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Basic Energy Sciences Directorate

List of Publications since 2006

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

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

2012

1. 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., submitted.

2. 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. submitted.

3. 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, submitted.

4. 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, ASAP, DOI:10.1016/j.bbabio.2012.11.004.

5. 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., in press.

6. 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), ASAP, DOI:10.1016/j.poly.2012.10.006.

7. 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, in revision.

8. 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.

9. 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.

10. 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

11. 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.

12. 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 RuO_x Nanowires in RuO_x/TiO₂(110): Dissociation of Water and Hydrogen Production,” J. Phys. Chem. C 2012, 116, 4767–4773, DOI: 10.1021/jp2117054.

13. 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.

14. Polyansky, D. E. “Electrocatalysts for Carbon Dioxide Reduction,” in Encyclopedia of Applied Electrochemistry, Eds. R. Adzic and N. Marinkovic, Springer, in press.

15. Schneider J.; Fujita, E. “Carbon Dioxide Capture and Activation,” in Comprehensive Inorganic Chemistry II, Vol. 8, Eds. Poeppelmeier K.; Reedijk, J. Elsevier, Oxford, England, in press.

16. 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.

17. 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.

18. 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.

19. 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.

20. 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.

21. 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.

22. 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.

23. 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.

24. Hull, J. F.; Himeda, Y.; Wang, W.-H.; Hashiguchi, B.; Periana, R.; Szalda, D. J.; Muckerman, J. T.; Fujita, E. “Reversible Hydrogen Storage using CO₂and a Proton-Switchable Iridium Catalyst in Aqueous Media under Mild Temperatures and Pressures,” Nature Chemistry 2012, 4, 383-388, DOI: 10.1038/NCHEM.1295.

25. 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.

26. 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.

2011

1. Muckerman, J. T.; Fujita, E. “Theoretical Studies of the Mechanism of Catalytic Hydrogen Production by a Cobaloxime,” Chem. Commun. 2011, 47, 12456-12458.

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.

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 RuO_x Nanoparticles in Mixed-Metal Oxides: Structural and Catalytic Properties of RuO₂/TiO₂(110) Surfaces,” Angew. Chem. Int. Ed. 2011, 50, 10198-10202.

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.

5. Li, L.; Muckerman, J. T.; Hybertsen, M. S.; Allen, P. B. “Phase Diagram, Structure and Electronic Properties of (Ga_1-xZn_x)(N_1-xO_x) Solid Solution from DFT-Based Simulations,” Phys. Rev. B 2011, 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.

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.

8. Fujita, E.; Muckerman, J. T.; Domen, K. “A Current Perspective on Photocatalysis (Editorial),” ChemSusChem. 2011, 4, 155-157.

2010

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.

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.

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.

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.

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.

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.

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.

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 (Ga_1-xZn_x)(N_1-xO_x) Photocatalysts,” J. Phys. Chem. C 2010, 114, 1809-1814.

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.

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.

2009

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 d⁶Metal 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 (Ga_1-xZn_x)(N_1-xO_x) 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.

2008

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.

2007

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. 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.

3. 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.

4. 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.

5. Creutz, C. “Nonadiabatic, Intramolecular Electron Transfer from Ruthenium(II) to Cobalt(III) Complexes,” J. Phys. Chem. B 2007, 111, 6713-6717.

6. 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.

7. Chen, H.; Nambu, A.; Wen, W.; Graciani, J.; Zhong, Z.; Hanson, J. C.; Fujita, E.; Rodríguez, J. A. “Reaction of NH₃with Titania: N-doping of the Oxide and TiN formation.” J. Phys. Chem. B 2007, 111, 1366-1372

8. Chaudhuri, S.; Muckerman, J. T. "Catalytic activity of Ti-doped NaH nanoclusters towards hydrogenation of terminal alkenes," Molec. Simulation 2007, 33, 919-924.

9. 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.

10. 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.

2006

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.

Last Modified: December 28, 2012