Publications

65. 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), 2959-2981. Selected for front cover (art by Gared C. Luquet). 
64. 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), 20493-20500. †Co-first authors.
63. 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), 20804-20814.
62. 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), 6516-6531. Selected for JACS Spotlight.
61. Hoffman, S.; Yu, J-X.; Liu, S-L.; Brantley, C.; Stroscio, G. D.; Hadt, R. G.; Christou, G.; Zhang, X-G.; Cheng, H-P.* “Majorana Zero Modes Emulated in a Magnetic Molecule Chain,” arXiv. 2021, Preprint.
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), 17305-17315.
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, 9482-9494. 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), 9478-9488.
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. 
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), 2088-2096.
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), 9252-9260. †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), 9915-9922. †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), 16187-16192.
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), 9594-9604.
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), 8707-8715.
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, 11249-11265. Selected for front cover (art by David A. Cagan) and part of the HOT articles collection.   
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), 16800-16817. 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.  
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.
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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.
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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. “Influence of Molecular Geometry, Exchange-Correlation Functional, and Solvent Effects in the Modeling of Vertical Excitation Energies in Phthalocyanines Using TDDFT and PCM-TDDFT Methods: Can Modern Computational Chemistry Methods Explain Experimental Controversies?,” J. Phys. Chem. A. 2007, 111(50), 12901.
3. Nemykin, V. N.; Makarova, E. A.; Grosland, J. O.; Hadt, R. G.; Koposov, A. Y. “Preparation, Characterization, Molecular and Electronic Structures, TDDFT, and TDDFT/PCM Study of the Solvatochromism in Cyanovinylferrocenes,” Inorg. Chem. 2007, 46(23), 9591.
2. Nemykin, V. N.; Barrett, C. D.; Hadt, R. G.; Subbotin, R. I.; Maximov, A. Y.; Polshin, E. V.; Koposov, A. Y. “Mixed-Valence States Formation in Conformationally Flexible Metal-free 5,10,15,20-tetraferrocenylporphyrin and 5,10-bisferrocenyl-15,20-bisphenylporphyrin,” Dalton Trans. 2007, 31, 3378.
1. Nemykin, V. N. & Hadt, R. G. “Influence of Hartree-Fock Exchange on the Calculated Mössbauer Isomer Shifts and Quadrupole Splittings in Ferrocene Derivatives Using Density Functional Theory,” Inorg. Chem. 2006, 45(20), 8297.