PUBLICATIONS

2025

82. Nelson, K.; Kazmierczak, N. P.; Cagan, D. A.; Follmer, A. H.; Scott, T. R.; Raj, S. L.; Garratt, D.; Powers-Riggs, N.; Gaffney, K. J.; Hadt, R. G.*; Cordones, A. A.*

Multiconfigurational Electronic Structure of Nickel Cross-Coupling Catalysts Revealed by X-ray Absorption Spectroscopy

J. Phys. Chem. Lett., 2025, 16, 87.

2024

81. Kazmierczak, N. P.;† Xia, K. T;† Sutcliffe, E.; Aalto, J. P.; Hadt, R. G.*

A Spectrochemical Series for Electron Spin Relaxation

ChemRxiv, 2024.

†Co-first authors

80. Sutcliffe, E.; Kazmierczak, N. P.; Hadt, R. G.*

Ultrafast, all-optical coherence of molecular electron spins in room-temperature water solution

Science 2024, 386 (6724), 888.

Check out the Caltech News feature

79. Totoiu, C. A.; Follmer, A. H.; Oyala, P. H.; Hadt, R. G.*

Probing Bioinorganic Electron Spin Decoherence Mechanisms with an Fe2S2 Metalloprotein

J. Phys. Chem B, 2024, 128 (42), 10417.

78. Mirzoyan, R.; Barrientos, H. F. K-H.; Hwang, K. H.; Hadt, R. G.*

Magnetic Field Effect on the Electrocatalytic Activity of Cobalt-Phosphate Oxyhydroxide Oxygen Evolving Thin Films

ChemRxiv, 2024.

77. Kazmierczak, N. P.; Oyala, P. H.; Hadt, R. G.*

Spectroscopic Signatures of Phonon Character in Molecular Electron Spin Relaxation

ACS Cent. Sci., 2024.

76. Lohaus, S. H.; Kazmierczak, N. P.; Luedecke, K. M.; Marx, B.; Nemykin, V. N.; Hadt, R. G.*

Quantifying the effects of peripheral substituents on the spin-lattice relaxation of a vanadyl molecular quantum bit

J. Porphyr. Phthalocyanines 2024, 28 (06), 383.

Invited submission for the SPP / JPP Young Investigator Award.

75. Cagan, D. A.; Bím, D.; Kazmierczak, N. P.; Hadt, R.G.*

Mechanisms of Photoredox Catalysis Featuring Nickel–Bipyridine Complexes

ACS Catal. 2024, 14 (11), 9055.

74. Sutcliffe, E.;† Cagan, D. A.;† Hadt, R. G.*

Ultrafast Photophysics of Ni(I)–Bipyridine Halide Complexes: Spanning the Marcus Normal and Inverted Regimes

J. Am. Chem. Soc. 2024, 146 (22), 15506.

†Co-first authors

73. Poh, Y. R.; Morozov, D.; Kazmierczak, N. P.; Hadt, R. G.; Groenhof, G.;* Yuen-Zhou, J.*

Alternant Hydrocarbon Diradicals as Optically Addressable Molecular Qubits

J. Am. Chem. Soc. 2024, 146 (22), 15549.

72. Smith, N.; Dasgupta, M.; Wych, D. C.; Dolamore, C.; Sierra, R. G.; Lisova, S.; Marchany-Rivera, D.; Cohen, A. E.; Boutet, S.; Hunter, M. S.; Kupitz, C.; Poitevin, F.; Moss III, F. R.; Mittan-Moreau, D. W.; Brewster, A. S.; Sauter, N. K.; Young, I. D.; Wolff, A. M.; Tiwari, V. K.; Kumar, N.; Berkowitz, D. B.; Hadt, R. G.; Thompson, M. C.; Follmer, A. H.; Wall, M. E.; Wilson, M. A.*

Changes in an enzyme ensemble during catalysis observed by high-resolution XFEL crystallography

Sci. Adv. 2024, 10, eadk7201.

71. Bím, D.; Luedecke, K. M.; Cagan, D. A.; Hadt, R. G.*

Light Activation and Photophysics of a Structurally Constrained Nickel(II)–Bipyridine Aryl Halide Complex

Inorg. Chem. 2024, 63 (9), 4120.

70. Kazmierczak, N. P.; Lopez, N. E.; Luedecke, K. M.; Hadt, R. G.*

Determining the Key Vibrations for Spin Relaxation in Ruffled Cu(II) Porphyrins via Resonance Raman Spectroscopy

Chem. Sci. 2024, 15, 2380.

Selected for the 2024 HOT Article Collection.

69. Mirzoyan, R.; Follmer, A.; Hadt, R. G.*

Observing Long-lived Photogenerated Holes in Cobalt Oxyhydroxide Oxygen Evolution Catalysts

ACS Appl. Energy Mater. 2024, 7 (7), 2837.

2023

68. Kazmierczak, N. P.;† Luedecke, K. M.;† Gallmeier, E. T.; Hadt, R. G.*

T1 Anisotropy Elucidates Spin Relaxation Mechanisms in an S = 1 Cr(IV) Optically Addressable Molecular Qubit

J. Phys. Chem. Lett. 2023, 14 (34), 7658.

†Co-first authors

67. McNicholas, B. J.;† Tong, Z. J.;† Bím, D.; Turro, R. F.; Kazmierczak, N. P.; Chalupský, J.; Reisman, S. E.; Hadt, R. G.*

Electronic Structures of Nickel(II)-Bis(indanyloxazoline)-dihalide Catalysts: Understanding Ligand Field Contributions That Promote C(sp2)–C(sp³) Cross-Coupling

Inorg. Chem. 2023, 62(34), 14010.

†Co-first authors.

66. Turro, R. F.; Wahlman, J. L. H.; Tong, Z. J.; Chen, X.; Yang, M.; Chen, E. P.; Hong, X.; Hadt, R. G.; Houk, K. N.; Yang, Y-F.; Reisman, S. E.*

Mechanistic Investigation of Ni-Catalyzed Reductive Cross-Coupling of Alkenyl and Benzyl Electrophiles

J. Am. Chem. Soc. 2023, 145 (27), 14705

65. Cagan, D. A.;† Bím, D.;† McNicholas, B. J.; Kazmierczak, N. P.; Oyala, P. H.; Hadt, R. G.*

Photogenerated Ni(I)–Bipyridine Halide Complexes: Structure–Function Relationships for Competitive C(sp²)–Cl Oxidative Addition and Dimerization Reactivity Pathways

Inorg. Chem. 2023, 62 (24), 9538.

†Co-first authors

64. McNicholas, B. J.;* Nie, C.; Jose, A.; Oyala, P. H.; Takase, M. K.; Henling, L. M.; Barth, A. T.; Amaolo, A.; Hadt, R. G.; Solomon, E. I.; Winkler, J. R.; Gray, H. B.;* Despagnet-Ayoub, E.*

Boronated Cyanometallates

Inorg. Chem.2023, 62 (7), 2959.

Selected for front cover (art by Gared C. Luquet).

2022

63. Follmer, A. H.;† Luedecke, K. M.;† Hadt, R. G.*

μ-Oxo Dimerization Effects on Ground- and Excited-State Properties of a Water-Soluble Iron Porphyrin CO2 Reduction Catalyst

Inorg. Chem. 2022, 61 (50), 20493.

†Co-first authors

62. Kazmierczak, N. P.; Hadt, R. G.*

Illuminating Ligand Field Contributions to Molecular Qubit Spin Relaxation via T1 Anisotropy

J. Am. Chem. Soc. 2022, 144 (45), 20804.

61. Cagan, D. A.; Bím, D.; Silva, B.; Kazmierczak, N. P.; McNicholas, B. J.; Hadt, R. G.*

Elucidating the Mechanism of Excited-State Bond Homolysis in Nickel–Bipyridine Photoredox Catalysts

J. Am. Chem. Soc. 2022, 144 (14), 6516.

Selected for ACS Spotlight.

2021

60. Li, N.; Hadt, R. G.*; Hayes, D.*; Chen, L. X.; Nocera, D. G.*

Detection of high-valent iron species in alloyed oxidic cobaltates for catalysing the oxygen evolution reaction

Nat. Commun. 2021, 12 (4218), 1-6.

59. Kazmierczak, N. P.; Mirzoyan, R.; Hadt, R. G.*

The Impact of Ligand Field Symmetry on Molecular Qubit Coherence

J. Am. Chem. Soc., 2021, 143 (42), 17305.

58. Hwang, S. J.; Hadt, R. G.; Ruccolo, S.; Gygi, D.; Zheng, S.-L.; Chen, Y.-S.; Nocera, D. G.*

Photohalogen Elimination Chemistry in Low-valent Binuclear Nickel Complexes

Polyhedron, 2021, 203, 115228.

57. Mirzoyan, R.; Kazmierczak, N. P.; Hadt, R. G.*

Deconvolving Contributions to Decoherence in Molecular Electron Spin Qubits: A Dynamic Ligand Field Approach

Chem. Eur. J. 2021, 27, 9482.

Selected by the editorial office as part of their Showcase for outstanding review-type articles.

Frontispiece artwork by David A. Cagan.

56. Gao, Y.; Hill, D. E.; Hao, W.; McNicholas, B. J.; Vantourout, J. C.; Hadt, R. G.; Reisman, S. E.*; Blackmond, D.*; Baran, P. S.*

Electrochemical Nozaki–Hiyama–Kishi Coupling: Scope, Applications, and Mechanism

J. Am. Chem. Soc., 2021, 143 (25), 9478.

55. Reinhard, M. E.; Mara, M. W.; Kroll, T.; Lim, H.; Hadt, R. G.; Alonso-Mori, R.; Chollet, M.; Glownia, J. M.; Nelson, S.; Sokaras, D.; Kunnus, K.; van Driel, T. B.; Hartsock, R. W.; Kjaer, K. S.; Weninger, C.; Biasin, E.; Gee, L. B.; Hodgson, K. O.; Hedman, B.; Bergmann, U.; Solomon, E. I.*; Gaffney, K. J.*

Short-lived metal-centered excited state initiates iron-methionine photodissociation in ferrous cytochrome c

Nat. Commun. 2021, 12 (1086), 1-8.

2020

54. Ribson, R. D.; Choi, G.; Hadt, R. G.*; Agapie, T.*

Controlling Singlet Fission with Coordination Chemistry-Induced Assembly of Dipyridyl Pyrrole Bipentacenes

ACS Cent. Sci. 2020, 6 (11), 2088.

53. Follmer, A. H.†; Ribson, R. D.†; Oyala, P. H.; Chen, G. Y.; Hadt, R. G.*

Understanding Covalent versus Spin–Orbit Coupling Contributions to Temperature Dependent Electron Spin Relaxation in Cupric and Vanadyl Phthalocyanines

J. Phys. Chem. A. 2020, 124 (44), 9252.

†Co-first authors

52. Cagan, D. A.†; Stroscio, G. D.†; Cusumano, A. Q.; Hadt, R. G.*

Multireference Description of Nickel–Aryl Bond Dissociation Processes in Photoredox Catalysis

J. Phys. Chem. A. 2020, 124 (48), 9915.

†Co-first authors

51. Li, N.; Keane, T. P.; Veroneau, S. S.; Hadt, R. G.; Hayes, D.; Chen, L. X.; Nocera, D. G.*

Template stabilized oxidic nickel oxygen evolution catalyst

Proc. Natl. Acad. Sci. 2020, 117 (28), 16187.

50. Ngo, D. X.; Del Ciello, S. A.; Barth, A. T.; Hadt, R. G.; Grubbs, R. H; Gray, H. B.*; McNicholas, B. J.*

Electronic Structures, Spectroscopy, and Electrochemistry of [M(diimine)(CN-BR3)4]2- (M = Fe, Ru; R = Ph, C6F5) Complexes

Inorg. Chem. 2020, 59 (14), 9594.

49. Stroscio, G. D.; Srnec, M.*; Hadt, R. G.*

Multireference Ground and Excited State Electronic Structures of Free- versus Iron Porphyrin-Carbenes

Inorg. Chem. 2020, 59 (13), 8707.

48. Higdon, N. J.; Barth, A. T.; Kozlowski, P. T.; Hadt, R. G.*

Spin–Phonon Coupling and Dynamic Zero-Field Splitting Contributions to Spin Conversion Processes in Iron(II) Complexes

J. Chem. Phys. 2020, 152, 204306. Part of the 2020 Emerging Investigators Special Collection.

47. Mirzoyan, R.; Hadt, R. G.*

“The Dynamic Ligand Field of a Molecular Qubit: Decoherence Through Spin-Phonon Coupling,”

Phys. Chem. Chem. Phys. 2020, 22, 11249.

Selected for the front cover (art by David A. Cagan)

Selected for the HOT articles collection.

2019

46. Stroscio, G. D.; Ribson, R. D.; Hadt, R. G.*

Quantifying Entatic States in Photophysical Processes: Applications to Copper Photosensitzers

Inorg. Chem. 2019, 58 (24), 16800.

Selected for cover (art by David A. Cagan).

45. Jette, C. I.; Tong, Z. J.; Hadt, R. G.*; Stoltz, B. M.*

Copper-Catalyzed Enantioselective Allylic Alkylation with a γ-Butyrolactone-Derived Silyl Ketene Acetal

Angew. Chem. Int. Ed. 2019, 58, 1-7.

Prior to Caltech

44. Snyder, B. E. R.; Bols, M. L.; Rhoda, H. M.; Vanelderen, P; Bottger, L. H.; Braun, A.; Yan, J. J.; Hadt, R. G.; Babicz, J. T. Jr.; Hu, M. Y.; Zhao, J.; Alp, E. E.; Hedman, B.; Hodgson, K. O.; Schoonheydt, R. A.; Sels, B. F.; Solomon, E. I.

Mechanism of selective benzene hydroxylation catalyzed by iron-containing zeolites

Proc. Natl. Acad. Sci. 2018, 115(48), 12124.

43. Hong, J.; Kelley, M. S.; Shelby, M. L.; Hayes, D.; Hadt, R. G.; Rimmerman, D.; Zhang, X.; Chen, L. X.

The Nature of the Long-Lived Excited State in a Ni(II) Phthalocyanine Complex Investigated by X-ray Transient Absorption Spectroscopy

Chem. Sus. Chem. 2018, 11(14), 2421.

42. Hayes, D.; Kohler, L.*; Hadt, R. G.*; Zhang, X.; Liu, C.; Mulfort, K. L.; Chen, L. X.

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

Chem. Sci. 2017, 9(4), 860. *Equal contributions.

41. Kohler, L. Hadt, R. G.; Hayes, D.; Chen, L. X.; Mulfort, K. L.

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

Dalton Trans. 2017, 46(38), 13088.

40. Mara, M.; Hadt, R. G.; Reinhart, M. E.; Kroll, T.; Lim, H.; Hartsock, R. W.; Alonso-Mori, R; Chollet, M; Glownia, J. M.; Nelson, S.; Sokaras, D.; Kunnus, K; Hodgson, K. O.; Hedman, B.; Bergmann, U.; Gaffney, K. J.; Solomon, E. I.

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

Science 2017, 356(6544), 1276. SSRL press release June 2017.

Featured News Article: How a Single Chemical Bond Balances Cells Between Life and Death

39. Kjaer, K. S.; Zhang, W.; Alonso-Mori, R.; Bergmann, U.; Chollet, M.; Hadt, R. G.; Hartsock, R. W.; Harlang, T.; Kroll, T.; Kubicek, K; Lemke, H. T.; Liang, H. W.; Liu, Y.; Nielsen, M. M.; Robinson, J. S.; Solomon, E. I.; Sokaras, D.; van Driel, T. B.; Weng, T.-C.; Zhu, D.; Persson, P.; Wämmark, K; Sundström, V; Gaffney, K. J.

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

Struc. Dyn. 2017, 4(4), 044030. Special issue in memory of Ahmed Zewail.

38. Kelley, M. S.; Shelby, M. L.; Mara, M. W.; Haldrup, K.; Hayes, D.; Hadt, R. G.; Zhang, X. Stickrath, A. B.; Ruppert, R.; Sauvage, J. P.; Zhu, D.; Lemke, H. T.; Chollet, M.; Schatz, G. C.; Chen, L. X.

Ultrafast dynamics of two copper bis-phenathroline complexes measured by x-ray transient absorption spectroscopy

J. Phys. B. 2017, 50(15), 154003. Special issue on Problems of Light Energy Conversion, Light Harvesting.

37. Brodsky, C. N.*; Hadt, R. G.*; Hayes, D.; Reinhart, B. J.; Li, N.; Chen, L. X.; Nocera, D. G.

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

Proc. Natl. Acad. Sci. 2017, 114(15), 3855. *Co first authors. ANL press release June 2017.

Featured News Article: Chemical “dance” of cobalt catalysis could pave way to solar fuels

36. Li, N.*; Bediako, D. K.*; Hadt, R. G.; Hayes, D.; Kempa, T. J.; von Cube, F.; Bell, D. C.; Chen, L. X.; Nocera, D. G.

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

Proc. Natl. Acad. Sci. 2017, 114(7) 1486. *Co first authors.

35. Zhang, W.; Kjaer, K. S.; Alonso-Mori, R.; Bergmann, U.; Chollet, M.; Fredin, L. A.; Hadt, R. G.; Hartsock, R. W.; Harlang, T.; Kroll, T.; Kubicek, K; Lemke, H. T.; Liang, W.; Liu, Y.; Nielsen, M. M.; Persson, P.; Robinson, J. S.; Solomon, E. I.; Sun, Z.; Sokaras, D.; van Driel, T. B.; Weng, T.-C.; Zhu, D.; Warnmark, K; Sundström, V; Gaffney, K. J.

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

Chem. Sci. 2017, 8(1), 515.

34. Hayes, D.; Hadt, R. G.; Emery, J. D.; Cordones, A. A.; Martinson, A. B. F.; Shelby, M. L.; Fransted, K. A.; Dahlberg, P. D.; Hong, J.; Zhang, X.; Kong, Q.; Schoenlein, R. W.; Chen, L. X.

Electronic and nuclear contributions to time-resolved optical and X-ray absorption spectra of hematite and insights into photoelectrochemical performance

Energy Environ. Sci. 2016, 9(12), 3754.

33. Hadt, R. G.; Hayes, D.; Brodsky, C. N.; Ullman, A. J.; Casa, D. M.; Upton, M. H.; Nocera, D. N.; Chen, L. X.

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

J. Am. Chem. Soc. 2016, 138(34), 11017.

32. Solomon, E. I.; Hadt, R. G.; Snyder, B. E. R.

Activating Metal Sites for Biological Electron Transfer

Isr. J. Chem. 2016, 56(9-10), 649. Special Issue in honor of Harry Gray’s 80th birthday.

31. Li, L.*; Hadt, R. G.*; Yao, S.; Cai, Z.; Wu, Q.; Lo, W.; Chen, L. X.; Yu, L.

Photocatalysts Based on Cobalt-Chelating Conjugated Polymers for Hydrogen Evolution from Water

Chem. Mater. 2016, 28(15), 5394. *Co first authors.

30. Hwang, S. J.; Anderson, B. L.; Powers, D. C.; Maher, A. G.; Hadt, R. G.; Nocera, D. G.

Halogen Photoelimination from Monomeric Nickel(III) Complexes Enabled by the Secondary Coordination Sphere

Organometallics 2015, 34(19), 4766. Special issue in honor of Gregory Hillhouse.

29. Hwang, S. J.; Powers, D. C.; Maher, A. G.; Anderson, B. L.; Hadt, R. G.; Zheng, S.-L.; Chen, Y.-S.; Nocera, D. G.

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

J. Am. Chem. Soc. 2015, 137(20), 6472.

28. Vanelderen, P.; Snyder, B. E. R.; Tsai, M.-L.; Hadt, R. G., Vancauwenbergh, J. Coussens, O.; Schoonheydt, R. A.; Sels, B. F.; Solomon, E. I.

Spectroscopic Definition of the Copper Active Sites in Mordenite: Selective Methane Oxidation

J. Am. Chem. Soc. 2015, 137(19), 6383.

27. Kroll, T.; Hadt, R. G.; Wilson, S. A.; Lundberg, M.; Yan, J. J.; Weng, T. C.; Sokaras, D.; Alonso-Mori, R. A.; Casa, D.; Upton, M.; Hedman, B.; Hodgson, K. O.; Solomon, E. I.

Resonant Inelastic X-ray Scattering on Ferrous and Ferric bis-imidazole Porphyrin and Cytochrome c: Nature and Role of the Axial Methionine-Fe Bond

J. Am. Chem. Soc. 2014, 136(52), 18087.

26. Hadt, R. G.; Gorelsky, S. I.; Solomon, E. I.

Anisotropic Covalency Contributions to Superexchange Pathways in Type One Copper Sites

J. Am. Chem. Soc. 2014, 136(42), 15034.

25. Nguyen, A; Hadt, R. G.; Solomon, E. I.; Tilley, T. D.

Efficient C-H Bond Activations via O2Cleavage by a Dianionic Cobalt(II) Complex

Chem. Sci. 2014, 5(7), 2874. Top 25 downloaded articles for Q2 2014.

24. Zhang, W.; Alonso-Mori, R.; Bergmann, U.; Chollet; M.; Hadt, R. G.; Hartsock, R. W.; Kroll, T.; Kjaer, K. S.; Kubicek, K.; Lemke, H. T.; Liang, H. W.; Meyer, D. A.; Nielsen, M. M.; Purser, C.; Robinson, J. S.; Solomon, E. I.; Sun, Z.; Sokaras, D.; van Driel, T. B.; Weng, T.-C.; Zhu, D.; Gaffney, K. J.

Tracking Excited State Charge and Spin Dynamics in Iron Coordination Complexes

Nature 2014, 509(7500), 345.

23. Vanelderen, P. V.; Vacauwenbergh, J.; Tsai, M.-L.; Hadt, R. G.; Solomon, E. I.; Schoonheydt, R. A; Sels, B. F.

Spectroscopy and Redox Chemistry of Copper in Mordenite

Chem. Phys. Chem. 2014, 15(1), 91. Cover Article.

22. Tsai, M.-L.; Hadt, R. G.; Vanelderen, P.; Sels, B. F; Schoonheydt, R. A.; Solomon, E. I.

[Cu2O]2+Active Site Formation in Cu-ZSM-5: Geometric and Electronic Structure Requirements for N2O Activation

J. Am. Chem. Soc. 2014, 136(9), 3522.

21. Solomon, E. I.; Heppner, D. E.; Pierce, E.; Ginsbach, J. G.; Cirera, J.; Qayyum, M.; Kieber-Emmons, M. T.; Kjaergaard, C. H.; Hadt, R. G.; Tian, T.

Copper Active Sites in Biology

Chem. Rev. 2014, 114, 3659. Thematic Issue: Bioinorganic Enzymology II.

20. Sieracki, N. A.*; Tian, S.*; Hadt, R. G.*; Zhang, J.-L; Woertink, J. S.; Nilges, M. J.; Sun, F.; Solomon, E. I.; Lu, Y.

Copper-sulfenate Complex from Oxidation of a Cavity Mutant of Pseudomonas aeruginosa Azurin

Proc. Natl. Acad. Sci. 2014, 111(3), 918. *Co first authors.

19. Tsai, M.-L.; Hadt, R. G.; Marshall, N. M.; Wilson, T. D.; Lu, Y.; Solomon, E. I.

Axial Interactions in the Mixed-Valent Binuclear CuA Active Site: Role of the Axial Methionine in Electron Transfer

Proc. Natl. Acad. Sci. 2013, 110(36), 14658.

18. Hadt, R. G.; Sun, N.; Marshall, N. M; Lu, Y.; Hodgson, K. O.; Hedman, B.; Solomon, E. I.

Spectroscopic and DFT Studies of Second-sphere Variants of the Type 1 Copper Site in Azurin: Covalent and Non-local Electrostatic Contributions to Reduction Potentials

J. Am. Chem. Soc. 2012, 134(40), 16701.

17. Hadt, R. G.; Xie, X.; Pauleta, S. R.; Moura, I.; Solomon, E. I.

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

J. Inorg. Biochem. 2012, 115, 155. Special Issue in Honor of Hans Freeman.

16. Durand, F.; Kjaergaard, C. H., Suraniti, E.; Gounel, S.; Hadt, R. G.; Solomon, E. I.; Mano, N.

Bilirubin Oxidase from Bacillus pumilus: A Promising Enzyme for the Elaboration of Efficient Cathodes in Biofuel Cells

Biosensors and Bioelectronics 2012, 35(1), 140.

15. Vanelderen, P., Hadt, R. G.; Smeets, P. J., Solomon, E. I.; Schoonheydt, R. A.; Sels, B. F.

Cu-ZSM-5: A Biomimetic Inorganic Model for Methane Oxidation

J. Catalysis 2011, 284(2), 157.

14. Solomon, E. I. & Hadt, R. G.

Recent Advances in Understanding Blue Copper Proteins

Coord. Chem. Rev. 2011, 255(7-8), 774.

13. Nemykin, V. N. & Hadt, R. G.

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?

J. Phys. Chem. A 2010, 114(45), 12062.

12. Smeets, P. J.; Hadt, R. G.; Woertink, J. S.; Vanelderen, P.; Schoonheydt, R. A.; Sels, B. F.; Solomon, E. I.

Oxygen Precursor to the Reactive Intermediate in Methanol Synthesis by Cu-ZSM-5

J. Am. Chem. Soc. 2010, 132(42), 14736.

11. Nemykin, V. N.; Rohde, G. T.; Barrett, C. D.; Hadt, R. G.; Sabin, J. R.; Reina, G.; Galloni, P.; Floris, B.

Long-range Electronic Communication in Free-base Meso-poly(ferrocenyl)-containing Porphyrins

Inorg. Chem. 2010, 49(16), 7497.

10. Hadt, R. G.; Nemykin, V. N.; Olsen, J. G.; Basu, P.

Comparative Calculation of EPR Spectral Parameters in [MoVOX4]–, [MoVOX5]2-, and [MoVOX4(H2O)]–Complexes

Phys. Chem. Chem. Phys. 2009, 11(44), 10377.

9. Nemykin, V. N.; Rohde, G. T.; Barrett, C. D.; Hadt, R. G.; Bizzarri, C.; Galloni, P.; Floris, B; Nowik, I; Herber, R. H.; Marrani, A. G.; Zanoni, R.; Loim, N. M.

Electron-Transfer Processes in Metal-Free Tetraferrocenylporphyrin. Understanding Internal Interactions To Access Mixed-Valence States Potentially Useful for Quantum Cellular Automata

J. Am. Chem. Soc. 2009, 131(41), 14969–14978.

8. Xie, X.; Hadt, R. G.; Pauleta, S.; Moura, I; Solomon, E. I.

A Variable Temperature Spectroscopic Study on P. pantotrophus Pseudoazurin: Protein Constraints on the Blue Cu Site

J. Inorg. Biochem. 2009, 103(10), 1307. Special Issue Containing Contributions from the First Latin American Meeting on Biological Inorganic Chemistry – LABIC 2008.

7. Hadt, R. G.& Nemykin, V. N.

Exploring the Ground and Excited State Potential Energy Surfaces of the Mixed-Valence Biferrocenium Complex

Inorg. Chem. 2009,48(9), 8297.

6. Nemykin, V. N.; Galloni, P; Floris, B; Barrett, C. D.; Hadt, R. G.; Subbotin, R. I.; Polshin, E. V.; Marrani, A. G.; Zanoni; R.; Nikolay, N. M.

Metal-free and Transition-Metal Tetraferrocenylporphyrins Part 1: Synthesis, Characterization, Electronic Structure, and Conformational Flexibility of Neutral Compounds

Dalton Trans. 2008, 32, 4233.

5. Nowik, I; Herber, R. H; Grosland, J. O.; Hadt, R. G.; Nemykin, V. N.

Metal Atom Dynamics in Organometallics: Cyanoferrocenes

Organometallic Chem. 2008, 693(10), 1850.

4. Nemykin, V. N.; Hadt, R. G.; Belosludov, R. V.; Mizuseki, H; Kawazoe, Y.

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