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1

How Can a Single Second Sphere Amino Acid Substitution Cause Reduction Midpoint Potential Changes of Hundreds of Millivolts?

Yikilmaz, Emine, Porta, Jason, Grove, Laurie E., Vahedi-Faridi, Ardeschir, Bronshteyn, Yuriy, Brunold, Thomas C., Borgstahl, Gloria E. O., Miller, Anne-Frances

Journal:

Journal of the American Chemical Society

Year:

2007

Language:

english

File:

PDF, 517 KB

english, 2007

2

Spectroscopic Studies of Nickel-Deficient Carbon Monoxide Dehydrogenase from Rhodospirillum rubrum : Nature of the Iron−Sulfur Clusters †

Craft, Jennifer L., Ludden, Paul W., Brunold, Thomas C.

Journal:

Year:

2002

Language:

english

File:

PDF, 99 KB

english, 2002

3

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

Handali, Jonathan D., Sunden, Kyle F., Thompson, Blaise J., Neff-Mallon, Nathan Andrew, Kaufman, Emily, Brunold, Thomas C., Wright, John C.

Journal:

Journal of Physical Chemistry A

Year:

2018

Language:

english

File:

PDF, 9.12 MB

english, 2018

4

Spectroscopic Elucidation of a Peroxo Ni2(μ-O2) Intermediate Derived from a Nickel(I) Complex and Dioxygen

Matthew T. Kieber-Emmons, Ralph Schenker, Glenn P. A. Yap, Thomas C. Brunold, Charles G. Riordan

Journal:

Angewandte Chemie

Year:

2004

Language:

english

File:

PDF, 135 KB

english, 2004

5

Spectroscopic Elucidation of a Peroxo Ni2(μ-O2) Intermediate Derived from a Nickel(I) Complex and Dioxygen

Matthew T. Kieber-Emmons, Ralph Schenker, Glenn P. A. Yap, Thomas C. Brunold, Charles G. Riordan

Journal:

Angewandte Chemie International Edition

Year:

2004

Language:

english

File:

PDF, 135 KB

english, 2004

6

ChemInform Abstract: Geometric and Electronic Structure/Function Correlations in Non-heme Iron Enzymes

Edward I. Solomon, Thomas C. Brunold, Mindy I. Davis, Jyllian N. Kemsley, Sang-Kyu Lee, Nicolai Lehnert, Frank Neese, Adrew J. Skulan, Yi-Shan Yang, Jing Zhou

Journal:

Year:

2000

File:

PDF, 25 KB

2000

7

Combined Spectroscopic/Computational Studies on Fe- and Mn-Dependent Superoxide Dismutases: Insights into Second-Sphere Tuning of Active Site Properties

Timothy A. Jackson, Thomas C. Brunold

Journal:

Year:

2004

File:

PDF, 53 KB

2004

8

Near-infrared emission from MnO2-4 in various host lattices

Thomas C. Brunold, Hans U. Güdel

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 250 KB

english, 1996

9

Absorption and luminescence spectroscopy of manganese-doped BaSO4 crystals

Thomas C. Brunold, Hans U. Güdel

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 513 KB

english, 1996

10

Absorption and luminescence spectroscopy of ferrate (VI) doped into crystals of K2MO4 (M = S, Se, Cr, Mo)

Thomas C. Brunold, Andreas Hauser, Hans U. Güdel

Journal:

Journal of Luminescence

Year:

1994

Language:

english

File:

PDF, 1005 KB

english, 1994

11

Spectroscopy of CrO4-4, MnO3-4 and FeO2-4: New (3d)2 luminophores in the NIR

Thomas Brunold, Markus Herren, Ueli Oetliker, Hans-Ueli Gu¨del, Ute Kesper, Christa Albrecht, Dirk Reinen

Journal:

Journal of Luminescence

Year:

1994

Language:

english

File:

PDF, 278 KB

english, 1994

12

Excited state properties of ferrate (VI) doped crystals of K2SO4 and K2CrO4

Thomas C. Brunold, Hans U. Güdel, Stefan Kück, Günter Huber

Journal:

Journal of Luminescence

Year:

1995

Language:

english

File:

PDF, 833 KB

english, 1995

13

Spectroscopically validated density functional theory studies of the B12 cofactors and their interactions with enzyme active sites

Thomas C. Brunold, Karen S. Conrad, Matthew D. Liptak, Kiyoung Park

Journal:

Coordination Chemistry Reviews

Year:

2009

Language:

english

File:

PDF, 1.09 MB

english, 2009

14

Absorption and luminescence spectroscopy of Zn2SiO4 willemite crystals doped with Co2+

Thomas C. Brunold, Hans U. Güdel, Enrico Cavalli

Journal:

Chemical Physics Letters

Year:

1996

Language:

english

File:

PDF, 896 KB

english, 1996

15

Optical spectroscopy of Ni2+ doped crystals of Zn2SiO4

Thomas C. Brunold, Hans U. Güdel, Enrico Cavalli

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 551 KB

english, 1997

16

Optical spectroscopy of V4+ doped crystals of Mg2SiO4 and Ca2GeO4

Thomas C. Brunold, Hans U. Güdel, Alexander A. Kaminskii

Journal:

Chemical Physics Letters

Year:

1997

Language:

english

File:

PDF, 625 KB

english, 1997

17

Laser potential of CrO43 — and MnO42− -doped crystals

Menno F. Hazenkamp, Thomas C. Brunold, Hans-U. Güdel

Journal:

Journal of Luminescence

Year:

1997

Language:

english

File:

PDF, 164 KB

english, 1997

18

Spectroscopic and computational characterization of the nickel-containing F430cofactor of methyl-coenzyme M reductase

Jennifer L. Craft, Yih-Chern Horng, Stephen W. Ragsdale, Thomas C. Brunold

Journal:

JBIC Journal of Biological Inorganic Chemistry

Year:

2004

Language:

english

File:

PDF, 1.36 MB

english, 2004

19

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

Thomas C. Brunold

Journal:

JBIC Journal of Biological Inorganic Chemistry

Year:

2004

Language:

english

File:

PDF, 293 KB

english, 2004

20

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

Olivia E. Johnson, Kelly C. Ryan, Michael J. Maroney, Thomas C. Brunold

Journal:

JBIC Journal of Biological Inorganic Chemistry

Year:

2010

Language:

english

File:

PDF, 824 KB

english, 2010

21

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

Kelly C. Ryan, Olivia E. Johnson, Diane E. Cabelli, Thomas C. Brunold, Michael J. Maroney

Journal:

JBIC Journal of Biological Inorganic Chemistry

Year:

2010

Language:

english

File:

PDF, 615 KB

english, 2010

22

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

Jessica D. Gardner, Li Yi, Stephen W. Ragsdale, Thomas C. Brunold

Journal:

JBIC Journal of Biological Inorganic Chemistry

Year:

2010

Language:

english

File:

PDF, 299 KB

english, 2010

23

Luminescence of CrO43− and MnO42− in various hosts

Thomas C. Brunold, Menno F. Hazenkamp, Hans U. Güdel

Journal:

Journal of Luminescence

Year:

1997

Language:

english

File:

PDF, 178 KB

english, 1997

24

Electronic structure of the oxygen activating intermediates of ribonucleotide reductase: the peroxo intermediate and a model complex of the high-valent intermediate, X

Andrew J. Skulan, Thomas C. Brunold, Melissa A. Hanson, Edward I. Solomon, Jeffrey Baldwin, J.Martin Bollinger Jr, Hua-fen Hsu, Lawrence Que Jr

Journal:

Journal of Inorganic Biochemistry

Year:

2003

Language:

english

File:

PDF, 98 KB

english, 2003

25

Mechanistic Study of Copper-Catalyzed Aerobic Oxidative Coupling of Arylboronic Esters and Methanol: Insights into an Organometallic Oxidase Reaction

King, Amanda E., Brunold, Thomas C., Stahl, Shannon S.

Journal:

Journal of the American Chemical Society

Year:

2009

Language:

english

File:

PDF, 327 KB

english, 2009

26

Electronic Structure Control of the Nucleophilicity of Transition Metal−Thiolate Complexes: An Experimental and Theoretical Study

Fox, Derek C., Fiedler, Adam T., Halfen, Heather L., Brunold, Thomas C., Halfen, Jason A.

Journal:

Journal of the American Chemical Society

Year:

2004

Language:

english

File:

PDF, 428 KB

english, 2004

27

Definitive Spectroscopic Determination of Zero-Field Splitting in High-Spin Cobalt(II)

Telser, Joshua, Krzystek, J., Zvyagin, S. A., Ozarowski, Andrew, Fiedler, Adam T., Brunold, Thomas C.

Journal:

Journal of the American Chemical Society

Year:

2004

Language:

english

File:

PDF, 190 KB

english, 2004

28

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

Gutman, Craig T., Brunold, Thomas C.

Journal:

Inorganic Chemistry

Year:

2012

Language:

english

File:

PDF, 2.44 MB

english, 2012

29

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

King, Amanda E., Ryland, Bradford L., Brunold, Thomas C., Stahl, Shannon S.

Journal:

Organometallics

Year:

2012

Language:

english

File:

PDF, 644 KB

english, 2012

30

Combined Spectroscopic/Computational Studies of Vitamin B 12 Precursors: Geometric and Electronic Structures of Cobinamides

Reig, Amanda J., Conrad, Karen S., Brunold, Thomas C.

Journal:

Inorganic Chemistry

Year:

2012

Language:

english

File:

PDF, 4.24 MB

english, 2012

31

Spectroscopic and Computational Studies of the Azide-Adduct of Manganese Superoxide Dismutase: Definitive Assignment of the Ligand Responsible for the Low-Temperature Thermochromism

Jackson, Timothy A., Karapetian, Anush, Miller, Anne-Frances, Brunold, Thomas C.

Journal:

Journal of the American Chemical Society

Year:

2004

Language:

english

File:

PDF, 549 KB

english, 2004

32

Combined Spectroscopic and Computational Analysis of the Vibrational Properties of Vitamin B 12 in its Co 3+ , Co 2+ , and Co 1+ Oxidation States

Park, Kiyoung, Brunold, Thomas C.

Journal:

Journal of Physical Chemistry B

Year:

2013

Language:

english

File:

PDF, 892 KB

english, 2013

33

Spectroscopic Studies of the Corrinoid/Iron−Sulfur Protein from Moorella thermoacetica

Stich, Troy A., Seravalli, Javier, Venkateshrao, Swarnalatha, Spiro, Thomas G., Ragsdale, Stephen W., Brunold, Thomas C.

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 282 KB

english, 2006

34

Ruthenium(VI) Doped into Single Crystals with the BaSO 4 and β-K 2 SO 4 Structures: Optical Absorption Spectra of RuO 42-

Brunold, Thomas C., Güdel, Hans U.

Journal:

Inorganic Chemistry

Year:

1997

Language:

english

File:

PDF, 284 KB

english, 1997

35

Probing the Role of the Histidine 759 Ligand in Cobalamin-Dependent Methionine Synthase †

Liptak, Matthew D., Fleischhacker, Angela S., Matthews, Rowena G., Brunold, Thomas C.

Journal:

Year:

2007

Language:

english

File:

PDF, 473 KB

english, 2007

36

Spectroscopic and Computational Characterization of the Base-off Forms of Cob(II)alamin

Liptak, Matthew D., Fleischhacker, Angela S., Matthews, Rowena G., Telser, Joshua, Brunold, Thomas C.

Journal:

Journal of Physical Chemistry B

Year:

2009

Language:

english

File:

PDF, 692 KB

english, 2009

37

Structural, Spectroscopic, and Computational Characterization of the Azide Adduct of Fe III (2,6-diacetylpyridinebis(semioxamazide)), a Functional Analogue of Iron Superoxide Dismutase

Gutman, Craig T., Guzei, Ilia A., Brunold, Thomas C.

Journal:

Inorganic Chemistry

Year:

2013

Language:

english

File:

PDF, 564 KB

english, 2013

38

Spectroscopic and Computational Studies of Glutathionylcobalamin: Nature of Co–S Bonding and Comparison to Co–C Bonding in Coenzyme B 12

Conrad, Karen S., Brunold, Thomas C.

Journal:

Inorganic Chemistry

Year:

2011

Language:

english

File:

PDF, 4.04 MB

english, 2011

39

Geometric and Electronic Structures of Manganese-Substituted Iron Superoxide Dismutase

Jackson, Timothy A., Gutman, Craig T., Maliekal, James, Miller, Anne-Frances, Brunold, Thomas C.

Journal:

Inorganic Chemistry

Year:

2013

Language:

english

File:

PDF, 1.27 MB

english, 2013

40

Facial tris cyclometalated rhodium(3+) and iridium(3+) complexes: their synthesis, structure, and optical spectroscopic properties

Colombo, Mirco G., Brunold, Thomas C., Riedener, Toni, Guedel, Hans U., Fortsch, Marcel, Buergi, Hans-Beat

Journal:

Inorganic Chemistry

Year:

1994

Language:

english

File:

PDF, 1.07 MB

english, 1994

41

Spectroscopic and Computational Studies on [(PhTt t Bu ) 2 Ni 2 (μ-O) 2 ]: Nature of the Bis-μ-oxo (Ni 3+ ) 2 “Diamond” Core

Schenker, Ralph, Mandimutsira, Beaven S., Riordan, Charles G., Brunold, Thomas C.

Journal:

Journal of the American Chemical Society

Year:

2002

Language:

english

File:

PDF, 284 KB

english, 2002

42

Pseudooctahedral Complexes of Vanadium(III): Electronic Structure Investigation by Magnetic and Electronic Spectroscopy

Krzystek, J., Fiedler, Adam T., Sokol, Jennifer J., Ozarowski, Andrew, Zvyagin, S. A., Brunold, Thomas C., Long, Jeffrey R., Brunel, Louis-Claude, Telser, Joshua

Journal:

Inorganic Chemistry

Year:

2004

Language:

english

File:

PDF, 281 KB

english, 2004

43

Reversible Dioxygen Binding to Hemerythrin. 2. Mechanism of the Proton-Coupled Two-Electron Transfer to O 2 at a Single Iron Center

Brunold, Thomas C., Solomon, Edward I.

Journal:

Journal of the American Chemical Society

Year:

1999

Language:

english

File:

PDF, 271 KB

english, 1999

44

Reversible Dioxygen Binding to Hemerythrin. 1. Electronic Structures of Deoxy- and Oxyhemerythrin

Brunold, Thomas C., Solomon, Edward I.

Journal:

Journal of the American Chemical Society

Year:

1999

Language:

english

File:

PDF, 205 KB

english, 1999

45

Geometric and Electronic Structure/Function Correlations in Non-Heme Iron Enzymes

Solomon, Edward I., Brunold, Thomas C., Davis, Mindy I., Kemsley, Jyllian N., Lee, Sang-Kyu, Lehnert, Nicolai, Neese, Frank, Skulan, Andrew J., Yang, Yi-Shan, Zhou, Jing

Journal:

Chemical Reviews

Year:

2000

Language:

english

File:

PDF, 2.87 MB

english, 2000

46

Spectral and Electronic Properties of Nitrosylcobalamin

Pallares, Ivan G., Brunold, Thomas C.

Journal:

Inorganic Chemistry

Year:

2014

Language:

english

File:

PDF, 4.66 MB

english, 2014

47

Spectroscopic and Computational Studies of Co 1+ Cobalamin: Spectral and Electronic Properties of the “Superreduced” B 12 Cofactor

Liptak, Mathew D., Brunold, Thomas C.

Journal:

Journal of the American Chemical Society

Year:

2006

Language:

english

File:

PDF, 402 KB

english, 2006

48

Spectroscopic and Computational Studies of Co 2+ Corrinoids: Spectral and Electronic Properties of the Biologically Relevant Base-On and Base-Off Forms of Co 2+ Cobalamin

Stich, Troy A., Buan, Nicole R., Brunold, Thomas C.

Journal:

Journal of the American Chemical Society

Year:

2004

Language:

english

File:

PDF, 655 KB

english, 2004

49

Comparison and Contrasts between the Active Site PKs of Mn-Superoxide Dismutase and Those of Fe-Superoxide Dismutase

Maliekal, James, Karapetian, Anush, Vance, Carrie, Yikilmaz, Emine, Wu, Qiang, Jackson, Timothy, Brunold, Thomas C., Spiro, Thomas G., Miller, Anne-Frances

Journal:

Journal of the American Chemical Society

Year:

2002

Language:

english

File:

PDF, 258 KB

english, 2002

50

Electronic Structure Studies of the Adenosylcobalamin Cofactor in Glutamate Mutase †

Brooks, Amanda J., Fox, Christel C., Marsh, E. Neil G., Vlasie, Monica, Banerjee, Ruma, Brunold, Thomas C.

Journal:

Year:

2005

Language:

english

File:

PDF, 294 KB

english, 2005