Lista de obras - Robert K. Szilagyi - Dominio Público Uruguay

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

artículo científico publicado en 2012

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

artículo científico publicado en 2016

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

artículo científico publicado en 2001

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

artículo científico publicado en 2005

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

artículo científico publicado en 2009

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

artículo científico publicado en 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

artículo científico publicado en 2014

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

artículo científico publicado en 2011

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)}]

artículo científico publicado en 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

artículo científico publicado en 2003

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

artículo científico publicado en 2016

Dithiomethylether as a ligand in the hydrogenase h-cluster

artículo científico publicado en 2008

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

artículo científico publicado en 2008

Electronic structural investigations of ruthenium compounds and anticancer prodrugs

artículo científico publicado en 2009

Electronic structure and its relation to function in copper proteins

artículo científico publicado en 2002

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

artículo científico publicado en 2008

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

artículo científico publicado en 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

artículo científico publicado en 2010

Exploring new frontiers of nitrogenase structure and mechanism

artículo científico publicado en 2006

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

artículo científico publicado en 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 ⬇️

artículo científico publicado el 26 de agosto de 2011

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

artículo científico publicado en 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

artículo científico publicado en 2016

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

artículo científico publicado en 2012

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

artículo científico publicado en 2015

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

artículo científico publicado en 2019

Nitrogenase structure and function relationships by density functional theory

artículo científico

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

artículo científico publicado en 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

artículo científico publicado en 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).

artículo científico publicado en 2008

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

artículo científico publicado en 2007

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

artículo científico publicado en 2011

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

artículo científico publicado en 2016

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

artículo científico publicado en 2019

Reduction of nitrite and nitrate to ammonium on pyrite

artículo científico publicado en 2012

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

artículo científico publicado en 2012

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

artículo científico publicado en 2004

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

artículo científico publicado en 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

artículo científico publicado en 2003

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

artículo científico publicado en 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

artículo científico publicado en 2003

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

artículo científico publicado en 2017

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

artículo científico publicado en 2008

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

artículo científico publicado en 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

artículo científico publicado en 2010

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

artículo científico publicado en 2007

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

artículo científico publicado en 2005

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

artículo científico publicado en 2007

Surface Characterization of Mechanochemically Modified Exfoliated Halloysite Nanoscrolls

artículo científico publicado en 2017

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

artículo científico publicado en 2007

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

artículo científico publicado en 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.

artículo científico publicado en 2005

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

artículo científico publicado en 2001

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

artículo científico publicado en 2009

Uranium Exerts Acute Toxicity by Binding to Pyrroloquinoline Quinone Cofactor

article

Lista de obras de 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