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Items: 39


Mechanism of selective benzene hydroxylation catalyzed by iron-containing zeolites.

Snyder BER, Bols ML, Rhoda HM, Vanelderen P, Böttger LH, Braun A, Yan JJ, Hadt RG, Babicz JT Jr, Hu MY, Zhao J, Alp EE, Hedman B, Hodgson KO, Schoonheydt RA, Sels BF, Solomon EI.

Proc Natl Acad Sci U S A. 2018 Nov 27;115(48):12124-12129. doi: 10.1073/pnas.1813849115. Epub 2018 Nov 14.


The Nature of the Long-Lived Excited State in a NiII Phthalocyanine Complex Investigated by X-Ray Transient Absorption Spectroscopy.

Hong J, Kelley MS, Shelby ML, Hayes DK, Hadt RG, Rimmerman D, Zhang X, Chen LX.

ChemSusChem. 2018 Jul 20;11(14):2421-2428. doi: 10.1002/cssc.201800777. Epub 2018 Jul 4.


Excited state electron and energy relays in supramolecular dinuclear complexes revealed by ultrafast optical and X-ray transient absorption spectroscopy.

Hayes D, Kohler L, Hadt RG, Zhang X, Liu C, Mulfort KL, Chen LX.

Chem Sci. 2017 Nov 28;9(4):860-875. doi: 10.1039/c7sc04055e. eCollection 2018 Jan 28.


Synthesis, structure, and excited state kinetics of heteroleptic Cu(i) complexes with a new sterically demanding phenanthroline ligand.

Kohler L, Hadt RG, Hayes D, Chen LX, Mulfort KL.

Dalton Trans. 2017 Oct 14;46(38):13088-13100. doi: 10.1039/c7dt02476b. Epub 2017 Sep 25.


Activating Metal Sites for Biological Electron Transfer.

Solomon EI, Hadt RG, Snyder BER.

Isr J Chem. 2016 Oct;56(9-10):649-659. doi: 10.1002/ijch.201600016. Epub 2016 Aug 1.


Ligand manipulation of charge transfer excited state relaxation and spin crossover in [Fe(2,2'-bipyridine)2(CN)2].

Kjær KS, Zhang W, Alonso-Mori R, Bergmann U, Chollet M, Hadt RG, Hartsock RW, Harlang T, Kroll T, Kubiček K, Lemke HT, Liang HW, Liu Y, Nielsen MM, Robinson JS, Solomon EI, Sokaras D, van Driel TB, Weng TC, Zhu D, Persson P, Wärnmark K, Sundström V, Gaffney KJ.

Struct Dyn. 2017 Jun 6;4(4):044030. doi: 10.1063/1.4985017. eCollection 2017 Jul.


Metalloprotein entatic control of ligand-metal bonds quantified by ultrafast x-ray spectroscopy.

Mara MW, Hadt RG, Reinhard ME, Kroll T, Lim H, Hartsock RW, Alonso-Mori R, Chollet M, Glownia JM, Nelson S, Sokaras D, Kunnus K, Hodgson KO, Hedman B, Bergmann U, Gaffney KJ, Solomon EI.

Science. 2017 Jun 23;356(6344):1276-1280. doi: 10.1126/science.aam6203.


Manipulating charge transfer excited state relaxation and spin crossover in iron coordination complexes with ligand substitution.

Zhang W, Kjær KS, Alonso-Mori R, Bergmann U, Chollet M, Fredin LA, Hadt RG, Hartsock RW, Harlang T, Kroll T, Kubiček K, Lemke HT, Liang HW, Liu Y, Nielsen MM, Persson P, Robinson JS, Solomon EI, Sun Z, Sokaras D, van Driel TB, Weng TC, Zhu D, Wärnmark K, Sundström V, Gaffney KJ.

Chem Sci. 2017 Jan 1;8(1):515-523. doi: 10.1039/c6sc03070j. Epub 2016 Aug 25.


In situ characterization of cofacial Co(IV) centers in Co4O4 cubane: Modeling the high-valent active site in oxygen-evolving catalysts.

Brodsky CN, Hadt RG, Hayes D, Reinhart BJ, Li N, Chen LX, Nocera DG.

Proc Natl Acad Sci U S A. 2017 Apr 11;114(15):3855-3860. doi: 10.1073/pnas.1701816114. Epub 2017 Mar 27.


Influence of iron doping on tetravalent nickel content in catalytic oxygen evolving films.

Li N, Bediako DK, Hadt RG, Hayes D, Kempa TJ, von Cube F, Bell DC, Chen LX, Nocera DG.

Proc Natl Acad Sci U S A. 2017 Feb 14;114(7):1486-1491. doi: 10.1073/pnas.1620787114. Epub 2017 Jan 30.


X-ray Spectroscopic Characterization of Co(IV) and Metal-Metal Interactions in Co4O4: Electronic Structure Contributions to the Formation of High-Valent States Relevant to the Oxygen Evolution Reaction.

Hadt RG, Hayes D, Brodsky CN, Ullman AM, Casa DM, Upton MH, Nocera DG, Chen LX.

J Am Chem Soc. 2016 Aug 31;138(34):11017-30. doi: 10.1021/jacs.6b04663. Epub 2016 Aug 24.


Pushing Single-Oxygen-Atom-Bridged Bimetallic Systems to the Right: A Cryptand-Encapsulated Co-O-Co Unit.

Stauber JM, Bloch ED, Vogiatzis KD, Zheng SL, Hadt RG, Hayes D, Chen LX, Gagliardi L, Nocera DG, Cummins CC.

J Am Chem Soc. 2015 Dec 16;137(49):15354-7. doi: 10.1021/jacs.5b09827. Epub 2015 Dec 7.


Trap-Free Halogen Photoelimination from Mononuclear Ni(III) Complexes.

Hwang SJ, Powers DC, Maher AG, Anderson BL, Hadt RG, Zheng SL, Chen YS, Nocera DG.

J Am Chem Soc. 2015 May 27;137(20):6472-5. doi: 10.1021/jacs.5b03192. Epub 2015 May 15.


Spectroscopic definition of the copper active sites in mordenite: selective methane oxidation.

Vanelderen P, Snyder BE, Tsai ML, Hadt RG, Vancauwenbergh J, Coussens O, Schoonheydt RA, Sels BF, Solomon EI.

J Am Chem Soc. 2015 May 20;137(19):6383-92. doi: 10.1021/jacs.5b02817. Epub 2015 May 7.


Resonant inelastic X-ray scattering on ferrous and ferric bis-imidazole porphyrin and cytochrome c: nature and role of the axial methionine-Fe bond.

Kroll T, Hadt RG, Wilson SA, Lundberg M, Yan JJ, Weng TC, Sokaras D, Alonso-Mori R, Casa D, Upton MH, Hedman B, Hodgson KO, Solomon EI.

J Am Chem Soc. 2014 Dec 31;136(52):18087-99. doi: 10.1021/ja5100367. Epub 2014 Dec 18.


Anisotropic covalency contributions to superexchange pathways in type one copper active sites.

Hadt RG, Gorelsky SI, Solomon EI.

J Am Chem Soc. 2014 Oct 22;136(42):15034-45. doi: 10.1021/ja508361h. Epub 2014 Oct 13.


Efficient C-H Bond Activations via O2 Cleavage by a Dianionic Cobalt(II) Complex.

Nguyen AI, Hadt RG, Solomon EI, Tilley TD.

Chem Sci. 2014 Jul 1;5(7):2874-2878.


Tracking excited-state charge and spin dynamics in iron coordination complexes.

Zhang W, Alonso-Mori R, Bergmann U, Bressler C, Chollet M, Galler A, Gawelda W, Hadt RG, Hartsock RW, Kroll T, Kjær KS, Kubiček K, Lemke HT, Liang HW, Meyer DA, Nielsen MM, Purser C, Robinson JS, Solomon EI, Sun Z, Sokaras D, van Driel TB, Vankó G, Weng TC, Zhu D, Gaffney KJ.

Nature. 2014 May 15;509(7500):345-8. doi: 10.1038/nature13252. Epub 2014 May 7.


Copper active sites in biology.

Solomon EI, Heppner DE, Johnston EM, Ginsbach JW, Cirera J, Qayyum M, Kieber-Emmons MT, Kjaergaard CH, Hadt RG, Tian L.

Chem Rev. 2014 Apr 9;114(7):3659-853. doi: 10.1021/cr400327t. Epub 2014 Mar 3. Review. No abstract available.


[Cu2O]2+ active site formation in Cu-ZSM-5: geometric and electronic structure requirements for N2O activation.

Tsai ML, Hadt RG, Vanelderen P, Sels BF, Schoonheydt RA, Solomon EI.

J Am Chem Soc. 2014 Mar 5;136(9):3522-9. doi: 10.1021/ja4113808. Epub 2014 Feb 21.


Spectroscopy and redox chemistry of copper in mordenite.

Vanelderen P, Vancauwenbergh J, Tsai ML, Hadt RG, Solomon EI, Schoonheydt RA, Sels BF.

Chemphyschem. 2014 Jan 13;15(1):91-9. doi: 10.1002/cphc.201300730.


Copper-sulfenate complex from oxidation of a cavity mutant of Pseudomonas aeruginosa azurin.

Sieracki NA, Tian S, Hadt RG, Zhang JL, Woertink JS, Nilges MJ, Sun F, Solomon EI, Lu Y.

Proc Natl Acad Sci U S A. 2014 Jan 21;111(3):924-9. doi: 10.1073/pnas.1316483111. Epub 2014 Jan 3.


Axial interactions in the mixed-valent CuA active site and role of the axial methionine in electron transfer.

Tsai ML, Hadt RG, Marshall NM, Wilson TD, Lu Y, Solomon EI.

Proc Natl Acad Sci U S A. 2013 Sep 3;110(36):14658-63. doi: 10.1073/pnas.1314242110. Epub 2013 Aug 20.


Spectroscopic and DFT studies of second-sphere variants of the type 1 copper site in azurin: covalent and nonlocal electrostatic contributions to reduction potentials.

Hadt RG, Sun N, Marshall NM, Hodgson KO, Hedman B, Lu Y, Solomon EI.

J Am Chem Soc. 2012 Oct 10;134(40):16701-16. doi: 10.1021/ja306438n. Epub 2012 Oct 2.


Analysis of resonance Raman data on the blue copper site in pseudoazurin: excited state π and σ charge transfer distortions and their relation to ground state reorganization energy.

Hadt RG, Xie X, Pauleta SR, Moura I, Solomon EI.

J Inorg Biochem. 2012 Oct;115:155-62. doi: 10.1016/j.jinorgbio.2012.03.006. Epub 2012 Mar 30.


Bilirubin oxidase from Bacillus pumilus: a promising enzyme for the elaboration of efficient cathodes in biofuel cells.

Durand F, Kjaergaard CH, Suraniti E, Gounel S, Hadt RG, Solomon EI, Mano N.

Biosens Bioelectron. 2012 May 15;35(1):140-6. doi: 10.1016/j.bios.2012.02.033. Epub 2012 Feb 25.


Cu-ZSM-5: A biomimetic inorganic model for methane oxidation.

Vanelderen P, Hadt RG, Smeets PJ, Solomon EI, Schoonheydt RA, Sels BF.

J Catal. 2011 Dec 1;284(2):157-164. Epub 2011 Nov 14.


Interpretation of the UV-vis spectra of the meso(ferrocenyl)-containing porphyrins using a TDDFT approach: is Gouterman's classic four-orbital model still in play?

Nemykin VN, Hadt RG.

J Phys Chem A. 2010 Nov 18;114(45):12062-6. doi: 10.1021/jp1083828. Epub 2010 Oct 27.


Oxygen precursor to the reactive intermediate in methanol synthesis by Cu-ZSM-5.

Smeets PJ, Hadt RG, Woertink JS, Vanelderen P, Schoonheydt RA, Sels BF, Solomon EI.

J Am Chem Soc. 2010 Oct 27;132(42):14736-8. doi: 10.1021/ja106283u.


Long-range electronic communication in free-base meso-poly(ferrocenyl)-containing porphyrins.

Nemykin VN, Rohde GT, Barrett CD, Hadt RG, Sabin JR, Reina G, Galloni P, Floris B.

Inorg Chem. 2010 Aug 16;49(16):7497-509. doi: 10.1021/ic101012a.


Comparative calculation of EPR spectral parameters in [Mo(V)OX4]-, [Mo(V)OX5]2-, and [Mo(V)OX4(H2O)]- complexes.

Hadt RG, Nemykin VN, Olsen JG, Basu P.

Phys Chem Chem Phys. 2009 Nov 28;11(44):10377-84. doi: 10.1039/b905554a. Epub 2009 Sep 30.


Electron-transfer processes in metal-free tetraferrocenylporphyrin. Understanding internal interactions to access mixed-valence States potentially useful for quantum cellular automata.

Nemykin VN, Rohde GT, Barrett CD, Hadt RG, Bizzarri C, Galloni P, Floris B, Nowik I, Herber RH, Marrani AG, Zanoni R, Loim NM.

J Am Chem Soc. 2009 Oct 21;131(41):14969-78. doi: 10.1021/ja905310h.


A variable temperature spectroscopic study on Paracoccuspantotrophus pseudoazurin: protein constraints on the blue Cu site.

Xie X, Hadt RG, Pauleta SR, González PJ, Un S, Moura I, Solomon EI.

J Inorg Biochem. 2009 Oct;103(10):1307-13. doi: 10.1016/j.jinorgbio.2009.04.012. Epub 2009 May 7.


Exploring the ground and excited state potential energy landscapes of the mixed-valence biferrocenium complex.

Hadt RG, Nemykin VN.

Inorg Chem. 2009 May 4;48(9):3982-92. doi: 10.1021/ic801801m.


Metal-free and transition-metal tetraferrocenylporphyrins part 1: synthesis, characterization, electronic structure, and conformational flexibility of neutral compounds.

Nemykin VN, Galloni P, Floris B, Barrett CD, Hadt RG, Subbotin RI, Marrani AG, Zanoni R, Loim NM.

Dalton Trans. 2008 Aug 28;(32):4233-46. doi: 10.1039/b805156a. Epub 2008 Jul 9.


Preparation, characterization, molecular and electronic structures, TDDFT, and TDDFT/PCM study of the solvatochromism in cyanovinylferrocenes.

Nemykin VN, Makarova EA, Grosland JO, Hadt RG, Koposov AY.

Inorg Chem. 2007 Nov 12;46(23):9591-601. Epub 2007 Oct 6.


Mixed-valence states formation in conformationally flexible metal-free 5,10,15,20-tetraferrocenylporphyrin and 5,10-bisferrocenyl-15,20-bisphenylporphyrin.

Nemykin VN, Barrett CD, Hadt RG, Subbotin RI, Maximov AY, Polshin EV, Koposov AY.

Dalton Trans. 2007 Aug 21;(31):3378-89. Epub 2007 Jun 4.


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