List of Publications since 2006


E. Fujita, J. Concepcion, D. C. Grills, J. T. Muckerman, D. E. Polyansky

in collaboration with D. Cabelli, P. Khalifah, J. A. Rodriguez, and K. Sasaki



  1. Manbeck, G. F.; Fujita, E. "A Review of Iron and Cobalt Porphyrins, Phthalocyanines, and Related Complexes for Electrochemical and Photochemical Reduction of Carbon Dioxide" J. Porphyrins Phthalocyanines 2015, Fukuzumi issue, accepted.
  2. Onishi, N.; Xu, S.; Manaka, Y.; Suna, Y.; Wang, W.-H.; Muckerman, J.; Fujita, E.; Himeda, Y. "CO2 Hydrogenation Catalyzed by Iridium Complexes with a Proton-responsive Ligand" Inorg. Chem. 2015, Forum issue, ASAP DOI:10.1021/ic502904q.
  3. Manbeck, G. F.; Muckerman, J. T.; Szalda, D. J.; Himeda, Y.; Fujita, E. "Push or Pull? Proton Responsive Ligand Effects in Rhenium Tricarbonyl CO2 Reduction Catalysts" J. Phys. Chem. B 2015, John R. Miller and Marshall D. Newton Festschrift, ASAP, DOI:101021/jp511131x.
  4. Luo, S.; Nguyen-Phan, T.-D.; Johnston-Peck, A.; Barrio, L.; Sallis, S.; Arena, D.; Kundu, S.; Xu, W.; Piper, L.; Stach, E.; Polyansky, D. E.; Fujita, E.; Rodriguez, J.; Senanayake, S. "Hierarchical Heterogeneity at the CeOx -TiO2 Interface: Electronic and Geometric Structural Influence on the Photocatalytic Activity of Oxide on Oxide Nanostructures" J. Phys. Chem. C 2015, 119, 2669-2679. DOI:10.1021/jp511986n 
  5. Concepcion, J. J.; Zhong, D. K.; Szalda, D. J.; Muckerman, J.T.; Fujita, E.  "Mechanism of water oxidation by [Ru(bda)(L)2]: the return of the “blue dimer” " Chem. Commun. 2015, 51, 4105-4108. DOI:10.1039/C4CC07968J
  6. Mani, T.; Grills, D. C.; Miller, J. R. "Vibrational Stark Effects To Identify Ion Pairing and Determine Reduction Potentials in Electrolyte-Free Environments" J. Am. Chem. Soc., 2015, 137, 1136-1140. DOI:10.1021/ja512302c 


  1. Polyansky, D. E. “Electrocatalysts for Carbon Dioxide Reduction” In Encyclopedia of Applied Electrochemistry; Kreysa G., Ota K., Savinell R., Eds.; Springer Science: New York, 2014; Vol. 1, p 431-436.
  2. Grills, D. C.; Matsubara, Y.; Kuwahara, Y.; Golisz, S. R.; Kurtz, D. A.; Mello, B. A.  "Electrocatalytic CO2 Reduction with a Homogeneous Catalyst in Ionic Liquid: High Catalytic Activity at Low Overpotential" J. Phys. Chem. Lett. 2014, 5, 2033-2038. DOI:10.1021/jz500759x
  3. Chen, W.-F.; Schneider, J. M.; Sasaki, S.; Wang, C.-H.; Schneider, S.; Iyer, S.; Iyer, S; Chu, Y.; Muckerman, J. T.; Fujita, E.  "Tungsten Carbide-Nitride on Graphene Nanoplatelets as a Durable Hydrogen Evolution Electrocatalyst" ChemSusChem 2014, 7, 2414-2418. DOI:10.1002/cssc.201402454
  4. Bhattacharjee, A.; Chavaroy-Kerlidou, M.; Dempsey, J. L.; Gray, H. B.; Fujita, E.; Muckerman, J. T.; Fontecave, M.; Artero, V.; Arantes, G. M.; Field, M. T.  "Theoretical Modeling of Low Energy Electronic Transitions in Reduced Cobaloximes" ChemPhysChem 2014, 15, 2951-2958. DOI:10.1002/cphc.201402398.
  5. Suna, Y.; Ertem, M. Z.; Wang, W.-H.; Kambayashi, H.; Manaka, Y.; Muckerman, J. T.; Fujita, E.; Himeda, Y. "Positional Effects of Hydroxy Groups on Catalytic Activity of Proton-Responsive Half-Sandwich Cp*Iridium(III) Complexes" Organometallics 2014, 33, 6519-6530.
  6. Estes, D. P.; Grills, D. C.; Norton, J. R. "The Reaction of Cobaloximes with Hydrogen: Products and Thermodynamics" J. Am. Chem. Soc. 2014, 136, 17362-17365. DOI:10.1021/ja508200g
  7. Kharche, N.; Muckerman, J. T.; Hybertsen, M. S. "First-Principles Approach for Aqueous Semiconductor Interfaces" Phys. Rev. Lett. 2014, 113, 176802. DOI:10.1103/PhysRevLett.113.176802
  8. Polyansky, D. E.; Hurst, J. K.; Lymar, S. V.  "Application of Pulse Radiolysis to Mechanistic Investigation of Water Oxidation Catalysis" Eur. J. Inorg. Chem. 2014, 619-634. DOI:10.1002/ejic.201300753
  9. Shkrob, I. A.; Marin, T. W.; Wishart, J. F.; Grills, D. C. "Radiation Stability of Cations in Ionic Liquids. 5. Task-Specific Ionic Liquids Consisting of Biocompatible Cations and the Puzzle of Radiation Hypersensitivity" J. Phys. Chem. B, 2014, 118, 10477-10492. DOI:10.1021/jp5049716
  10. Muckerman, J. T.; Kowalczyk, M.; Badiei, Y. M.; Polyansky, D. E.; Concepcion, J. J.; Zong, R.; Thummel, R. P.; Fujita, E. "New Water Oxidation Chemistry of a Seven-Coordinate Ruthenium Complex with a Tetradentate Polypyridyl Ligand" Inorg. Chem. 2014, 53, 6904-6913. DOI:10.1021/ic500709h
  11. Kharche, N.; Hybertsen, M. S.; Muckerman, J. T.  "Computational Investigation of Structural and Electronic Properties of Aqueous Interfaces of GaN, ZnO, and GaN/ZnO Alloy", Phys. Chem. Chem. Phys. 2014, 16, 12057-12066. DOI: 10.1039/c4cp00486h
  12. Grills, D.C.; Farrington, J. A.; Layne, B. H.; Lymar, S. V.; Mello, B. A.; Preses, J. M.; Wishart, J. F. "Mechanism of the Formation of a Mn-Based CO2 Reduction Catalyst Revealed by Pulse Radiolysis with Time-Resolved Infrared Detection" J. Am. Chem. Soc. 2014, 136, 5563–5566, DOI:10.1021/ja501051s.
  13. Wang, W.-H.;  Xu, S.;  Manaka, Y.; Suna, Y.; Kambayashi, H.; Muckerman, J. T.; Fujita, E.; Himeda, Y. "Formic Acid Dehydrogenation with Bioinspired Iridium Complexes: A Kinetic Isotope Effect Study and Mechanistic Insight " ChemSusChem 2014, 7, 1976-1983. DOI:10.1002/cssc.201301414
  14. Lewandowska-Andralojc, A.; Grills, D. C.; Zhang, J.; Bullock, R. M.; Miyazawa, A.; Kawanishi, Y.; Fujita, E. “Kinetic and Mechanistic Studies of Carbon-to-Metal Hydrogen Atom Transfer Involving Os-Centered Radicals: Evidence for Tunneling”  J. Am. Chem. Soc. 2014, 136, 3572–3578, DOI:10.1021/ja4123076.
  15. Lewandowska-Andralojc, A.; Polyansky, D. E.; Wang, C.-H.; Wang, W.-H.; Himeda, Y.; Fujita, E. "Efficient Water Oxidation with Organometallic Iridium Complexes as Precatalysts at Neutral pH" Phys. Chem. Chem. Phys. 2014, 16, 11976-11987. DOI: 10.1039/C3CP55101F.
  16. Matsubara, Y.; Hightower, S. H.; Chen, J.; Grills, D. C.; Polyansky, D. E.; Muckerman, J. T.; Tanaka, K.; Fujita, E.  "Reactivity of a fac-ReCl(α-diimine)(CO)3 complex with an NAD+ model ligand toward CO2 reduction" Chem. Commun. 2014, 50, 728-730, DOI:10.1039/C3CC47699E.
  17. Manaka, Y.; Wang, W.-H.; Suna, Y.; Kambayashi, H.; Muckerman, J. T.; Fujita. E.; Himeda, Y.  Efficient H2 generation from formic acid using azole complexes in water, Catal. Sci. Technol. 2014, 4, 34-37, DOI: 10.1039/c3cy00830d.
  18. Wada, T.; Tanaka, K.; Muckerman, J. T.; Fujita, E. "Water Oxidation by Ruthenium Catalysts Having Non-innocent Ligands", in Molecular Water Oxidation Catalysis; Llobet, A., Ed.; Wiley: 2014, p 77-111. DOI:10.1002/9781118698648.ch5
  19. Wang, W.-H.; Himeda, Y.; Muckerman, J. T.; Fujita, E. "Interconversion of CO2/H2 and formic acid under mild conditions in water: Ligand design for effective catalysis" Advances in Inorganic Chemistry, Vol. 66, CO2 Chemistry, Eds. Van Eldik, R.; Aresta, M. Burlington, Elsevier, 2014, 190-220. DOI:10.1016/B978-0-12-420221-4.00006-8



  1. Zamadar, M.; Asaoka, S.; Grills, D. C.; Miller, J. R. “Giant Infrared Absorption Bands of Electrons and Holes in Conjugated Molecules”  Nature Commun. 2013, 4:2818,
  2. Lewandowska-Andralojc, A.; Polyansky, D. E. “Mechanism of the Quenching of the Tris(bipyridine)ruthenium(II) Emission by Persulfate: Implications for Photo-Induced Oxidation Reactions” J. Phys Chem. A 2013, 117, 10311–10319, DOI: 10.1021/jp407573d.
  3. Kawanami, H.; Grills, D. C.; Ishizaka, T.; Chatterjee, M.; Suzuki, A. “Photocatalytic Reduction of CO2 under Supercritical CO2 Conditions: Effect of Pressure, Temperature, and Solvent on Catalytic Efficiency”, J. CO2 Util. 2013, 3-4, 93-97,
  4. Badiei, Y. M.; Wang, W.-H.; Hull. J. F.; Szalda, D. J.; Muckerman, J. T.; Himeda. Y.; Fujita, E. "Cp*Co(III) Catalysts with Proton-Responsive Ligands for Carbon Dioxide Hydrogenation in Aqueous Media", Inorg. Chem. 2013, 52, 8845-8850, DOI: 10.1021/ic401023w.
  5. Chen, W.-F.; Muckerman, J. T.; Fujita, E. "Recent Developments in Transition Metal Carbides and Nitrides as Hydrogen Evolution Electrocatalysts", Chem. Commun. 2013, 49, 8896-8909, 10.1039/C3CC44076A.
  6. Zhong, D. K.; Zhao, S.; Polyansky, D. E.; Fujita, E.  “Photoisomerization of Active Ruthenium Water Oxidation Catalyst Inhibited by Immobilization onto Metal Oxide Electrodes”, J. Catal. 2013, 307, 140–147, 10.1016/j.jcat.2013.07.018.
  7. Johnston-Peck, A. C.; Senanayake, S. D.; Plata, J. J.; Kundu, S.; Xu, W.; Barrio, L.; Graciani, J.; Fdez. Sanz, J.; Navarro, R. M.; Fierro, J. L. G.; Stach, E. A.; Rodriguez, J. A. “Nature of the Mixed-Oxide Interface in Ceria–Titania Catalysts: Clusters, Chains, and Nanoparticles” J. Phys. Chem. C., 2013, 117, 14463-14471, DOI: 10.1021/jp3125268.
  8. Kundu, S.; Vidal, A.; Nadeem, A.; Senanayake, S.; Idriss, H.; Liu, P.; Rodriguez, J. A.; Stacchiola, D. “Ethanol Photo Reaction on RuOx/Ru Modified TiO2(110)” J. Phys. Chem. C. 2013, 117, 11149-11158, DOI: 10.1021/jp4015367.
  9. Schneider J.; Fujita, E. “Carbon Dioxide Capture and Activation,” in Comprehensive Inorganic Chemistry II, Vol. 8, Eds. Poeppelmeier K.; Reedijk, J. Elsevier, Oxford, England, 2013, pp 475-504.
  10. Wang, L.; Kang, W.; Hybertsen, M.; Maeda, K.; Domen, K.; Khalifah, P. “Design of Medium Band Gap Ag-Bi-Nb-O and Ag-Bi-Ta-O Semiconductors for Driving Direct Water Splitting with Visible Light”, Inorg. Chem. 2013, 52, 9192–9205, DOI: 10.1021/ic400089s.
  11. Chen, W.-F.; Wang, C.-H.; Sasaki, K.; Marinkovic, N.; Xu, W.; Muckerman, J. T.; Zhu, Y.; Adzic, R. R. "Highly Active and Durable Nanostructured Molybdenum Carbide Electrocatalysts for Hydrogen Production," Energy Environ. Sci. 2013, 6, 943-951, DOI: 10.1039/C2EE23891H.
  12. Doherty, M. D.; Grills, D. C.; Huang, K.-W.; Muckerman, J. T.; Polyansky, D.; Fujita, E. “Kinetics and Thermodynamics of Small Molecule Binding to Pincer-PCP Rhodium(I) Complexes,” Inorg. Chem. 2013, 52, 4160-4172, DOI: 10.1021/ic300672g.
  13. Zhao, H. C.; Mello, M.; Fu, B.-L.; Chowdury, H.; Szalda, D. J.; Tsai, M.-K.; Grills, D. C.; Rochford, J. “Investigation of Monomeric versus Dimeric fac-Rhenium(I) Tricarbonyl Systems Containing the Noninnocent 8-Oxyquinolate Ligand”, Organometallics 2013, 32, 1832-1841, DOI: 10.1021/om301250v.
  14. Wang, W.-H.; Muckerman, J. T.; Fujita, E.; Himeda, Y. "Mechanistic Insight through Factors Controlling Effective Hydrogenation of CO2 Catalyzed by Bio-Inspired Proton-Responsive Iridium(III) Complexes", ACS Catal. 2013, 3, 856-860, DOI: 10.1021/cs400172j.
  15. Chen, W. –F.; Iyer, S.; Iyer, S.; Sasaki, K., Wang, C. -H.;  Zhu, Y.; Muckerman, J. T.; Fujita, E.  “Biomass-derived Electrocatalytic Composites for Hydrogen Evolution”, Energy Environ. Sci. 2013, 6, 1818-1826, DOI: 10.1039/C3EE40596F.
  16. Wang, W.-H.; Hull, J. F.; Muckerman, J. T.; Fujita, E.; Himeda, Y. “Hydroxy-substituted aromatic N-heterocycles: Versatile ligands in organometallic catalysis” New J. Chem. 2013, 37, 1860-1866, DOI: 10.1039/c3nj41146j.
  17. Appel, A. M.; Bocarsly, A. B.; Bercaw, J. E.; Dobbek, H.; Dupuis, M.; DuBois, D. L.; Ferry, J. G.; Fujita, E.; Hille, R.; Kenis, P. J. A.; Kerfeld, C. A.; Morris, R. H.; Peden, C.; Portis, A.; Ragsdale, S.; Rauchfuss, T. B.; Reek, J. N. H.; Seefeldt, L. C.; Spitler, M.; Stack,R. J.; Thauer, R. K.; Waldrop, G. L. “Frontiers, Opportunities, and Challenges in Biochemical and Chemical Catalysis of CO2”, Chem. Rev. 2013, 113, 6621-6658, DOI:10.1021/cr300463y.
  18. Muckerman, J. T.; Skone, J. H.; Ning, M.; Wasada-Tsutsui, Y. "Toward the Accurate Calculation of pKa Values in Water and Acetonitrile," Biochim. Biophys. Acta - Bioenergetics 2013, 1827, 882-891, DOI:10.1016/j.bbabio.2012.11.004.
  19. Fujita, E.; Muckerman, J. T.; Himeda, Y. “Interconversion of CO2 and Formic Acid by Bio-Inspired Ir Complexes with Pendent Bases,” Biochim. Biophys. Acta - Bioenergetics 2013, 1827, 1031-1038, DOI:10.1016/j.bbabio.2012.11.004.
  20. Hayashi, Y.; Szalda, D. J.; Grills, D. C.; Hanson, J.; Huang, K. -W.; Muckerman, J. T.; Fujita, E. “Isolation and X-ray Structures of Four Rh(PCP) Complexes Including a Rh(I) Dioxygen Complex with a Short O–O Bond,” Polyhedron (Michelle Millar Special Issue) 2013, 58, 106-114, DOI:10.1016/j.poly.2012.10.006.
  21. Lewandowska-Andralojc, A.; Polyansky, D. E.;  Zong, R.;  Thummel, R. P.;  Fujita, E. Enabling Light-Driven Water Oxidation via a Low Energy RuIV=O Intermediate, PCCP 2013, 15, 14058-14068, DOI: 10.1039/C3CP52038B.
  22. Wang, W.-H.; Suna, Y.; Himeda, Y.; Muckerman, J. T.; Fujita, E. “Functionalized Cyclopentadienyl Rhodium(III) Bipyridine Complexes: Synthesis, Characterization, and Catalytic Application in Hydrogenation of Ketones”, Dalton Trans. 2013, 42, 9628-9636, DOI: 10.1039/c3dt50445j.
  23. Akimov, A. V.; Muckerman, J. T.; Prezhdo, O. V. “Non-adiabatic Dynamics of Positive Charge during Photocatalytic Water Splitting on GaN(10-10) Surface: Charge Localization Governs Splitting Efficiency”, J. Am. Chem. Soc. 2013, 135, 8682-8691, DOI: 10.1021/ja4029395.
  24. Badiei, Y. M.; Polyansky, D. E.; Muckerman, J. T.; Szalda, D. J.; Haberdar, R.;  Zong, R.; Thummel, R. P.; Fujita, E. "Water Oxidation with Mononuclear Ruthenium (II) Polypyridine Complexes Involving a Direct RuIV=O Pathway in Neutral and Alkaline Media", Inorg. Chem. 2013,  52, 8845–8850, DOI: 10.1021/ic401023w.
  25. Reinert, A. A.; Payne, C.; Wang, L.; Ciston, J.; Zhu, Y.; Khalifah, P. “Synthesis and Characterization of Visible Light Absorbing (GaN)1-x(ZnO)x Semiconductor Nanorods”, Inorg. Chem. 2013, 52, 8389-8398, DOI: 10.1021/ic400011n.



  1. Schneider, J.; Jia, H.;  Kobiro, K.; Cabelli, D.; Muckerman, J. T.; Fujita, E. “Nickel(II) Macrocycles: Highly Efficient Electrocatalysts for the Selective Reduction of CO2 to CO,” Energy Environ. Sci. 2012, 5, 9502-9510, DOI: 10.1039/c2ee22528j.
  2. Matsubara, Y.; Fujita, E.; Doherty, M. D.; Muckerman, J. T.; Creutz, C. “Thermodynamic and Kinetic Hydricity of Ruthenium(II) Hydride Complexes,” J. Am. Chem. Soc. 2012, 134, 15743-15757, DOI:10.1021/ja302937q.
  3. Zidki, T.; Zhang, L.; Shafirovich,V.; Lymar, S. V. “Water Oxidation Catalyzed by Cobalt(II) Adsorbed on Silica Nanoparticles” J. Am. Chem. Soc. 2012, 134, 14275-14278, DOI: 10.1021/ja304030y.
  4. Kundu, S.; Ciston, J.; Senanayake, S. D.; Arena, D.; Fujita, E.; Stacchiola, D.; Rodriguez, J. A. “Exploring the Structural and Electronic Properties of Pt/Ceria-Modified TiO2 and its Photo-Catalytic Activity for Water Splitting under Visible Light,” J. Phys. Chem. C 2012, 116, 14062-14070, DOI: 10.1021/jp304475x.
  5. Kundu, S.; Vidal, A.B.; Yang, F.; Ramírez, P.J.; Senanayake, S.D.; Stacchiola, D.;  Evans, J.; Liu, P.; Rodriguez, J.A. “Special Chemical Properties of RuOx Nanowires in RuOx/TiO2(110): Dissociation of Water and Hydrogen Production,” J. Phys. Chem. C 2012, 116, 4767–4773, DOI: 10.1021/jp2117054.
  6. Muckerman, J. T.; Achord, P.; Creutz, C. A.; Polyansky, D. E.; Fujita, E. “Calculation of Thermodynamic Hydricities and the Design of Hydride Donors for CO2 Reduction,” Proc. Nat. Acad. Sci. USA 2012, 109, 15657-15662, DOI: 10.1073/pnas.1201026109.
  7. Lacina, D.; Yang, L.; Chopra, I.; Muckerman, J. T.; Chabal, Y.; Graetz, J. "Investigation of LiAlH4–THF formation by direct hydrogenation of catalyzed Al and LiH," Phys. Chem. Chem. Phys. 2012, 14, 6569-6576, DOI: 10.1039/C2CP40493A.
  8. Malingowski, A. C.; Stephens, P. W.; Huq, A.; Huang, Q.; Khalid, S.; Khalifah, P. G. “Substitutional Mechanism of Ni into the Wide Band Gap Semiconductor InTaO4 and its Implications for Water Splitting Activity in the Wolframite Structure Type,” Inorg. Chem. 2012, 51, 6096–6103, DOI: 10.1021/ic202715c.
  9. Chen, W.-F.; Sasaki, K.; Ma, C.; Frenkel, A. I.; Marinkovic, N.; Muckerman, J. T.; Zhu, Y.; Adzic, R. R. “Hydrogen-Evolution Catalysts Based on Non-Noble Metal NiMo Nitride Nanosheets,” Angew. Chem. Int. Ed. 2012, 51, 6131-6135, DOI: 10.1002/anie.201200699.
  10. Wang, W.-H.; Hull, J. F.; Muckerman, J. T.; Fujita, E.; Himeda, Y. “Second-coordination-sphere and electronic effects enhance iridium(III)-catalyzed homogeneous hydrogenation of carbon dioxide in water near ambient temperature and pressure,” Energy Environ. Sci. 2012, 5, 7923-7926, DOI: 10.1039/C2EE21888G.
  11. Wang, W.-H.; Hull, J. F.; Muckerman, J. T.; Fujita, E.; Hirose, T.; Himeda, Y.  “Highly Efficient D2 Generation by Dehydrogenation of Formic Acid in D2O via H+/D+ Exchange on Iridium Catalyst. Application to Synthesis of Deuterated Compounds by Transfer Deuterogenation,” Chem. Eur. J. 2012, 18, 9397-9404, DOI: 10.1002/chem.201200576.
  12. Agarwal, J.; Sanders, B. C.; Fujita, E.; Schaefer III, H. F.; Harrop, T. C.; Muckerman, J. T. “Exploring the Intermediates of Photochemical CO2 Reduction: Reaction of Re(dmb)(CO)3COOH with CO2,” Chem. Commun. 2012, 48, 6797-6799, DOI: 10.1039/c2cc32288a.
  13. Al-Mahboob, A.; Muller, E.; Karim, A.; Muckerman, J. T.; Ciobanu, C. V.; Sutter, P. "Site-Dependent Activity of Atomic Ti Catalysts in Al-Based Hydrogen Storage Materials," J. Am. Chem. Soc. 2012, 134, 10381-10384, DOI: 10.1021/ja304203y.
  14. Agarwal, J.; Fujita, E.; Schaefer, H. F. III; Muckerman, J. T. “Mechanisms for CO Production from CO2 Using Reduced Rhenium Tricarbonyl Catalysts,” J. Am. Chem. Soc. 2012, 134, 5180-5186, DOI: 10.1021/ja2105834.
  15. Hull, J. F.; Himeda, Y.; Wang, W.-H.; Hashiguchi, B.; Periana, R.; Szalda, D. J.; Muckerman, J. T.; Fujita, E. “Reversible Hydrogen Storage using CO2 and a Proton-Switchable Iridium Catalyst in Aqueous Media under Mild Temperatures and Pressures,” Nature Chemistry 2012, 4, 383-388, DOI: 10.1038/NCHEM.1295.
  16. Schneider, J.; Jia, H.; Muckerman, J. T.; Fujita, E. “Thermodynamics and Kinetics of CO2, CO and H+ Binding to a Metal Centre of CO2 Reduction Catalysts,” Chem. Soc. Rev. 2012, 41, 2036-2051, DOI: 10.1039/c1cs15278e.
  17. Cohen, B.. W.; Polyansky, D. E.; Achord, A.; Cabelli, D.; Muckerman, J. T.; Tanaka, K.; Thummel, R. P.; Zong, R.; Fujita, E. “Steric Effect for Proton, Hydrogen-Atom, and Hydride Transfer Reactions with Geometric Isomers of NADH-Model Ruthenium Complexes,” Faraday Discuss. 2012, 155, 129-144, DOI: 10.1039/c1fd00094b.



  1. Muckerman, J. T.; Fujita, E. “Theoretical Studies of the Mechanism of Catalytic Hydrogen Production by a Cobaloxime,” Chem. Commun. 2011, 47, 12456-12458, DOI: 10.1039/c1cc15330g.
  2. Boyer, J. L.; Polyansky, D. E.; Szalda, D. J.; Zong, R.; Thummel, R. P.; Fujita, E. “Effects of a Proximal Base on Water Oxidation and Proton Reduction Catalyzed by Geometric Isomers of [Ru(tpy)(pynap)(OH2)]2+,” Angew. Chem. Int. Ed. 2011, 50, 12600-12604, DOI: 10.1002/anie.201102648.
  3. Yang, F.; Kundu, S.; Vidal, A.B.; Graciani, J.; Ramírez, P.J.; Senanayake, S.D.; Stacchiola, D.;  Evans, J.; Liu, P.; Fdez Sanz, J.; Rodriguez, J.A. “Determining the Behaviour of RuOx Nanoparticles in Mixed-Metal Oxides: Structural and Catalytic Properties of RuO2/TiO2(110) Surfaces,” Angew. Chem. Int. Ed. 2011, 50, 10198-10202, DOI:10.1002/anie.201103798.
  4. Polyansky, D. E.; Muckerman, J. T.; Rochford, J.; Zong, R.; Thummel. R. P.; Fujita, E. “Water Oxidation by a Mononuclear Ruthenium Catalyst: Characterization of the Intermediates,” J. Am. Chem. Soc. 2011, 133, 14649-14665, DOI: 10.1021/ja203249e.
  5. Li, L.; Muckerman, J. T.; Hybertsen, M. S.; Allen, P. B. “Phase Diagram, Structure and Electronic Properties of (Ga1-xZnx)(N1-xOx) Solid Solution from DFT-Based Simulations,” Phys. Rev. B 2011, 83, 134202, DOI: 10.1103/PhysRevB.83.134202.
  6. Small, Y. A.; DuBois, D. L.; Fujita, E.; Muckerman, J. T. “Proton Management as a Design Principle for Hydrogenase-Inspired Catalysts,” Energy Environ. Sci. 2011, 4, 3008-3020, DOI: 10.1039/c1ee01170g.
  7. Wada, T.;  Muckerman, J. T.; Fujita, E.; Tanaka, K. “Substituents Dependent Capability of Bis(ruthenium-dioxolene-terpyridine) Complexes Toward Water Oxidation,” Dalton Trans. 2011, 40, 2225-2233, DOI: 10.1039/c0dt00977f.
  8. Fujita, E.; Muckerman, J. T.; Domen, K. “A Current Perspective on Photocatalysis (Editorial),” ChemSusChem. 2011, 4, 155-157, DOI: 10.1002/cssc.201100040.



  1. Creutz, C.; Chou, M. H.; Hou, H.; Muckerman, J. T. “Hydride Ion Transfer from Ruthenium(II) Complexes in Water: Kinetics and Mechanism,” Inorg. Chem. 2010, 49, 9809-9822, DOI: 10.1021/ic101124q.
  2. Chen, J.; Szalda, D. J.; Fujita, E.; Creutz, C. “Iron(II) and Ruthenium(II) Complexes Containing P, N, and H Ligands: Structure, Spectroscopy, Electrochemistry and Reactivity,” Inorg. Chem. 2010, 49, 9380-9391, DOI: 10.1021/ic101077t.
  3. Shen, X.; Small, Y, A. Wang, J.; Allen, P. B.; Fernandez-Serra, M. V.; Hybertsen, M. S.; Muckerman, J. T.  “Photocatalytic Water Oxidation at the GaN (1010) – Water Interface,” J. Phys. Chem. C 2010, 114, 13695-13704, DOI: 10.1021/jp102958s.
  4. Cohen, B. W.; Polyansky, D. E.; Zong, R.; Zhou, H.; Ouk, T.; Cabelli, D.; Thummel, R. P.; Fujita, E. “Differences of pH-Dependent Mechanisms on Generation of Hydride Donors using Ru(II) Complexes Containing Geometric Isomers of NAD+ Model Ligands: NMR and Radiolysis Studies in Aqueous Solution,” Inorg. Chem. 2010, 49, 8034-8044, DOI: 10.1021/ic101098v.
  5. Grills, D. C; Fujita, E. “New Directions for the Photocatalytic Reduction of CO2: Supramolecular, scCO2 or Biphasic Ionic Liquid-scCO2 Systems,” J. Phys. Chem. Lett. 2010, 1, 2709-2718, DOI: 10.1021/jz1010237.
  6. Doherty, M. D.; Grills, D. C.; Muckerman, J. T.; Polyansky, D. E.; Fujita, E. “Toward More Efficient Photochemical CO2 Reduction: Use of scCO2 or Photogenerated Hydrides,”  Coord. Chem. Rev. 2010, 254, 2472-2482, DOI: 10.1016/j.ccr.2009.12.013.
  7. Concepcion, J. J.; Tsai, M.-K.; Muckerman, J. T.; Meyer, T. J.  “Mechanism of Water Oxidation by Single-Site Ruthenium Complex Catalysts,” J. Am. Chem. Soc. 2010, 132, 1545-1557, DOI: 10.1021/ja904906v.
  8. Chen, H.; Wang, L.; Bai, J.; Hanson, J. C.; Warren, J. B.; Muckerman, J. T.; Fujita, E.;  Rodriguez, J. A. “In Situ XRD Studies of ZnO/GaN Mixtures at High Pressure and High Temperature: Synthesis of Zn-Rich (Ga1-xZnx)(N1-xOx) Photocatalysts,” J. Phys. Chem. C 2010, 114, 1809-1814, DOI: 10.1021/jp909649n.
  9. Rochford, J.; Tsai, M.-K.; Szalda, D. J.; Boyer, J. L.; Muckerman, J. T.; Fujita, E., “Oxidation State Characterization of Ruthenium 2-Iminoquinone Complexes through Experimental and Theoretical Studies,” Inorg. Chem. 2010, 49, 860-869, DOI: 10.1021/ic901194k.
  10. Grills, D.C.; Cook. A. R.; Fujita, E.; George, M. W.; Miller, J. R.; Preses, J. M.; Wishart, J. F. “Application of External-Cavity Quantum Cascade Infrared Lasers to Nanosecond Time-Resolved Infrared Spectroscopy of Condensed-Phase Samples Following Pulse Radiolysis,” Appl. Spec. 2010, 64, 563-570 (cover article),
  11. Boyer, J. L.; Rochford, J.; Tsai, M.-K.; Muckerman, J. T.; Fujita, E., “Ruthenium Complexes with Non-innocent Ligands: Electron Distribution and Implications for Catalysis,” Coord. Chem. Rev. 2010, 254, 309-330, DOI: 10.1016/j.ccr.2009.09.006.



  1. Muckerman, J. T.; Fujita, E. “Artificial Photosynthesis” in Chemical Evolution II: From Origins of Life to Modern Society. ACS Symposium Series; Chapter 15, pp 283-312, Zaikowski, L.; Friedrich, J. M., Eds.; American Chemical Society: Washington, D.C., 2009.
  2. Morris, A. J.; Meyer, G. J.; Fujita, E., “Molecular Approaches to the Photocatalytic Reduction of Carbon Dioxide for Solar Fuels,” Acc. Chem. Res. 2009, 42, 1983-1994.
  3. Fukushima, T.; Fujita, E.; Muckerman, J. T.; Polyansky, D. E.; Wada, T.; Tanaka, K., Photochemical Stereospecific Hydrogenation of a Ru Complex with an NAD+/NADH-Type Ligand,” Inorg. Chem. 2009, 48, 11510-11512.
  4. Achord, P.; Fujita, E.; Muckerman, J. T.; Scott, B.; Fortman, G. C.; Temprado, M.; Xiaochen, C.; Captain, B.; Isrow, D.; Weir, J. J.; McDonough, J. E.; Hoff, C. D. “Experimental and Computational Studies of Binding of Dinitrogen, Nitriles, Azides, Diazoalkanes, Pyridines and Pyrazines to M(PR3)2(CO)3 (M = Mo, W; R = Me, iPr),” Inorg. Chem. 2009, 48, 7891-7904.
  5. Tsai, M.-K.; Rochford, J.; Polyansky, D. E.; Wada, T.; Tanaka, K.; Fujita, E.; Muckerman, J. T. “Characterization of Redox States of Ru(OH2)(Q)(tpy)2+ (Q = 3,5-di-tert-butyl-1,2-benzoquinone, tpy = 2,2':6',2''-terpyridine) and Related Species through Experimental and Theoretical Studies,” Inorg. Chem. 2009, 48, 4372-4383.
  6. Doherty, M. D.; Grills, D. C.; Fujita, E. “Synthesis of Fluorinated ReCl(4,4′-R2-2,2′-bipyridine)(CO)3 Complexes and Their Photophysical Characterization in CH3CN and Supercritical CO2,” Inorg. Chem. 2009, 48, 1796-1798.
  7. Petroski, J.; Chou, M. H.; Creutz, C. “The Coordination Chemistry of Gold Surfaces: Formation and Far-Infrared Spectra of Alkanethiolate-Capped Gold Nanoparticles,” J. Organomet. Chem. 2009, 694, 1138-1143.
  8. Creutz, C.; Chou, M. H. “Hydricities of d6 Metal Hydride Complexes in Water” J. Am. Chem. Soc. 2009, 113, 3650-3659.
  9. Shen, X.; Allen, P. B.; Hybertsen, M. S.; Muckerman, J. T. “Water Adsorption on the GaN (10EQ \O(1,¯)0) Non-polar Surface,” J. Phys. Chem. C 2009, 113, 3365-3368.
  10. Chen, H.; Wen, W.; Wang, Q.; Hanson, J. C.; Muckerman, J. T.; Fujita, E.; Frenkel, A.; Rodriguez, J. A. “Preparation of (Ga1-xZnx)(N1-xOx) Photocatalysts from the Reaction of NH3 with Ga2O3/ZnO and ZnGa2O4: In situ Time-Resolved XRD and XAFS Studies,” J. Phys. Chem. C 2009, 113, 3650-3659.



  1. Chaudhuri, S.; Rangan, S.; Veyan, J. F.; Muckerman, J. T.; Chabal, Y. J. "Formation and bonding of alane clusters on Al(111) surfaces studied by infrared absorption spectroscopy and theoretical modeling," J. Am. Chem. Soc. 2008, 130, 10576-10587.
  2. Polyansky, D. E.; Cabelli, D.; Muckerman, J. T.; Fukushima, T.; Tanaka, K.; Fujita, E. “Mechanism of Hydride Donor Generation Using a Ru(II) Complex Containing an NAD+ Model Ligand: Pulse and Steady-State Radiolysis Studies,” Inorg. Chem. 2008, 47, 3958-3968 (cover article).
  3. Creutz, C.; Chou, M. H., “Binding of Catechols to Mononuclear Titanium(IV) and to 1- and 5-nm TiO2 Nanoparticles,” Inorg. Chem. 2008, 47, 3509-3514.
  4. Fujita, E.; Muckerman, J. T. “Catalytic Reactions Using Transition-Metal-Complexes Toward Solar Fuel Generation,” (Invited Review Article) Bull. Jpn. Soc. Coord. Chem. 2008, 51, 41-54.
  5. Huang, K.-W.; Grills, D. C.; Han, J. H.; Szalda, D. J.; Fujita, E. “Selective Decarbonylation by a Pincer PCP-Rhodium(I) Complex,” Inorg. Chim. Acta 2008, 361, 3327-3331.
  6. Muckerman, J. T.; Polyansky, D. E.; Wada, T.; Tanaka, K.; Fujita, E. “Water Oxidation by a Ruthenium Complex with Non-Innocent Quinone Ligands: Possible Formation of an O–O Bond at a Low Oxidation State of the Metal. Forum ‘on Making Oxygen,” Inorg. Chem. 2008, 47, 1787-1802.
  7. Cheng, T. Y.; Szalda, D. J.; Hanson, J. C.; Muckerman, J. T.; Bullock, R. M. "Four-electron-donor hemilabile eta3-PPh3 ligand that binds through a C = C bond rather than an agostic C-H interaction, and displacement of the C = C by methyl iodide or water," Organometallics 2008, 27, 3785-3795.



  1. Creutz, C.; Chou, M. H. "Rapid Transfer of Hydride Ion from a Ruthenium Complex to C1 Species in Water," J. Am Chem. Soc. 2007, 129, 10108 – 10109.
  2. Rimmer, R. D.; Grills, D. C.; Fan, H.; Ford, P. C.; Caulton, K. G. “Metal-Dependent Reactivity Differences for Transients Formed by Flash Photolysis of (PNP)M(CO), M = Co and Rh” J. Am. Chem. Soc. 2007, 129, 15430-15431,
  3. Wilson, A. D.; Shoemaker, R. K.; Miedaner, A.; Muckerman, J. T.; DuBois, D. L.; DuBois, M. R. "Nature of hydrogen interactions with Ni(II) complexes containing cyclic phosphine ligands with pendant nitrogen bases," Proc. Nat. Acad. Sci. USA 2007, 104, 6951-6956.
  4. Miyasato, Y.; Wada, T.; Muckerman, J. T.; Fujita, E.; Tanaka, K. “Generation of Ru(II)-Semiquinone-Anilino Radical through Deprotonation of Ru(III)-Semiquinone-Anilido Complex,” Angew. Chem. Int. Ed. 2007, 46, 5728-5730.
  5. Muckerman, J. T.; Fujita, E.; Hoff, C. D.; Kubas, G. J. “Theoretical Investigation of the Binding of Small Molecules and the Intramolecular Agostic Interaction at Tungsten Centers with Carbonyl and Phosphine Ligands,” J. Phys. Chem. B, 2007, 111, 6815-6821.
  6. Creutz, C. “Nonadiabatic, Intramolecular Electron Transfer from Ruthenium(II) to Cobalt(III) Complexes,” J. Phys. Chem. B 2007, 111, 6713-6717.
  7. Polyansky, D. E.; Cabelli, D.; Muckerman, J. T.; Fujita, E.; Koizumi, T.; Fukushima, T.; Wada, T.; Tanaka, K. ” Photochemical and Radiolytic Production of Organic Hydride Donor with Ru(II) Complex Containing an NAD+ Model Ligand,” Angew. Chem. Int. Ed. 2007, 46, 4169-4172.
  8. Chen, H.; Nambu, A.; Wen, W.; Graciani, J.; Zhong, Z.; Hanson, J. C.; Fujita, E.; Rodríguez, J. A. “Reaction of NH3 with Titania: N-doping of the Oxide and TiN formation.”  J. Phys. Chem. B 2007, 111, 1366-1372.
  9. Chaudhuri, S.; Muckerman, J. T. "Catalytic activity of Ti-doped NaH nanoclusters towards hydrogenation of terminal alkenes," Molec. Simulation 2007, 33, 919-924.
  10. Huang, K.-W.; Han, J. H.; Musgrave, C. B.; Fujita, E. “Carbon Dioxide Reduction by Pincer Rhodium η2-Dihydrogen Complexes: Hydrogen Binding Modes and Mechanistic Studies by Density Functional Theory Calculations.” Organometallics 2007, 26, 508-513.
  11. Shinozaki, K; Hayashi, Y; Brunschwig, B. S.; Fujita, E. “Characterization of transient species and products in photochemical reactions of Re(dmb)(CO)3 Et with and without CO2,”  Res. Chem. Intermed. 2007, 33, 27-36.



  1. Grills, D. C.; van Eldik, R.; Muckerman, J. T.; Fujita, E. “Direct Measurements of Rate Constants and Activation Volumes for the Binding of H2, D2, N2, C2H4 and CH3CN to W(CO)3(PCy3)2: Theoretical and Experimental Studies with Time-Resolved Step-Scan FTIR and UV-vis Spectroscopy.” J. Am. Chem. Soc. 2006, 128, 15728-15741.
  2. Chaudhuri, S.; Graetz, J.; Ignatov, A.; Reilly, J. J.; Muckerman, J. T. "Understanding the role of Ti in reversible hydrogen storage as sodium alanate: A combined experimental and density functional theoretical approach," J. Am. Chem. Soc. 2006, 128, 11404-11415.
  3. Creutz, C.; "Interfacial charge transfer absorption: 3. Application to semiconductor-molecule assemblies," Brunschwig, B. S.; Sutin, N. J. Phys. Chem. B 2006, 110, 25181-25190.
  4. Nambu, A.; Graciani, J.; Rodriguez, J. A.: Wu, Q.; Fujita, E.; Fernandez-Sanz, J. “N-doping of TiO2(110): Photoemission and Density Functional Studies,” J. Chem. Phys. 2006, 125, 094706.
  5. Creutz, C.; Ford, P. C.; Meyer, T. J. "Henry Taube: Inorganic Chemist Extraordinaire," Inorg. Chem. 2006, 45,  7059 – 7068.
  6. Grills, D. C.; Huang, K.-W.; Muckerman, J. T.; Fujita, E. “Kinetic Studies of the Photoinduced Formation of Transition Metal-Dinitrogen Complexes Using Time-Resolved Infrared and UV-vis Spectroscopy.” Coord. Chem. Rev. 2006, 250, 1681-1695.
  7. Fujita, E.; Brunschwig,B. S.; Creutz, C.; Muckerman, J. T.; Sutin, N.; Szalda, D. J.; van Eldik, R. “Transition State Characterization for the Reversible Binding of Dihydrogen to Bis(2,2'-bipyridine)rhodium(I) from Temperature- and Pressure-Dependent Experimental and Theoretical Studies.” Inorg. Chem. 2006, 45, 1595 - 1603.
  8. Creutz, C.; Brunschwig, B. S.; Sutin, N. "Interfacial charge transfer absorption: Application to metal-molecule assemblies," Chem. Phys. 2006, 324, 244-258.
  9. Wilson, A. D.; Newell, R. H.; McNevin, M. J.; Muckerman, J. T.; DuBois, M. R.; DuBois, D. L. "Hydrogen oxidation and production using nickel-based molecular catalysts with positioned proton relays," J. Am. Chem. Soc. 2006, 128, 358-366.
  10. Graetz, J.; Chaudhuri, S.; Lee, Y.; Vogt, T.; Muckerman, J. T.; Reilly, J. J. "Pressure-induced structural and electronic changes in alpha-AlH3," Phys. Rev. B 2006, 74.

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Last Modified: March 24, 2015