Publications

Stracey NG, Costa FG, Escalante-Semerena JC, Brunold TC. Spectroscopic Study of the EutT Adenosyltransferase from Listeria monocytogenes: Evidence for the Formation of a Four-Coordinate Cob(II)alamin Intermediate. Biochemistry. 2018;57:5088-5095.
Pallares IG, Moore TC, Escalante-Semerena JC, Brunold TC. Spectroscopic Studies of the EutT Adenosyltransferase from Salmonella enterica: Evidence of a Tetrahedrally Coordinated Divalent Transition Metal Cofactor with Cysteine Ligation. Biochemistry. 2017;56:364-375.
Acheson JF, Bailey LJ, Brunold TC, Fox BG. In-crystal reaction cycle of a toluene-bound diiron hydroxylase. Nature. 2017;544:191-+.
Li Z, Shanmuganathan A, Ruetz M, Yamada K, Lesniak NA, Krautler B, et al.. Coordination chemistry controls the thiol oxidase activity of the B-12-trafficking protein CblC. Journal of Biological Chemistry. 2017;292:9733-9744.
Wang P, Killian MM, Saber MR, Qiu T, Yap GPA, Popescu CV, et al.. Electronic, Magnetic, and Redox Properties and O-2 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. Inorganic Chemistry. 2017;56:10481-10495.
Corcos AR, Roy MD, Killian MM, Dillon S, Brunold TC, Berry JF. Electronic Structure of Anilinopyridinate-Supported Ru-2(5+) Paddlewheel Compounds. Inorganic Chemistry. 2017;56:14662-14670.
Bostelaar T, Vitvitsky V, Kumutirna J, Lewis BE, Yadav PK, Brunold TC, et al.. Hydrogen Sulfide Oxidation by Myoglobin. Journal of the American Chemical Society. 2016;138:8476-8488.
Park K, Mera PE, Escalante-Semerena JC, Brunold TC. Resonance Raman spectroscopic study of the interaction between Co(II)rrinoids and the ATP:corrinoid adenosyltransferase PduO from Lactobacillus reuteri. Journal of Biological Inorganic Chemistry. 2016;21:669-681.
Pallares IG, Moore TC, Escalante-Semerena JC, Brunold TC. Spectroscopic Studies of the EutT Adenosyltransferase from Salmonella enterica: Mechanism of Four-Coordinate Co(II)Cbl Formation. Journal of the American Chemical Society. 2016;138:3694-3704.
Fischer AA, Stracey N, Lindeman SV, Brunold TC, Fiedler AT. Synthesis, X-ray structures, electronic properties, and O2/NO reactivities of thiol dioxygenase active-site models. Inorganic Chemistry. 2016;55:11839-11853.
Ryan KC, Guce AI, Johnson OE, Brunold TC, Cabelli DE, Garman SC, et al.. Nickel Superoxide Dismutase: Structural and Functional Roles of Nisi and Its H-Bonding Network. Biochemistry. 2015;54:1016-1027.
Broering EP, Dillon S, Gale EM, Steiner RA, Telser J, Brunold TC, et al.. Accessing Ni(III)-Thiolate Versus Ni(II)-Thiyl Bonding in a Family of Ni-N2S2 Synthetic Models of NiSOD. Inorganic Chemistry. 2015;54:3815-3828.
Conrad KS, Jordan CD, Brown KL, Brunold TC. 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. Inorganic Chemistry. 2015;54:3736-3747.
Blaesi EJ, Fox BG, Brunold TC. Spectroscopic and Computational Investigation of the H155A Variant of Cysteine Dioxygenase: Geometric and Electronic Consequences of a Third-Sphere Amino Acid Substitution. Biochemistry. 2015;54:2874-2884.
Park K, Mera PE, Moore TC, Escalante-Semerena JC, Brunold TC. Unprecedented Mechanism Employed by the Salmonella enterica EutT ATP: Co(I)rrinoid Adenosyltransferase Precludes Adenosylation of Incomplete Co(II)rrinoids. Angewandte Chemie-International Edition. 2015;54:7158-7161.
Pallares IG, Brunold TC. Spectral and Electronic Properties of Nitrosylcobalamin. Inorganic Chemistry. 2014;53:7676-7691.
Ryland BL, McCann SD, Brunold TC, Stahl SS. Mechanism of Alcohol Oxidation Mediated by Copper(II) and Nitroxyl Radicals. Journal of the American Chemical Society. 2014;136:12166-12173.
Pallares IG, Moore TC, Escalante-Semerena JC, Brunold TC. Spectroscopic Studies of the Salmonella enterica Adenosyltransferase Enzyme SeCobA: Molecular-Level Insight into the Mechanism of Substrate Cob(II)alamin Activation. Biochemistry. 2014;53:7969-7982.
Blaesi EJ, Fox BG, Brunold TC. Spectroscopic and Computational Investigation of Iron(III) Cysteine Dioxygenase: Implications for the Nature of the Putative Superoxo-Fe(III) Intermediate. Biochemistry. 2014;53:5759-5770.
Park K, Brunold TC. Combined Spectroscopic and Computational Analysis of the Vibrational Properties of Vitamin B-12 in its Co3+, Co2+, and Co1+ Oxidation States. Journal of Physical Chemistry B. 2013;117:5397-5410.
Jackson TA, Gutman CT, Maliekal J, Miller AF, Brunold TC. Geometric and Electronic Structures of Manganese-Substituted Iron Superoxide Dismutase. Inorganic Chemistry. 2013;52:3356-3367.
Gutman CT, Guzei IA, Brunold TC. Structural, Spectroscopic, and Computational Characterization of the Azide Adduct of Fe-III(2,6-diacetylpyridinebis(semioxamazide)), a Functional Analogue of Iron Superoxide Dismutase. Inorganic Chemistry. 2013;52:8909-8918.
Blaesi EJ, Gardner JD, Fox BG, Brunold TC. Spectroscopic and computational characterization of the NO adduct of substrate-bound Fe(II) cysteine dioxygenase: Insights into the mechanism of O2 activation. Biochemistry. 2013;52:6040-6051.
Reig AJ, Conrad KS, Brunold TC. Combined Spectroscopic/Computational Studies of Vitamin B-12 Precursors: Geometric and Electronic Structures of Cobinamides. Inorganic Chemistry. 2012;51:2867-2879.
Park K, Mera PE, Escalante-Semerena JC, Brunold TC. 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. Inorganic Chemistry. 2012;51:4482-4494.
King AE, Ryland BL, Brunold TC, Stahl SS. Kinetic and Spectroscopic Studies of Aerobic Copper(II)-Catalyzed Methoxylation of Arylboronic Esters and Insights into Aryl Transmetalation to Copper(II). Organometallics. 2012;31:7948-7957.
Fleischhacker AS, Stubna A, Hsueh KL, Guo YS, Teter SJ, Rose JC, et al.. Characterization of the 2Fe-2S Cluster of Escherichia coli Transcription Factor IscR. Biochemistry. 2012;51:4453-4462.
Gutman CT, Brunold TC. Spectroscopic and computational studies of a small-molecule functional mimic of iron superoxide dismutase, Iron 2,6-diacetylpyridinebis(semioxamazide). Inorganic Chemistry. 2012;51:12729-12737.
Conrad KS, Brunold TC. Spectroscopic and Computational Studies of Glutathionylcobalamin: Nature of Co-S Bonding and Comparison to Co-C Bonding in Coenzyme B(12). Inorganic Chemistry. 2011;50:8755-8766.
Van Heuvelen KM, Kieber-Emmons MT, Riordan CG, Brunold TC. 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. Inorganic Chemistry. 2010;49:3104-3112.
Van Heuvelen KM, Cho J, Riordan CG, Brunold TC. 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. Inorganic Chemistry. 2010;49:3113-3120.
Van Heuvelen KM, Cho J, Dingee T, Riordan CG, Brunold TC. Spectroscopic and Computational Studies of a Series of High-Spin Ni(II) Thiolate Complexes. Inorganic Chemistry. 2010;49:6535-6544.
Ryan KC, Johnson OE, Cabelli DE, Brunold TC, Maroney MJ. Nickel superoxide dismutase: structural and functional roles of Cys2 and Cys6. Journal of Biological Inorganic Chemistry. 2010;15:795-807.
Johnson OE, Ryan KC, Maroney MJ, Brunold TC. 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. Journal of Biological Inorganic Chemistry. 2010;15:777-793.
Gardner JD, Yi L, Ragsdale SW, Brunold TC. Spectroscopic insights into axial ligation and active-site H-bonding in substrate-bound human heme oxygenase-2. Journal of Biological Inorganic Chemistry. 2010;15:1117-1127.
Gardner JD, Pierce BS, Fox BG, Brunold TC. Spectroscopic and Computational Characterization of Substrate-Bound Mouse Cysteine Dioxygenase: Nature of the Ferrous and Ferric Cysteine Adducts and Mechanistic Implications. Biochemistry. 2010;49:6033-6041.
Liptak MD, Fleischhacker AS, Matthews RG, Telser J, Brunold TC. Spectroscopic and Computational Characterization of the Base-off Forms of Cob(II)alamin. Journal of Physical Chemistry B. 2009;113:5245-5254.
King AE, Brunold TC, Stahl SS. Mechanistic Study of Copper-Catalyzed Aerobic Oxidative Coupling of Arylboronic Esters and Methanol: Insights into an Organometallic Oxidase Reaction. Journal of the American Chemical Society. 2009;131:5044-+.
Kieber-Emmons MT, Van Heuvelen KM, Brunold TC, Riordan CG. Synthesis and Spectroscopic Identification of a mu-1,2-Disulfidodinickel Complex. Journal of the American Chemical Society. 2009;131:440-+.
Brunold TC, Conrad KS, Liptak MD, Park K. Spectroscopically validated density functional theory studies of the B-12 cofactors and their interactions with enzyme active sites. Coordination Chemistry Reviews. 2009;253:779-794.
Park K, Mera PE, Escalante-Semerena JC, Brunold TC. 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. Biochemistry. 2008;47:9007-9015.
Maurice MS, Mera P, Park K, Brunold TC, Escalante-Semerena JC, Rayment I. Structural characterization of a human-type corrinoid adenosyltransferase confirms that coenzyme B-12 is synthesized through a four-coordinate intermediate. Biochemistry. 2008;47:5755-5766.
Grove LE, Xie J, Yikilmaz E, Miller A-F, Brunold TC. Spectroscopic and computational investigation of second-sphere contributions to redox tuning in Escherichia coli iron superoxide dismutase. Inorganic Chemistry. 2008;47:3978-3992.
Grove LE, Xie J, Yikilmaz E, Karapetyan A, Miller A-F, Brunold TC. Spectroscopic and computational insights into second-sphere amino-acid tuning of substrate analogue/active-site interactions in iron(III) superoxide dismutase. Inorganic Chemistry. 2008;47:3993-4004.
Grove LE, Brunold TC. Second-Sphere Tuning of the Metal Ion Reduction Potentials in Iron and Manganese Superoxide Dismutases. Comments on Inorganic Chemistry. 2008;29:134-168.
Cho J, Van Heuvelen KM, Yap GPA, Brunold TC, Riordan CG. New synthetic routes to a disulfidodinickel(II) complex: Characterization and reactivity of a Ni-2(mu-eta(2):eta(2)-S-2) core. Inorganic Chemistry. 2008;47:3931-3933.
Grove LE, Hallman JK, Emerson JP, Halfen JA, Brunold TC. 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. Inorganic Chemistry. 2008;47:5762-5774.
Liptak MD, Datta S, Matthews RG, Brunold TC. Spectroscopic Study of the Cobalamin-Dependent Methionine Synthase in the Activation Conformation: Effects of the Y1139 Residue and S-Adenosylmethionine on the B-12 Cofactor. Journal of the American Chemical Society. AMER CHEMICAL SOC; 1155 16TH ST, NW, WASHINGTON, DC 20036 USA; 2008;:16374-16381.
Yikilmaz E, Porta J, Grove LE, Vahedi-Faridi A, Bronshteyn Y, Brunold TC, et al.. How can a single second sphere amino acid substitution cause reduction midpoint potential changes of hundreds of millivolts?. Journal of the American Chemical Society. 2007;129:9927-9940.
Pierce BS, Gardner JD, Bailey LJ, Brunold TC, Fox BG. Characterization of the nitrosyl adduct of substrate-bound mouse cysteine dioxygenase by electron paramagnetic resonance: Electronic structure of the active site and mechanistic implications. Biochemistry. 2007;46:8569-8578.
Liptak MD, Fleischhacker AS, Matthews RG, Brunold TC. Probing the role of the histidine 759 ligand in cobalamin-dependent methionine synthase. Biochemistry. 2007;46:8024-8035.
Brunold TC. Synthetic iron-oxo "diamond core" mimics structure of key intermediate in methane monooxygenase catalytic cycle. Proceedings of the National Academy of Sciences of the United States of America. 2007;104:20641-20642.
Bierman MJ, Van Heuvelen KM, Schmeisser D, Brunold TC, Jin S. Ferromagnetic semiconducting EuO nanorods. Advanced Materials. 2007;19:2677-+.
Fiedler AT, Brunold TC. Spectroscopic and computational studies of Ni3+ complexes with mixed S/N ligation: Implications for the active site of nickel superoxide dismutase. Inorganic Chemistry. 2007;46:8511-8523.
Stich TA, Seravalli J, Venkateshrao S, Spiro TG, Ragsdale SW, Brunold TC. Spectroscopic studies of the corrinoid/iron-sulfur protein from Moorella thermoacetica. Journal of the American Chemical Society. 2006;128:5010-5020.
Liptak MD, Brunold TC. Spectroscopic and computational studies of Co1+ cobalamin: Spectral and electronic properties of the "superreduced" B-12 cofactor. Journal of the American Chemical Society. 2006;128:9144.
Kieber-Emmons MT, Annaraj J, Seo MS, Van Heuvelen KM, Tosha T, Kitagawa T, et al.. Identification of an "end-on" nickel-superoxo adduct, [Ni(tmc)(O-2)](+). Journal of the American Chemical Society. 2006;128:14230.
Dey M, Kunz RC, Van Heuvelen KM, Craft JL, Horng YC, Tang Q, et al.. Spectroscopic and computational studies of reduction of the metal versus the tetrapyrrole ring of coenzyme F430 from methyl-coenzyme M reductase. Biochemistry. 2006;45:11915-11933.
Stich TA, Yamanishi M, Banerjee R, Brunold TC. Spectroscopic evidence for the formation of a four-coordinate Co2+ cobalamin species upon binding to the human ATP: Cobalamin adenosyltransferase. Journal of the American Chemical Society. 2005;127:7660-7661.
Stich TA, Buan NR, Escalante-Semerena JC, Brunold TC. Spectroscopic and computational studies of the ATP : Corrinoid adenosyltransferase (CobA) from Salmonella enterica: Insights into the mechanism of adenosylcobalamin biosynthesis. Journal of the American Chemical Society. 2005;127:8710-8719.
Schenker R, Mock MT, Kleber-Emmons MT, Riordan CG, Brunold TC. Spectroscopic and computational studies on [Ni(tmc)CH3]OTf: Implications for Ni-methyl bonding in the A cluster of acetyl-CoA synthase. Inorganic Chemistry. 2005;44:3605-3617.
Schenker R, Kieber-Emmons MT, Riordan CG, Brunold TC. Spectroscopic and computational studies on the trans-mu-1,2-peroxo-bridged dinickel(II) species [{Ni(tMC)}2(02)](OTf)2: Nature of end-on peroxo-nickel(II) bonding and comparison with peroxo-copper(II) bonding. Inorganic Chemistry. 2005;44:1752-1762.
Fiedler AT, Halfen HL, Halfen JA, Brunold TC. Synthesis, structure determination, and spectroscopic/computational characterization of a series of Fe(II)-thiolate model complexes: Implications for fe-s bonding in superoxide reductases. Journal of the American Chemical Society. 2005;127:1675-1689.
Fiedler AT, Bryngelson PA, Maroney MJ, Brunold TC. Spectroscopic and computational studies of Ni superoxide dismutase: Electronic structure contributions to enzymatic function. Journal of the American Chemical Society. 2005;127:5449-5462.
Fiedler AT, Brunold TC. Spectroscopic and computational insights into the geometric, electronic, and magnetic properties of the H-cluster of Fe-only hydrogenases and relevant model complexes. Chemtracts. 2005;18:653-666.
Fiedler AT, Brunold TC. Computational studies of the H-cluster of Fe-only hydrogenases: Geometric, electronic, and magnetic properties and their dependence on the [Fe4S4] cubane. Inorganic Chemistry. 2005;44:9322-9334.
Fiedler AT, Brunold TC. Combined spectroscopic/computational study of binuclear Fe(I)-Fe(I) complexes: Implications for the fully-reduced active-site cluster of Fe-only hydrogenases. Inorganic Chemistry. 2005;44:1794-1809.
Brooks AJ, Vlasie M, Banerjee R, Brunold TC. Co-C bond activation in methylmalonyl-CoA mutase by stabilization of the post-homolysis product CO2+ cobalamin. Journal of the American Chemical Society. 2005;127:16522-16528.
Jackson TA, Karapetian A, Miller AF, Brunold TC. Probing the geometric and electronic structures of the low-temperature azide adduct and the product-inhibited form of oxidized manganese superoxide dismutase. Biochemistry. 2005;44:1504-1520.
Brooks AJ, Fox CC, Marsh ENG, Vlasie M, Banerjee R, Brunold TC. Electronic structure studies of the adenosylcobalamin cofactor in glutamate mutase. Biochemistry. 2005;44:15167-15181.
Stich TA, Buan NR, Brunold TC. Spectroscopic and computational studies of Co2+ corrinoids: Spectral and electronic properties of the biologically relevant base-on and base-off forms of Co2+ cobalamin. Journal of the American Chemical Society. 2004;126:9735-9749.
Krzystek J, Zvyagin SA, Ozarowski A, Fiedler AT, Brunold TC, Telser J. Definitive spectroscopic determination of zero-field splitting in high-spin cobalt(II). Journal of the American Chemical Society. 2004;126:2148-2155.
Krzystek J, Fiedler AT, Sokol JJ, Ozarowski A, Zvyagin SA, Brunold TC, et al.. Pseudooctahedral complexes of vanadium(III): Electronic structure investigation by magnetic and electronic spectroscopy. Inorganic Chemistry. 2004;43:5645-5658.
Jackson TA, Karapetian A, Miller AF, Brunold TC. Spectroscopic and computational studies of the azide-adduct of manganese superoxide dismutase: Definitive assignment of the ligand responsible for the low-temperature thermochromism. Journal of the American Chemical Society. 2004;126:12477-12491.
Jackson TA, Brunold TC. Combined Spectroscopic/Computational Studies on Fe- and Mn-Dependent Superoxide Dismutases: Insights into Second-Sphere Tuning of Active Site Properties. Accounts of Chemical Research. 2004;37:461-470.
Fujita K, Schenker R, Gu WW, Brunold TC, Cramer SP, Riordan CG. A monomeric nickel-dioxygen adduct derived from a nickel(I) complex, and O-2. Inorganic Chemistry. 2004;43:3324-3326.
Fox DC, Fiedler AT, Halfen HL, Brunold TC, Halfen JA. Electronic structure control of the nucleophilicity of transition metal-thiolate complexes: An experimental and theoretical study. Journal of the American Chemical Society. 2004;126:7627-7638.
Craft JL, Horng YC, Ragsdale SW, Brunold TC. Nickel oxidation states of F-430 cofactor in methyl-coenzyme M reductase. Journal of the American Chemical Society. 2004;126:4068-4069.
Brooks AJ, Vlasie M, Banerjee R, Brunold TC. 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. Journal of the American Chemical Society. 2004;126:8167-8180.
Skulan AJ, Brunold TC, Baldwin J, Saleh L, Jr JMBolling, Solomon EI. Nature of the peroxo intermediate of the W48F/D84E ribonucleotide reductase variant: Implications for O2 activation by binuclear non-heme iron enzymes. Journal of the American Chemical Society. 2004;126:8842-8855.
Kieber-Emmons MT, Schenker R, Yap GPA, Brunold TC, Riordan CG. Spectroscopic elucidation of a peroxo Ni2(μ-O2) intermediate derived from a nickel(I) complex and dioxygen. Angewandte Chemie - International Edition. 2004;43:6716-6718.
Craft JL, Horng YC, Ragsdale SW, Brunold TC. Spectroscopic and computational characterization of the nickel-containing F-430 cofactor of methyl-coenzyme M reductase. Journal of Biological Inorganic Chemistry. 2004;9:77-89.
Brunold TC. Spectroscopic and computational insights into the geometric and electronic properties of the A-cluster of acetyl-coenzyme A synthase. Journal of Biological Inorganic Chemistry. 2004;9:533-541.
Brunold TC. Combined spectroscopic/computational studies of metal centers in proteins and cofactors: Application to coenzyme B-12. Chimia. 2004;58:186-193.
Stich TA, Brooks AJ, Buan NR, Brunold TC. Spectroscopic and computational studies of Co3+-corrinoids: Spectral and electronic properties of the B-12 cofactors and biologically relevant precursors. Journal of the American Chemical Society. 2003;125:5897-5914.
Schenker RP, Brunold TC. Computational studies on the A cluster of acetyl-coenzyme A synthase: Geometric and electronic properties of the NiFeC species and mechanistic implications. Journal of the American Chemical Society. 2003;125:13962-13963.
Jackson TA, Yikilmaz E, Miller AF, Brunold TC. 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 [Review]. Journal of the American Chemical Society. 2003;125:8348-8363.
Craft JL, Mandimutsira BS, Flujita K, Riordan CG, Brunold TC. Spectroscopic and computational studies of a Ni+-CO model complex: Implications for the acetyl-CoA synthase catalytic mechanism. Inorganic Chemistry. 2003;42:859-867.
Yikilmaz E, Xie J, Brunold TC, Miller A-F. Hydrogen-Bond-Mediated Tuning of the Redox Potential of the Non-Heme Fe Site of Superoxide Dismutase. Journal of the American Chemical Society. 2002;124:3482-3483.
Xie J, Yikilmaz E, Miller AF, Brunold TC. Second-sphere contributions to substrate-analogue binding in iron(III) superoxide dismutase. Journal of the American Chemical Society. 2002;124:3769-3774.
Maliekal J, Karapetian A, Vance C, Yikilmaz E, Wu Q, Jackson T, et al.. Comparison and Contrasts between the Active Site pK of Mn-Superoxide Dismutase and Those of Fe-Superoxide Dismutase. Journal of the American Chemical Society. 2002;124:15064-15075.
Jackson TA, Xie J, Yikilmaz E, Miller A-F, Brunold TC. Spectroscopic and Computational Studies on Iron and Manganese Superoxide Dismutases: Nature of the Chemical Events Associated with Active-Site pKs. Journal of the American Chemical Society. 2002;124:10833-10845.
Schenker R, Mandimutsira BS, Riordan CG, Brunold TC. Spectroscopic and computational studies on [(PhTttBu)2Ni2(μ-O)2]: Nature of the Bis-μoxo (Ni3+)2 "diamond" core. Journal of the American Chemical Society. 2002;124:13842-13855.
Craft JL, Ludden PW, Brunold TC. Spectroscopic studies of nickel-deficient carbon monoxide dehydrogenase from Rhodospirillum rubrum: Nature of the iron-sulfur clusters. Biochemistry. 2002;41:1681-1688.
Mandimutsira BS, Yamarik JL, Brunold TC, Gu WW, Cramer SP, Riordan CG. Dioxygen activation by a nickel thioether complex: Characterization of a Ni-2(III)(mu-O)(2) core. Journal of the American Chemical Society. 2001;123:9194-9195.
Brunold TC, Craft JL, Ludden PW. Spectroscopic insights into the molecular mechanism of CO oxidation catalyzed by CO dehydrogenase. Journal of Inorganic Biochemistry. 2001;86:160-160.
Solomon EI, Brunold TC, Davis MI, Kemsley JN, Lee SK, Lehnert N, et al.. Geometric and Electronic Structure/Function Correlations in Non-Heme Iron Enzymes. Chemical Reviews. 2000;100:235-349.
Brunold TC, Gamelin DR, Solomon EI. Excited-state exchange coupling in bent Mn(III)-O-Mn(III) complexes: Dominance of the π/σ superexchange pathway and its possible contributions to the reactivities of binuclear metalloproteins. Journal of the American Chemical Society. 2000;122:8511-8523.
Brunold TC, Solomon EI. Reversible dioxygen binding to hemerythrin. 2. Mechanism of the proton- coupled two-electron transfer to O2 at a single iron center. Journal of the American Chemical Society. 1999;121:8288-8295.
Brunold TC, Solomon EI. Reversible dioxygen binding to hemerythrin. 1. Electronic structures of deoxy- and oxyhemerythrin. Journal of the American Chemical Society. 1999;121:8277-8287.
Schenker RP, Brunold TC, Gudel HU. Synthesis and optical spectroscopy of Mn O-4(2-) doped crystals of Cs2CrO4, SrCrO4, CsBr and CsI. Inorganic Chemistry. 1998;37:918-927.
Reinen D, Brunold TC, Gudel HU, Yordanov ND. The nature of the colour centre in manganese blue. Zeitschrift Fur Anorganische Und Allgemeine Chemie. 1998;624:438-442.
Atanasov M, Brunold TC, Gudel HU, Daul C. Charge-transfer spectra and bonding in tetrahedral Mn-VI, Cr-V, and V-IV and Mn-VII, Cr-VI and V-V oxo anions. Inorganic Chemistry. 1998;37:4589-4602.
Brunold TC, Tamura N, Kitajima N, Moro-Oka Y, Solomon EI. Spectroscopic study of [Fe2(O2)(OBz)2{HB(pz')3}2]: Nature of the μ-1,2 peroxide-Fe(III) bond and its possible relevance to O2 activation by non-heme iron enzymes. Journal of the American Chemical Society. 1998;120:5674-5690.
Brunold TC, Gamelin DR, Stemmler TL, Mandal SK, Armstrong WH, Penner-Hahn JE, et al.. Spectroscopic studies of oxidized manganese catalase and μ-oxo-bridged dimanganese(III) model complexes: Electronic structure of the active site and its relation to catalysis. Journal of the American Chemical Society. 1998;120:8724-8738.
Hazenkamp MF, Brunold TC, Gudel HU. Laser potential of CrO4(3-)- and MnO4(2-)-doped crystals. Journal of Luminescence. 1997;72-4:675-676.
Brunold TC, Hazenkamp MF, Gudel HU. Luminescence of CrO4(3-) and MnO4(2-) in various hosts. Journal of Luminescence. 1997;72-4:164-165.
Brunold TC, Gudel HU, Kuck S, Huber G. Excited-state absorption and laser potential of Mn6+-doped BaSO4 crystals. Journal of the Optical Society of America B-Optical Physics. 1997;14:2373-2377.
Brunold TC, Gudel HU, Kaminskii AA. Optical spectroscopy of V4+ doped crystals of Mg2SiO4 and Ca2GeO4. Chemical Physics Letters. 1997;271:327-334.
Brunold TC, Gudel HU, Hazenkamp MF, Huber G, Kuck S. Excited state absorption measurements and laser potential of Cr4+ doped Ca2GeO4. Applied Physics B-Lasers and Optics. 1997;64:647-650.
Brunold TC, Gudel HU, Cavalli E. Optical spectroscopy of Ni2+ doped crystals of Zn2SiO4. Chemical Physics Letters. 1997;268:413-420.
Brunold TC, Gudel HU. Absorption and luminescence spectroscopy of MnO42--doped crystals of BaSO4. Inorganic Chemistry. 1997;36:1946-1954.
Brunold TC, Gudel HU. Ruthenium(VI) doped into single crystals with the BaSO4 and beta-K2SO4 structures: Optical absorption spectra of RuO42. Inorganic Chemistry. 1997;36:2084-2091.
Brunold TC, Gudel HU, Riley MJ. Jahn-Teller effect in the ground and excited states of MnO42- doped into Cs2SO4. Journal of Chemical Physics. 1996;105:7931-7941.
Brunold TC, Gudel HU, Cavalli E. Absorption and luminescence spectroscopy of Zn2SiO4 willemite crystals doped with Co2+. Chemical Physics Letters. 1996;252:112-120.
Brunold TC, Gudel HU. Near-infrared emission form MnO42- in various host lattices. Chemical Physics Letters. 1996;249:77-80.
Brunold TC, Gudel HU. Absorption and luminescence spectroscopy of manganese-doped BaSO4 crystals. Chemical Physics Letters. 1996;257:123-129.
Wagner B, Reinen D, Brunold TC, Gudel HU. IRON(VI) IN TETRAHEDRAL OXO COORDINATION - A SINGLE-CRYSTAL EPR STUDY. Inorganic Chemistry. 1995;34:1934-1942.
Brunold TC, Hazenkamp MF, Gudel HU. MANGANATE(VI) - A NOVEL NEAR-INFRARED BROAD-BAND EMITTER. Journal of the American Chemical Society. 1995;117:5598-5599.
Brunold TC, Gudel HU, Kuck S, Huber G. Excited state properties of ferrate(VI) doped crystals of K2SO4 and K2CrO4. Journal of Luminescence. 1995;65:293-301.
Colombo MG, Brunold TC, Riedener T, Gudel HU, Fortsch M, Burgi HB. FACIAL TRIS CYCLOMETALATED RH3+ AND IR3+ COMPLEXES - THEIR SYNTHESIS, STRUCTURE, AND OPTICAL SPECTROSCOPIC PROPERTIES. Inorganic Chemistry. 1994;33:545-550.
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