Bioinorganic
147) Linh N. V. Le†, Tianyi He†, Justin P. Joyce†, Paul H. Oyala, Serena DeBeer, and Theodor Agapie. "Molybdenum-Iron-Sulfur Cluster with a Bridging Carbide Ligand as a Partial FeMoco Model: CO Activation, EPR Studies, and Bonding Insight." J. Am. Chem. Soc. 2025, 147, 11216-11226. link
135) Linh N.V. Le, Justin P. Joyce, Paul H. Oyala, Serena DeBeer, and Theodor Agapie. "Highly Activated Terminal Carbon Monoxide Ligand in an Iron-Sulfur Cluster Model of FeMco with Intermediate Local Spin State at Fe." J. Am. Chem. Soc. 2024, 146, 5045-5050. link
134) Davide Lionetti, Sandy Suseno, Angela A. Shiau, Graham de Ruiter, and Theodor Agapie. "Redox Processes Involving Oxygen: The Surprising Influence of Redox-Inactive Lewis Acids." JACS Au. 2024, 4, 344-368. link
130) Angela A. Shiau, Heui Beom Lee, Paul H. Oyala, and Theodor Agapie. "Coordination Number in High-Spin—Low-Spin Equilibrium in Cluster Models of the S2 State of the Oxygen Evolving Complex." J. Am. Chem. Soc. 2023, 145, 14592-14598. link
125) Anna G. Scott and Theodor Agapie. "Synthesis of a Fe3-Carbyne Motif by Oxidation of an Alkyl Ligated Iron-Sulfur (WFe3S3) Cluster." J. Am. Chem. Soc. 2023, 145, 2-6. link
122) Angela A. Shiau, Heui Beom Lee, Paul H. Oyala, and Theodor Agapie. "MnIV4O4 Model of the S3 Intermediate of the Oxygen-Evolving Complex: Effect of the Dianionic Disiloxide Ligand." Inorg. Chem. 2022, 62, 1791-1796. link
114) Linh N. V. Le, Gwendolyn A. Bailey, Anna G. Scott, and Theodor Agapie. "Partial Synthetic Models of FeMoco with Sulfide and Carbyne Ligands: Effect of Interstitial Atom in Nitrogenase Active Site" PNAS, 2021, 118, e2109241118. link
109) Heui Beom Lee, Angela A. Shiau, David A. Marchiori, Paul H. Oyala, Byung-Kuk Yoo, Jens T. Kaiser, Douglas C. Rees, R. David Britt, and Theodor Agapie. "CaMn3IVO4 Cubane Models of the Oxygen Evolving Complex: Spin Ground States S < 9/2 and the Effect of Oxo Protonation" Angew. Chem. Int. Ed., 2021, 60, 17671-17679. link
103) Charles H. Arnett, Isabel Bogacz, Ruchira Chatterjee, Junko Yano, Paul H. Oyala, and Theodor Agapie. "Mixed-Valent Diiron μ-Carbyne, μ-Hydride Complexes: Implications for Nitrogenase" J. Am. Chem. Soc., 2020, 44, 18795-18813. link
99) Charles H. Arnett and Theodor Agapie. "Activation of an Open Shell, Carbyne-Bridged Diiron Complex Toward Binding of Dinitrogen" J. Am. Chem. Soc., 2020, 142, 10059-10068. link
97) Heui Beom Lee, David A. Marchiori, Ruchira Chatterjee, Paul H. Oyala, Junko Yano, R. David Britt, and Theodor Agapie. "S = 3 Ground State for a Tetranuclear MnIV4O4 Complex Mimicking the S3 State of the Oxygen Evolving Complex" J. Am. Chem. Soc., 2020, 142, 3753-3761. link
95) Zachary Mathe, Dimitrios A. Pantazis, Heui Beom Lee, Richard Gnewkow, Benjamin E. Van Kuiken, Theodor Agapie, and Serena DeBeer. "Calcium Valence-to-Core X-ray Emission Spectroscopy: A Sensitive Probe of Oxo Protonation in Structural Models of the Oxygen-Evolving Complex" Inorg. Chem., 2019, 58, 16292-16301. link
94) Charles H. Arnett, Jens T. Kaiser, and Theodor Agapie. "Remote Ligand Modifications Tune Electronic Distribution and Reactivity in Site-Differentiated, High-Spin Iron Clusters: Flipping Scaling Relationships" Inorg. Chem., 2019, 58, 15971-15982. link
90) Christopher Reed and Theodor Agapie. "A Terminal FeIII-Oxo in a Tetranuclear Cluster: Effects of Distal Metal Centers on Structure and Reactivity" J. Am. Chem. Soc., 2019, 141, 9479-9484. link
89) Heui Beom Lee and Theodor Agapie. "Redox Tuning via Ligand-Induced Geometric Distortions at a YMn3O4 Cubane Model of the Biological Oxygen Evolving Complex" Inorg. Chem., 2019, 58, 14998-15003. link
88) Heui Beom Lee, Paul H. Oyala, and Theodor Agapie. "Synthesis, Electronic Structure, and Spectroscopy of Multinuclear Mn Complexes Relevant to the Oxygen Evolving Complex of Photosystem II; in Oxygen Production and Reduction in Artificial and Natural Systems; James Barber, Alexander V. Ruban, and Peter J. Dixon, Ed.; World Scientific: Singapore, 2019; pp. 259-283. link
86) Davide Lionetti, Sandy Suseno, Emily Y. Tsui, Luo Lu, Troy A. Stich, Kurtis M. Carsch, Robert J. Nielsen, William A. Goddard, III, R. David Britt, and Theodor Agapie. "Effects of Lewis Acidic Metal Ions (M) on Oxygen-Atom Transfer Reactivity of Heterometallic Mn3MO4 Cubane and Fe3MO(OH) and Mn3MO(OH) Clusters" Inorg. Chem., 2019, 58, 2336-2345. link
84) Heui Beom Lee, Angela A. Shiau, Paul H. Oyala, David A. Marchiori, Sheraz Gul, Ruchira Chatterjee, Junko Yano, R. David Britt, and Theodor Agapie. "Tetranuclear [MnIIIMn3IVO4] Complexes as Spectroscopic Models of the S2 State of the Oxygen Evolving Complex in Photosystem II" J. Am. Chem. Soc., 2018, 140, 17175-17187. link
81) Christopher J. Reed and Theodor Agapie. "Thermodynamics of Proton and Electron Transfer in Tetranuclear Clusters with Mn-OH2/OH Motifs Relevant to H2O Activation by the Oxygen Evolving Complex in Photosystem II" J. Am. Chem. Soc., 2018, 140, 10900-10908. link
78) Charles H. Arnett, Matthew J. Chalkley, and Theodor Agapie. "A Thermodynamic Model for Redox-Dependent Binding of Carbon Monoxide at Site-Differentiated, High Spin Iron Clusters" J. Am. Chem. Soc. 2018, 140, 5569-5578. link
75) Christopher J. Reed and Theodor Agapie. "Tetranuclear Fe Clusters with a Varied Interstitial Ligand: Effects on the Structure, Redox Properties, and Nitric Oxide Activation" Inorg. Chem. 2017, 56, 13360-13367. link
73) Markus Kubin, Jan Kern, Sheraz Gul, Thomas Kroll, Ruchira Chatterjee, Heike Löchel, Franklin D. Fuller, Raymond G. Sierra, Wilson Quevedo, Christian Weniger, Jens Rehanek, Anatoly Firsov, Hartawan Laksmono, Clemens Weninger, Roberto Alonso-Mori, Dennis L. Nordlund, Benedikt Lassalle-Kaiser, James M. Glownia, Jacek Krzywinski, Stefan Moeller, Joshua J. Turner, Michael P. Minitti, Georgi L. Dakovski, Sergey Koroidov, Anurag Kawde, Jacob S. Kanady, Emily Y. Tsui, Sandy Suseno, Zhiji Han, Ethan Hill, Taketo Taguchi, Andrew S. Borovik, Theodor Agapie, Johannes Messinger, Alexei Erko, Alexander Föhlisch, Uwe Bergmann, Rolf Mitzner, Vittal K. Yachandra, Junko Yano, and Philippe Wernet. "Soft x-ray absorption spectroscopy of metalloproteins and high-valent metal-complexes at room temperature using free-electron lasers" Structural Dynamics 2017, 4, 054307. link
72) Graham de Ruiter, Kurtis M. Carsch, Michael K. Takase, and Theodor Agapie. "Selectivity of C-H versus C-F Bond Oxygenation by Homo- and Heterometallic Fe4, Fe3Mn, and Mn4 Clusters" Chem. Eur. J. 2017, 23, 10744-10749. link
70) Kurtis M. Carsch, Graham de Ruiter, and Theodor Agapie. "Intramolecular C-H and C-F Bond Oxygenation by Site-Differentiated Tetranuclear Manganese Models of the OEC" Inorg. Chem. 2017, 56, 9044-9054. link
69) Zhiji Han, Kyle T. Horak, Heui Beom Lee, and Theodor Agapie. "Tetranuclear Manganese Models of the OEC Displaying Hydrogen Bonding Interactions: Application to Electrocatalytic Water Oxidation to Hydrogen Peroxide" J. Am. Chem. Soc. 2017, 139, 9108-9111. link
67) Heui Beom Lee, Emily Y. Tsui, and Theodor Agapie. "CaMn4O2 model of the biological oxygen evolving complex: synthesis by cluster expansion on low symmetry ligand" Chem. Commun. 2017, 53, 6832-6835. link
65) Graham de Ruiter, Kurtis M. Carsch, Sheraz Gul, Ruchira Chatterjee, Niklas B. Thompson, Michael K. Takase, Junko Yano, and Theodor Agapie. "Accelerated Oxygen Atom Transfer and C-H Bond Oxygenation by Remote Redox Changes in Fe3Mn-Iodosobenzene Adducts" Angew. Chem. Int. Ed. 2017, 129, 4850-4854. link
61) Po-Heng Lin, Emily Y. Tsui, Fatemah Habib, Muralee Murugesu, and Theodor Agapie "Effect of the Mn Oxidation State on Single-Molecule-Magnet Properties: MnIII vs MnIV in Biologically Inspired DyMn3O4 Cubanes" Inorg. Chem. 2016, 55, 6095-6099. link
59) Davide Lionetti, Graham de Ruiter, and Theodor Agapie "A Trans-Hyponitrite Intermediate in the Reductive Coupling and Deoxygenation of Nitric Oxide by a Tricopper-Lewis Acid Complex" J. Am. Chem. Soc. 2016, 138, 5008-5011. link
57) Graham de Ruiter, Niklas B. Thompson, Michael K. Takase, and Theodor Agapie "Intramolecular C-H and C-F Bond Oxygenation Mediated by a Putative Terminal Oxo Species in Tetranuclear Iron Complexes" J. Am. Chem. Soc. 2016, 138, 1486-1489. link
55) Jacob S. Kanady, Jose Mendoza-Cortes, William A. Goddard III, and Theodor Agapie. "Oxygen-Evolving Complex of Photosystem II: Insights from Computation and Synthetic Models" in Metalloproteins: Structure, Functions, and Interactions; Art E. Cho and William A. Goddard III, Ed.; CRC Press: Boca Raton, FL, 2015; pp. 165-204.
53) Graham de Ruiter, Niklas B. Thompson, Davide Lionetti, and Theodor Agapie "Nitric Oxide Activation by Distal Redox Modulation in Tetranuclear Iron Nitrosyl Complexes" J. Am. Chem. Soc. 2015, 137, 14094-14106. link
50) Sandy Suseno, Charles C. L. McCrory, Rosalie Tran, Sheraz Gul, Junko Yano, and Theodor Agapie "Molecular Mixed-Metal Manganese Oxido Cubanes as Precursors to Heterogeneous Oxygen Evolution Catalysts" Chem. Eur. J. 2015, 21, 13420-13430. link
48) Po-Heng Lin, Michael K. Takase, and Theodor Agapie "Investigations of the Effect of the Non-Manganese Metal in Heterometallic-Oxido Cluster Models of the Oxygen Evolving Complex of Photosystem II: Lanthanides as Substitutes for Calcium" Inorg. Chem. 2015, 54, 59-64. link
47) Vlad Martin-Diaconescu, Marcello Gennari, Bertrand Gerey, Emily Tsui, Jacob Kanady, Rosalie Tran, Jacques Pécaut, Dimitrios Maganas, Vera Krewald, Eric Gouré, Carole Duboc, Junko Yano, Theodor Agapie, Marie-Noelle Collomb, and Serena DeBeer "Ca K-Edge XAS as a Probe of Calcium Centers in Complex Systems" Inorg. Chem. 2015, 54, 1283-1292. link
46) Davide Lionetti and Theodor Agapie "Inorganic Chemistry: How Calcium Affects Oxygen Formation" Nature 2014, 513, 495-496. link
44) Jacob S. Kanady, Po-Heng Lin, Kurtis M. Carsch, Robert J. Nielsen, Michael K. Takase, William A. Goddard III, and Theodor Agapie "Towards Models for the Full Oxygen-Evolving Complex of Photosystem II by Ligand Coordination to Lower the Symmetry of the Mn3CaO4 Cubane: Demonstration that Electronic Effects Facilitate Binding of a Fifth Metal" J. Am. Chem. Soc. 2014, 136, 14373-14376. link
39) David E. Herbert, Davide Lionetti, Jonathan Rittle, and Theodor Agapie "Heterometallic Triiron-Oxo/Hydroxo Clusters: Effect of Redox-Inactive Metals" J. Am. Chem. Soc. 2013, 135, 19075-19078. link
34) Jacob S. Kanady, Rosalie Tran, Jamie A. Stull, Luo Lu, Troy A. Stich, Michael W. Day, Junko Yano, David R. Britt, and Theodor Agapie "Role of Oxido Incorporation and Ligand Lability in Exapanding Redox Accessibility of Structurally Related Mn4 Clusters" Chem. Sci. 2013, 4, 3986-3996. link
31) Emily Y. Tsui and Theodor Agapie "Reduction Potentials of Heterometallic Manganese-Oxido Cubane Complexes Modulated by Redox-Inactive Metals" Proc. Natl. Acad. Sci. U.S.A. 2013, 110, 10084-10088. link
29) Emily Y. Tsui, Rosalie Tran, Junko Yano, and Theodor Agapie "Redox-inactive metals modulate the reduction potential in heterometallic manganese—oxido clusters" Nature Chem. 2013, 5, 293-299. link (commentaries in Nature Chemistry and Caltech News)
28) Jacob S. Kanady, Jose L. Mendoza-Cortes, Emily Y. Tsui, Robert J. Nielsen, William A. Goddard, III, and Theodor Agapie "Oxygen Atom Transfer and Oxidative Water Incorporation in Cuboidal Mn3MOn Complexes Based on Synthetic, Isotopic Labeling, and Computational Studies" J. Am. Chem. Soc. 2013, 135, 1073-1082. link
27) Davide Lionetti, Michael W. Day, and Theodor Agapie "Metal-Templated Ligand Architectures for Trinuclear Chemistry: Tricopper Complexes and Their O2 Reactivity" Chem. Sci. 2013, 4, 785-790. link
22) Charlotte A. Whited, Jeffrey J. Warren, Katherine D. Lavoie, Emily E. Weiner, Theodor Agapie, Jay R. Winkler, and Harry B. Gray "Gating NO Release from Nitric Oxide Synthase" J. Am. Chem. Soc. 2012, 134, 27-30. link
21) Jacob S. Kanady, Emily Y. Tsui, Michael W. Day, and Theodor Agapie "A Synthetic Model of the Mn3Ca Subsite of the Oxygen-Evolving Complex in Photosystem II" Science 2011, 333, 733-736. link (commentaries in Chemical & Engineering News, Chemistry World, and Education in Chemistry)
19) Emily Y. Tsui, Jacob S. Kanady, Michael W. Day, and Theodor Agapie "Trinuclear First Row Transition Metal Complexes of a Hexapyridyl, Trialkoxy 1,3,5-Triarylbenzene Ligand" Chem. Commun. 2011, 47, 4189-4191 link
17) Emily Y. Tsui, Michael W. Day, and Theodor Agapie "Trinucleating Copper: Synthesis and Magnetostructural Characterization of Complexes Supported by a Hexapyridyl 1,3,5-Triarylbenzene Ligand" Angew. Chem. Int. Ed. 2011, 50, 1668-1672 link
12) Theodor Agapie, Sandy Suseno, Joshua J. Woodward, Stefan Stoll, R. David Britt, and Michael A. Marletta "NO formation by a catalytically self-sufficient bacterial nitric oxide synthase from Sorangium cellulosums" Proc. Natl. Acad. Sci. USA 2009, 106 (38), 16221-16226. link