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List of works by Thomas C Brunold

A monomeric nickel-dioxygen adduct derived from a nickel(I) complex and O2

scientific article published on 01 May 2004

Absorption and Luminescence Spectroscopy of MnO42--Doped Crystals of BaSO4 ⬇️

scientific article published on April 23, 1997

Accessing Ni(III)-thiolate versus Ni(II)-thiyl bonding in a family of Ni-N2S2 synthetic models of NiSOD

scientific article

Characterization of the [2Fe-2S] cluster of Escherichia coli transcription factor IscR.

scientific article

Characterization of the nitrosyl adduct of substrate-bound mouse cysteine dioxygenase by electron paramagnetic resonance: electronic structure of the active site and mechanistic implications

scientific article published on 28 June 2007

Chlorocob(II)alamin Formation Which Enhances the Thiol Oxidase Activity of the B12-Trafficking Protein CblC

scientific article published on 19 October 2020

Co-C bond activation in methylmalonyl-CoA mutase by stabilization of the post-homolysis product Co2+ cobalamin.

scientific article

Combined spectroscopic and computational analysis of the vibrational properties of vitamin B12 in its Co3+, Co2+, and Co1+ oxidation states

scientific article

Combined spectroscopic/computational studies of vitamin B12 precursors: geometric and electronic structures of cobinamides

scientific article (publication date: 5 March 2012)

Combined spectroscopic/computational studies on Fe- and Mn-dependent superoxide dismutases: insights into second-sphere tuning of active site properties.

scientific article

Combined spectroscopic/computational study of binuclear Fe(I)-Fe(I) complexes: implications for the fully-reduced active-site cluster of Fe-only hydrogenases

scientific article published in March 2005

Comparison and contrasts between the active site PKs of Mn-superoxide dismutase and those of Fe-superoxide dismutase.

scientific article published in December 2002

Computational Studies on the A Cluster of Acetyl-Coenzyme A Synthase: Geometric and Electronic Properties of the NiFeC Species and Mechanistic Implications ⬇️

scientific article published on November 19, 2003

Computational studies of bioorganometallic enzymes and cofactors

scientific article published on January 30, 2009

Computational studies of the H-cluster of Fe-only hydrogenases: geometric, electronic, and magnetic properties and their dependence on the [Fe4S4] cubane

scientific article published in December 2005

Coordination chemistry controls the thiol oxidase activity of the B12-trafficking protein CblC.

scientific article published on 25 April 2017

Definitive spectroscopic determination of zero-field splitting in high-spin cobalt(II).

scientific article published in February 2004

Differences in the Second Coordination Sphere Tailor the Substrate Specificity and Reactivity of Thiol Dioxygenases

scientific article published in 2022

Electronic Structure of Anilinopyridinate-Supported Ru25+ Paddlewheel Compounds

scientific article

Electronic structure control of the nucleophilicity of transition metal-thiolate complexes: an experimental and theoretical study

scientific article

Electronic structure studies of the adenosylcobalamin cofactor in glutamate mutase.

scientific article

Electronic, Magnetic, and Redox Properties and O2 Reactivity of Iron(II) and Nickel(II) o-Semiquinonate Complexes of a Tris(thioether) Ligand: Uncovering the Intradiol Cleaving Reactivity of an Iron(II) o-Semiquinonate Complex.

scientific article published on 15 August 2017

Geometric and electronic structures of manganese-substituted iron superoxide dismutase

scientific article published on 05 March 2013

How can a single second sphere amino acid substitution cause reduction midpoint potential changes of hundreds of millivolts?

scientific article

Hydrogen-bond-mediated tuning of the redox potential of the non-heme Fe site of superoxide dismutase.

scientific article

Identification of an "end-on" nickel-superoxo adduct, [Ni(tmc)(O2)]+

scientific article published on 01 November 2006

In-crystal reaction cycle of a toluene-bound diiron hydroxylase

scientific article published on 27 March 2017

Kinetic and Spectroscopic Studies of Aerobic Copper(II)-Catalyzed Methoxylation of Arylboronic Esters and Insights into Aryl Transmetalation to Copper(II)

scientific article

Kinetic and spectroscopic studies of the ATP:corrinoid adenosyltransferase PduO from Lactobacillus reuteri: substrate specificity and insights into the mechanism of Co(II)corrinoid reduction

scientific article published on 02 August 2008

Mechanism of alcohol oxidation mediated by copper(II) and nitroxyl radicals

scientific article published on 14 August 2014

Mechanistic study of copper-catalyzed aerobic oxidative coupling of arylboronic esters and methanol: insights into an organometallic oxidase reaction

scientific article published on 01 April 2009

Mutational and Functional Analyses of Substrate Binding and Catalysis of the Listeria monocytogenes EutT ATP:Co(I)rrinoid Adenosyltransferase

scientific article published on 09 March 2020

Nature of the peroxo intermediate of the W48F/D84E ribonucleotide reductase variant: implications for O2 activation by binuclear non-heme iron enzymes

scientific article

New synthetic routes to a disulfidodinickel(II) complex: characterization and reactivity of a Ni2(mu-eta2:eta2-S2) core

scientific article published on 15 April 2008

Nickel oxidation states of F(430) cofactor in methyl-coenzyme M reductase

scientific article published on 01 April 2004

Nickel superoxide dismutase: structural and functional roles of Cys2 and Cys6.

scientific article

Nickel superoxide dismutase: structural and functional roles of His1 and its H-bonding network

scientific article published on 21 January 2015

Probing the geometric and electronic structures of the low-temperature azide adduct and the product-inhibited form of oxidized manganese superoxide dismutase.

scientific article

Probing the role of the histidine 759 ligand in cobalamin-dependent methionine synthase

scientific article

Pseudooctahedral complexes of vanadium(III): electronic structure investigation by magnetic and electronic spectroscopy

scientific article

Resonance Raman spectroscopic study of the interaction between Co(II)rrinoids and the ATP:corrinoid adenosyltransferase PduO from Lactobacillus reuteri

scientific article published on 6 July 2016

Ruthenium(VI) Doped into Single Crystals with the BaSO4 and β-K2SO4 Structures: Optical Absorption Spectra of RuO42- ⬇️

scientific article published on May 7, 1997

Sacrificial Cobalt-carbon Bond Homolysis in Coenzyme B12 as a Cofactor Conservation Strategy

scientific article published on 08 October 2018

Second-sphere contributions to substrate-analogue binding in iron(III) superoxide dismutase

scientific article published on 01 April 2002

Spectral and electronic properties of nitrosylcobalamin

scientific article

Spectroscopic Studies of the EutT Adenosyltransferase from Salmonella enterica: Evidence of a Tetrahedrally Coordinated Divalent Transition Metal Cofactor with Cysteine Ligation

scientific article published on 3 January 2017

Spectroscopic Studies of the EutT Adenosyltransferase from Salmonella enterica: Mechanism of Four-Coordinate Co(II)Cbl Formation

scientific article published on 17 February 2016

Spectroscopic Study of the EutT Adenosyltransferase from Listeria monocytogenes: Evidence for the Formation of a Four-Coordinate Cob(II)alamin Intermediate

scientific article published on 16 August 2018

Spectroscopic and Computational Comparisons of Thiolate-Ligated Ferric Nonheme Complexes to Cysteine Dioxygenase: Second-Sphere Effects on Substrate (Analogue) Positioning

scientific article published on 02 December 2019

Spectroscopic and Computational Investigation of the H155A Variant of Cysteine Dioxygenase: Geometric and Electronic Consequences of a Third-Sphere Amino Acid Substitution

scientific article

Spectroscopic and Computational Studies of Co2+Corrinoids: Spectral and Electronic Properties of the Biologically Relevant Base-On and Base-Off Forms of Co2+Cobalamin

scientific article published on 01 August 2004

Spectroscopic and Computational Studies of Glutathionylcobalamin: Nature of Co–S Bonding and Comparison to Co–C Bonding in Coenzyme B12 ⬇️

scientific article published on August 22, 2011

Spectroscopic and Computational Studies of a Small-Molecule Functional Mimic of Iron Superoxide Dismutase, Iron 2,6-Diacetylpyridinebis(semioxamazide) ⬇️

scientific article published on November 9, 2012

Spectroscopic and computational characterization of substrate-bound mouse cysteine dioxygenase: nature of the ferrous and ferric cysteine adducts and mechanistic implications

scientific article

Spectroscopic and computational characterization of the NO adduct of substrate-bound Fe(II) cysteine dioxygenase: insights into the mechanism of O2 activation

scientific article published on 23 August 2013

Spectroscopic and computational characterization of the base-off forms of cob(II)alamin

scientific article published on April 2009

Spectroscopic and computational characterization of the nickel-containing F430 cofactor of methyl-coenzyme M reductase.

scientific article published on 9 December 2003

Spectroscopic and computational insights into second-sphere amino-acid tuning of substrate analogue/active-site interactions in iron(III) superoxide dismutase

scientific article published on 24 April 2008

Spectroscopic and computational insights into the geometric and electronic properties of the A-cluster of acetyl-coenzyme A synthase

scientific article published on 24 June 2004

Spectroscopic and computational investigation of iron(III) cysteine dioxygenase: implications for the nature of the putative superoxo-Fe(III) intermediate

scientific article

Spectroscopic and computational investigation of second-sphere contributions to redox tuning in Escherichia coli iron superoxide dismutase.

scientific article

Spectroscopic and computational investigation of three Cys-to-Ser mutants of nickel superoxide dismutase: insight into the roles played by the Cys2 and Cys6 active-site residues

scientific article

Spectroscopic and computational studies of Co1+cobalamin: spectral and electronic properties of the "superreduced" B12 cofactor.

scientific article

Spectroscopic and computational studies of Co3+-corrinoids: spectral and electronic properties of the B12 cofactors and biologically relevant precursors

scientific article published in May 2003

Spectroscopic and computational studies of Ni superoxide dismutase: electronic structure contributions to enzymatic function

scientific article

Spectroscopic and computational studies of Ni3+ complexes with mixed S/N ligation: implications for the active site of nickel superoxide dismutase

scientific article published on 17 February 2007

Spectroscopic and computational studies of a Ni(+)-CO model complex: implications for the acetyl-CoA synthase catalytic mechanism

scientific article published on 01 February 2003

Spectroscopic and computational studies of a mu-eta(2):eta(2)-disulfido-bridged dinickel(II) species, [{(PhTt(tBu))Ni}(2)(mu-eta(2):eta(2)-S(2))]: comparison of side-on disulfido and peroxo bonding in (Ni(II))(2) and (Cu(II))(2) species

scientific article published in April 2010

Spectroscopic and computational studies of a series of high-spin Ni(II) thiolate complexes

scientific article published on July 2010

Spectroscopic and computational studies of a trans-mu-1,2-disulfido-bridged dinickel species, [{(tmc)Ni}(2)(S(2))](OTf)(2): comparison of end-on disulfido and peroxo bonding in (Ni(II))(2) and (Cu(II))(2) species

scientific article published in April 2010

Spectroscopic and computational studies of cobalamin species with variable lower axial ligation: implications for the mechanism of Co-C bond activation by class I cobalamin-dependent isomerases

scientific article published on 3 April 2015

Spectroscopic and computational studies of reduction of the metal versus the tetrapyrrole ring of coenzyme F430 from methyl-coenzyme M reductase

scientific article published on October 2006

Spectroscopic and computational studies of the ATP:corrinoid adenosyltransferase (CobA) from Salmonella enterica: insights into the mechanism of adenosylcobalamin biosynthesis

scientific article published in June 2005

Spectroscopic and computational studies of the azide-adduct of manganese superoxide dismutase: definitive assignment of the ligand responsible for the low-temperature thermochromism.

scientific article

Spectroscopic and computational studies on [(PhTt(tBu))2Ni2(mu-O)2]: nature of the bis-mu-oxo (Ni3+)2 diamond core

scientific article published on 01 November 2002

Spectroscopic and computational studies on [Ni(tmc)CH3]OTf: implications for Ni-methyl bonding in the A cluster of acetyl-CoA synthase.

scientific article published in May 2005

Spectroscopic and computational studies on iron and manganese superoxide dismutases: nature of the chemical events associated with active-site pKs

scientific article published on 01 September 2002

Spectroscopic and computational studies on the adenosylcobalamin-dependent methylmalonyl-CoA mutase: evaluation of enzymatic contributions to Co-C bond activation in the Co3+ ground state

scientific article

Spectroscopic and computational studies on the trans-mu-1,2-peroxo-bridged dinickel(II) species [{Ni(tmc)}2 (O2)](OTf)2: nature of end-on peroxo-nickel(II) bonding and comparison with peroxo-copper(II) bonding.

scientific article

Spectroscopic and computational study of a non-heme iron [Fe-NO]7 system: exploring the geometric and electronic structures of the nitrosyl adduct of iron superoxide dismutase

scientific article

Spectroscopic characterization of active-site variants of the PduO-type ATP:corrinoid adenosyltransferase from Lactobacillus reuteri: insights into the mechanism of four-coordinate Co(II)corrinoid formation

scientific article published on 05 April 2012

Spectroscopic elucidation of a peroxo Ni2(mu-O2) intermediate derived from a nickel(I) complex and dioxygen

scientific article published on 01 December 2004

Spectroscopic evidence for the formation of a four-coordinate Co2+ cobalamin species upon binding to the human ATP:cobalamin adenosyltransferase

scientific article published in June 2005

Spectroscopic insights into axial ligation and active-site H-bonding in substrate-bound human heme oxygenase-2.

scientific article

Spectroscopic studies of nickel-deficient carbon monoxide dehydrogenase from Rhodospirillum rubrum: nature of the iron-sulfur clusters

scientific article published in February 2002

Spectroscopic studies of the Salmonella enterica adenosyltransferase enzyme SeCobA: molecular-level insight into the mechanism of substrate Cob(II)alamin activation

scientific article

Spectroscopic studies of the corrinoid/iron-sulfur protein from Moorella thermoacetica

scientific article

Spectroscopic study of the cobalamin-dependent methionine synthase in the activation conformation: effects of the Y1139 residue and S-adenosylmethionine on the B12 cofactor

scientific article

Structural characterization of a human-type corrinoid adenosyltransferase confirms that coenzyme B12 is synthesized through a four-coordinate intermediate

scientific article

Structural, spectroscopic, and computational characterization of the azide adduct of Fe(III)(2,6-diacetylpyridinebis(semioxamazide)), a functional analogue of iron superoxide dismutase

scientific article published on 22 July 2013

Synthesis and spectroscopic identification of a mu-1,2-disulfidodinickel complex

scientific article (publication date: 21 January 2009)

Synthesis, X-ray Structures, Electronic Properties, and O2/NO Reactivities of Thiol Dioxygenase Active-Site Models

scientific article published in November 2016

Synthesis, X-ray crystallographic characterization, and electronic structure studies of a di-azide iron(III) complex: implications for the azide adducts of iron(III) superoxide dismutase

scientific article

Synthesis, structure determination, and spectroscopic/computational characterization of a series of Fe(II)-thiolate model complexes: implications for Fe-S bonding in superoxide reductases

scientific article published in February 2005

Synthetic iron-oxo "diamond core" mimics structure of key intermediate in methane monooxygenase catalytic cycle

scholarly article

The Role of Mixed Amine/Amide Ligation in Nickel Superoxide Dismutase

scientific article published on 03 October 2018

The l-Thr Kinase/l-Thr-Phosphate Decarboxylase (CobD) Enzyme from Methanosarcina mazei Gö1 Contains Metallocenters Needed for Optimal Activity

scientific article published on 17 July 2019

Three Dimensional Triply Resonant Sum Frequency Spectroscopy Revealing Vibronic Coupling in Cobalamins: Toward a Probe of Reaction Coordinates

scientific article published on 07 November 2018

Unprecedented Mechanism Employed by the Salmonella enterica EutT ATP:Co(I)rrinoid Adenosyltransferase Precludes Adenosylation of Incomplete Co(II)rrinoids

scientific article published on 27 April 2015

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