List of works - Robert K. Szilagyi

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

scientific article

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

scientific article

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

scientific article published in June 2001

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

scientific article

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

scientific article published in July 2009

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

scientific article published on 24 December 2015

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

article published in 2005

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

scientific article

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

scientific article

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)}]

scientific article published on 05 October 2016

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

article

Computational models for dual Cu sites in Pseudoazurin from Achromobacter cycloclastes (AcPAz) [dataset]

article

Conversion of Carbon Dioxide to Oxalate by α-Ketocarboxylatocopper(II) Complexes

scientific article published on 07 August 2014

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

scholarly article by Miklos J Szabo et al published February 2003 in Inorganica Chimica Acta

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

scientific article published in July 2003

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

scientific article published on 27 June 2016

Dithiomethylether as a ligand in the hydrogenase h-cluster

scientific article

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

scientific article published on 03 June 2008

Electronic structural investigations of ruthenium compounds and anticancer prodrugs

scientific article

Electronic structure and its relation to function in copper proteins

scientific article

Electronic structure of transition metal-cysteine complexes from X-ray absorption spectroscopy

scientific article

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

scientific article published on February 2004

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

scientific article published on 27 December 2018

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

scientific article published on 10 September 2010

Exploring new frontiers of nitrogenase structure and mechanism

scientific article

High Covalence in CuSO4and the Radicalization of Sulfate: An X-ray Absorption and Density Functional Study

scientific article published on 01 December 2004

How Chemical Environment Activates Anthralin and Molecular Oxygen for Direct Reaction

scientific article published on 20 December 2019

III. Modelling of the “well-defined” carbenes

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

scientific article published on 26 August 2011

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

scientific article published on 25 September 2014

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

article

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

article

Molecular Treatment of Nano-Kaolinite Generations

scientific article published on 06 June 2018

Molecular mechanical studies on olefin metathesis reaction. Part 2: Modelling of {W[H2] (OCH2-t-Bu)2Br2}2 and W[H2] (OCH2-t-Bu)2Br2 ·GaBr3

Molecular mechanical studies on the olefin metathesis reaction

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

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

scientific article published on 5 October 2016

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

scientific article published on 12 December 2012

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

scientific article

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

scientific article published on 18 October 2019

Nitrogenase structure and function relationships by density functional theory

scientific article published on January 2011

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

scientific article published on 01 September 2006

On the electronic structure of the hydrogenase H-cluster

scientific article published on 31 July 2006

Optimized molecular structures for nanokaolinite dehydration and dehydroxylation toward the formation of nanometakaolinite

article

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

scientific article published on 15 November 2007

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).

scientific article published on 26 February 2008

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

scientific article published on 16 October 2007

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

scientific article

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

scientific article

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

scientific article published on 05 September 2019

Reduction of nitrite and nitrate to ammonium on pyrite

scientific article

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

scientific article published on 28 February 2012

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

scientific article

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

scientific article published on 01 January 2019

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

scientific article

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

scientific article

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

scientific article

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

scientific article published on 9 January 2017

Structural, Spectroscopic, and Theoretical Elucidation of a Redox-Active Pincer-Type Ancillary Applied in Catalysis

scientific article published on 27 February 2008

Structure of the Oxidized Active Site of Galactose Oxidase from Realistic In Silico Models

scientific article published on 01 December 2006

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

scientific article

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

scientific article

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

scientific article published in April 2005

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

scientific article

Surface Characterization of Mechanochemically Modified Exfoliated Halloysite Nanoscrolls

scientific article published on 14 March 2017

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

scientific article published on 4 December 2007

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

scientific article published on 11 April 2016

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

article

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

article

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

scientific article

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

scientific article

Theoretical studies of biological nitrogen fixation. Part II. Hydrogen bonded networks as possible reactant and product channels

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

scientific article

Uranium Exerts Acute Toxicity by Binding to Pyrroloquinoline Quinone Cofactor

article

List of works by Robert K. Szilagyi

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

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

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

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

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

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

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

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

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

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)}]

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

Computational models for dual Cu sites in Pseudoazurin from Achromobacter cycloclastes (AcPAz) [dataset]

Conversion of Carbon Dioxide to Oxalate by α-Ketocarboxylatocopper(II) Complexes

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

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

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

Dithiomethylether as a ligand in the hydrogenase h-cluster

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

Electronic structural investigations of ruthenium compounds and anticancer prodrugs

Electronic structure and its relation to function in copper proteins

Electronic structure of transition metal-cysteine complexes from X-ray absorption spectroscopy

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

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

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

Exploring new frontiers of nitrogenase structure and mechanism

High Covalence in CuSO4and the Radicalization of Sulfate: An X-ray Absorption and Density Functional Study

How Chemical Environment Activates Anthralin and Molecular Oxygen for Direct Reaction

III. Modelling of the “well-defined” carbenes

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

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

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

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

Molecular Treatment of Nano-Kaolinite Generations

Molecular mechanical studies on olefin metathesis reaction. Part 2: Modelling of {W[H2] (OCH2-t-Bu)2Br2}2 and W[H2] (OCH2-t-Bu)2Br2 ·GaBr3

Molecular mechanical studies on the olefin metathesis reaction

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

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

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

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

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

Nitrogenase structure and function relationships by density functional theory

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

On the electronic structure of the hydrogenase H-cluster

Optimized molecular structures for nanokaolinite dehydration and dehydroxylation toward the formation of nanometakaolinite

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

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).

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

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

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

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

Reduction of nitrite and nitrate to ammonium on pyrite

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

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

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

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

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

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

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

Structural, Spectroscopic, and Theoretical Elucidation of a Redox-Active Pincer-Type Ancillary Applied in Catalysis

Structure of the Oxidized Active Site of Galactose Oxidase from Realistic In Silico Models

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

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

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

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

Surface Characterization of Mechanochemically Modified Exfoliated Halloysite Nanoscrolls

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

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

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

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

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

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

Theoretical studies of biological nitrogen fixation. Part II. Hydrogen bonded networks as possible reactant and product channels

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

Uranium Exerts Acute Toxicity by Binding to Pyrroloquinoline Quinone Cofactor