noninnocent Coordination Chemistry

R. Szilagyi, 2009 .

Thin-walled nanoscrolls by multi-step intercalation from tubular halloysite-10 Å and its rearrangement upon peroxide treatment

T. Varga, Á. Kukovecz, T. Juzsakova, 2017 .

The molecular mechanism of palladium-catalysed cyanoesterification of methyl cyanoformate onto norbornene.

Y. Nishihara, R. Szilagyi, S. Mori, 2016, Dalton transactions.

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.

A. Palmer, E. Solomon, J. Cherry, 2003, Inorganic chemistry.

Evaluating Density Functionals by Examining Molecular Structures, Chemical Bonding, and Relative Energies of Mononuclear Ru-Cl-H-PR3 Isomers.

Savio J. Poovathingal, T. Minton, R. Szilagyi, 2018, The journal of physical chemistry. A.

A novel 1,3,5-triaminocyclohexane-based tripodal ligand forms a unique tetra(pyrazolate)-bridged tricopper(ii) core: solution equilibrium, structure and catecholase activity.

T. Gajda, R. Szilagyi, N. Nagy, 2016, Dalton transactions.

Influence of ligand flexibility on the electronic structure of oxidized Ni(III)-phenoxide complexes.

T. Kohzuma, F. Tani, T. Storr, 2014, Inorganic chemistry.

Development of palladium L-edge X-ray absorption spectroscopy and its application for chloropalladium complexes

Ryan B. Boysen, R. Szilagyi, 2008 .

Spin-Polarization-Induced Preedge Transitions in the Sulfur K-Edge XAS Spectra of Open-Shell Transition-Metal Sulfates: Spectroscopic Validation of σ-Bond Electron Transfer.

K. Hodgson, V. Gramlich, B. Hedman, 2017, Inorganic chemistry.

Electronic structure of [Ni(II)S4] complexes from S K-edge X-ray absorption spectroscopy

H. Byker, R. Szilagyi, Matt S. Queen, 2013 .

Role of the Tyr-Cys cross-link to the active site properties of galactose oxidase.

D. Dooley, R. Szilagyi, A. Howells, 2012, Inorganic chemistry.

Sulfur K-edge X-ray absorption spectroscopy as an experimental probe for S-nitroso proteins.

R. Szilagyi, D. Schwab, 2005, Biochemical and biophysical research communications.

Ligand K-edge x-ray absorption spectroscopy: Covalency of ligand-metal bonds

Edward I. Solomon, Robert K. Szilagyi, Keith O. Hodgson, 2005 .

The solution structure of [Cu(aq)]2+ and its implications for rack-induced bonding in blue copper protein active sites.

K. Hodgson, M. Benfatto, S. Della Longa, 2005, Inorganic chemistry.

Electronic structure and its relation to function in copper proteins.

Robert K Szilagyi, E. Solomon, Edward I Solomon, 2002, Current opinion in chemical biology.

Probing the role of the divalent metal ion in uteroferrin using metal ion replacement and a comparison to isostructural biomimetics

R. Peralta, L. Gahan, A. Bortoluzzi, 2007, JBIC Journal of Biological Inorganic Chemistry.

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

T. Kohzuma, R. Szilagyi, Takahide Yamaguchi, 2016 .

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

T. Kohzuma, J. Yano, V. Yachandra, 2015 .

Distorted tetrahedral nickel-nitrosyl complexes: spectroscopic characterization and electronic structure

N. Lehnert, R. Szilagyi, K. Fujisawa, 2016, JBIC Journal of Biological Inorganic Chemistry.

Structural, spectroscopic, and theoretical elucidation of a redox-active pincer-type ancillary applied in catalysis.

D. Mindiola, J. Huffman, K. Meyer, 2008, Journal of the American Chemical Society.

The origin of exo-selectivity in methyl cyanoformate addition onto the C=C bond of norbornene in Pd-catalyzed cyanoesterification.

Y. Nishihara, R. Szilagyi, S. Mori, 2014, Dalton transactions.

Probing the electronic structures of [Cu2(mu-XR2)]n+ diamond cores as a function of the bridging X atom (X = N or P) and charge (n = 0, 1, 2).

Alexander J. M. Miller, N. Mankad, J. Peters, 2008, Journal of the American Chemical Society.

DTMM and COSMIC molecular mechanics parameters for alkylsilanes

C. Unaleroglu, R. Szilagyi, L. Bencze, 1999 .

INITIATION, PROPAGATION AND TERMINATION OF OLEFIN METATHESIS REACTIONS

R. Szilagyi, L. Bencze, G. Szalai, 1998 .

Density functional studies of [(alkoxy-carbonyl)methyl]cobalt tricarbonyl triphenylphosphine complexes: an α-ester η3-coordination

R. Szilagyi, L. Bencze, M. Szabó, 2003 .

Electrochemically induced metal- vs. ligand-based redox changes in mackinawite: identification of a Fe3+- and polysulfide-containing intermediate.

M. Hara, S. McGlynn, S. Webb, 2021, Dalton transactions.

Adsorption and Intercalation of Small Molecules on Kaolinite from Molecular Modelling Studies

R. Kurdi, R. Szilagyi, A. Táborosi, 2014 .

Molecular Treatment of Nano-Kaolinite Generations.

J. Kristóf, E. Horváth, R. Szilagyi, 2018, Inorganic chemistry.

A quantitative description of the ground-state wave function of Cu(A) by X-ray absorption spectroscopy: comparison to plastocyanin and relevance to electron transfer.

K. Hodgson, Yi Lu, W. Tolman, 2001, Journal of the American Chemical Society.

Uranium exerts acute toxicity by binding to pyrroloquinoline quinone cofactor.

Brady D. Lee, B. Peyton, W. Apel, 2011, Environmental science & technology.

Realistic molecular cluster models for exfoliated kaolinite

R. Szilagyi, A. Táborosi, 2015, Clay Minerals.

On the accuracy of density functional theory for iron—sulfur clusters

Robert K. Szilagyi, Mark A. Winslow, R. Szilagyi, 2006, J. Comput. Chem..

Methane Adsorption on Heteroatom-Modified Maquettes of Porous Carbon Surfaces.

S. Irle, R. Szilagyi, N. Stadie, 2021, The journal of physical chemistry. A.

Secondary structure analysis of peptides with relevance to iron–sulfur cluster nesting

Rebecca Hanscam, Eric M. Shepard, Joan B. Broderick, 2018, J. Comput. Chem..

Reduction of Nitrite and Nitrate to Ammonium on Pyrite

Alexander D. Gordon, M. Schoonen, D. Strongin, 2012, Origins of Life and Evolution of Biospheres.

Comparative assessment of the composition and charge state of nitrogenase FeMo-cofactor.

Travis V. Harris, Travis V Harris, Robert K Szilagyi, 2011, Inorganic chemistry.

Probing the MgATP-bound conformation of the nitrogenase Fe protein by solution small-angle X-ray scattering.

J. W. Peters, H. Tsuruta, L. Seefeldt, 2007, Biochemistry.

Protein environmental effects on iron‐sulfur clusters: A set of rules for constructing computational models for inner and outer coordination spheres

Robert K. Szilagyi, Travis V. Harris, R. Szilagyi, 2016, J. Comput. Chem..

Iron–sulfur bond covalency from electronic structure calculations for classical iron–sulfur clusters

Robert K. Szilagyi, Travis V. Harris, R. Szilagyi, 2014, J. Comput. Chem..

Activation of HydA(DeltaEFG) requires a preformed [4Fe-4S] cluster.

J. W. Peters, David W. Mulder, J. Broderick, 2009, Biochemistry.

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.

Sanchayita Sen, J. W. Peters, Robert K Szilagyi, 2006, Journal of inorganic biochemistry.

Structure of the oxidized active site of galactose oxidase from realistic in silico models.

D. Dooley, R. Szilagyi, Dalia Rokhsana, 2006, Journal of the American Chemical Society.

Systematic development of computational models for the catalytic site in galactose oxidase: impact of outer-sphere residues on the geometric and electronic structures

D. Dooley, R. Szilagyi, Dalia Rokhsana, 2008, JBIC Journal of Biological Inorganic Chemistry.

Reduction of Nitrite and Nitrate to Ammonium on Pyrite

Alexander D. Gordon, M. Schoonen, D. Strongin, 2012, Origins of Life and Evolution of Biospheres.

Catalytic Ammonia Oxidation to Dinitrogen by a Nickel Complex.

Michael T. Mock, N. Arulsamy, R. Szilagyi, 2022, Angewandte Chemie.

Hydrogen scrambling in [(C5Me5)Os(dmpm)(CH3)H]+. A density functional and ONIOM study

K. Morokuma, D. Musaev, R. Szilagyi, 2002 .

Molecular mechanics studies on the stereoselectivity of WCl6/SnMe4-catalyzed ring-opening polymerization of norbornene

R. Szilagyi, L. Bencze, 1992 .

Behaviour of the surface hydroxide groups of exfoliated kaolinite in the gas phase and during water adsorption.

R. Szilagyi, A. Táborosi, 2016, Dalton transactions.

S K-edge X-ray absorption spectroscopic investigation of the Ni-containing superoxide dismutase active site: new structural insight into the mechanism.

K. Hodgson, B. Hedman, E. Solomon, 2004, Journal of the American Chemical Society.

Structure and Bonding of the Isoelectronic Hexacarbonyls [Hf(CO)6]2-, [Ta(CO)6]-, W(CO)6, [Re(CO)6]+, [Os(CO)6]2+, and [Ir(CO)6]3+: A Theoretical Study1

G. Frenking, R. Szilagyi, 1997 .

Compositional and structural insights into the nature of the H-cluster precursor on HydF.

A. Byer, P. King, David W. Mulder, 2018, Dalton transactions.

In silico evaluation of proposed biosynthetic pathways for the unique dithiolate ligand of the H‐cluster of [FeFe]‐hydrogenase

Robert K. Szilagyi, Alexios Grigoropoulos, R. Szilagyi, 2011, J. Comput. Chem..

Molecular mechanical studies on the olefin metathesis reaction

R. Szilagyi, L. Bencze, 1994 .

Development of molecular cluster models to probe pyrite surface reactivity

E. Boyd, R. Szilagyi, A. Táborosi, 2023, J. Comput. Chem..

Nitrogenase structure and function relationships by density functional theory.

Travis V. Harris, Travis V Harris, Robert K Szilagyi, 2011, Methods in molecular biology.

Dithiomethylether as a ligand in the hydrogenase h-cluster.

J. W. Peters, Travis V. Harris, A. Pandey, 2008, Journal of the American Chemical Society.

III. Modelling of the “well-defined” carbenes

R. Szilagyi, L. Bencze, 1994 .