EFRC

UNC EFRC Peer-Reviewed Publications 2011 - 37 Publications

20. Chen, Z.; Concepcion, J. J.; Meyer, T. J. Rapid catalytic water oxidation by a single site, Ru carbene catalyst. Dalton Trans. 2011, 40 (15), 3789-3792. LINK

21. Meyer, T. J.; Papanikolas, J. M.; Heyer, C. M. Solar Fuels and Next Generation Photovoltaics: The UNC-CH Energy Frontier Research Center. Catal. Lett. 2011, 141 (1), 1-7. LINK

22. Ess, D. H.; Johnson, E. R.; Hu, X.; Yang, W. Singlet-Triplet Energy Gaps for Diradicals from Fractional-Spin Density-Functional Theory. J. Phys. Chem. A 2011, 115 (1), 76-83. LINK

23. Tsuchiya, T.; Whitten, J. L. Theoretical Study of the Molecular and Electronic Structures of TiO4H4, Ti2O7H6, and Ti2O6H4. J. Phys. Chem. C 2011, 115 (5), 1635-1642. LINK

24. Miller, S. A.; Stuart, A. C.; Womick, J. M.; Zhou, H. X.; You, W.; Moran, A. M. Excited-State Photophysics in a Low Band Gap Polymer with High Photovoltaic Efficiency. J. Phys. Chem. C 2011, 115 (5), 2371-2380. LINK

25. Subotnik, J. E.; Shenvi, N. A new approach to decoherence and momentum rescaling in the surface hopping algorithm. J. Chem. Phys. 2011, 134 (2), 024105. LINK

26. Paul, A.; Hull, J. F.; Norris, M. R.; Chen, Z.; Ess, D. H.; Concepcion, J. J.; Meyer, T. J. Multiple Pathways for Benzyl Alcohol Oxidation by RuV=O3+ and RuIV=O2+. Inorg. Chem. 2011, 50 (4), 1167-1169. LINK

27. Xie, Z.; Wang, C.; deKrafft, K. E.; Lin, W. Highly Stable and Porous Cross-Linked Polymers for Efficient Photocatalysis. J. Am. Chem. Soc. 2011, 133 (7), 2056-2059. LINK

28. Burger, S. K.; Liu, S.; Ayers, P. W. Practical Calculation of Molecular Acidity with the Aid of a Reference Molecule. J. Phys. Chem. A 2011, 115 (7), 1293-1304. LINK

29. Gagliardi, C. J.; Jurss, J. W.; Thorp, H. H.; Meyer, T. J. Surface Activation of Electrocatalysis at Oxide Electrodes. Concerted Electron-Proton Transfer. Inorg. Chem. 2011, 50 (6), 2076-2078. LINK

30. Brennaman, M. K.; Patrocinio, A. O.; Song, W.; Jurss, J. W.; Concepcion, J. J.; Hoertz, P. G.; Traub, M. C.; Iha, N. Y.; Meyer, T. J. Interfacial Electron Transfer Dynamics Following Laser Flash Photolysis of [Ru(bpy)2((4,4'-PO3H2)2bpy)]2+ in TiO2 Nanoparticle Films in Aqueous Environments. ChemSusChem 2011, 4 (2), 216-227. LINK

31. Huang, Y.; Zhong, A. G.; Yang, Q.; Liu, S. Origin of anomeric effect: A density functional steric analysis. J. Chem. Phys. 2011, 134 (8), 084103. LINK

32. Zhou, H.; Yang, L.; Stuart, A. C.; Price, S. C.; Liu, S.; You, W. Development of Fluorinated Benzothiadiazole as a Structural Unit for a Polymer Solar Cell of 7% Efficiency. Angew. Chem. Int. Ed. 2011, 50 (13), 2995-2998. LINK

33. Price, S. C.; Stuart, A. C.; Yang, L.; Zhou, H.; You, W. Fluorine Substituted Conjugated Polymer of Medium Band Gap Yields 7% Efficiency in Polymer-Fullerene Solar Cells. J. Am. Chem. Soc. 2011, 133 (12), 4625-4631. LINK

34. Song, W. J.; Chen, Z. F.; Brennaman, M. K.; Concepcion, J. J.; Patrocinio, A. O. T.; Iha, N. Y. M.; Meyer, T. J. Making solar fuels by artificial photosynthesis. Pure Appl. Chem. 2011, 83 (4), 749-768. LINK

35. Song, W.; Brennaman, M. K.; Concepcion, J. J.; Jurss, J. W.; Hoertz, P. G.; Luo, H.; Chen, C.; Hanson, K.; Meyer, T. J. Interfacial Electron Transfer Dynamics for [Ru(bpy)2((4,4′-PO3H2)2bpy)]2+ Sensitized TiO2 in a Dye-Sensitized Photoelectrosynthesis Cell: Factors Influencing Efficiency and Dynamics. J. Phys. Chem. C 2011, 115 (14), 7081-7091. LINK

36. Lebedeva, N. V.; Schmidt, R. D.; Concepcion, J. J.; Brennaman, M. K.; Stanton, I. N.; Therien, M. J.; Meyer, T. J.; Forbes, M. D. Structural and pH Dependence of Excited State PCET Reactions Involving Reductive Quenching of the MLCT Excited State of [RuII(bpy)2(bpz)]2+ by Hydroquinones. J. Phys. Chem. A 2011, 115 (15), 3346-3356. LINK

37. Shenvi, N.; Subotnik, J. E.; Yang, W. Simultaneous-trajectory surface hopping: A parameter-free algorithm for implementing decoherence in nonadiabatic dynamics. J. Chem. Phys. 2011, 134 (14), 144102. LINK

38. Liu, S.; Ess, D. H.; Schauer, C. K. Density Functional Reactivity Theory Characterizes Charge Separation Propensity in Proton-Coupled Electron Transfer Reactions. J. Phys. Chem. A 2011, 115 (18), 4738-4742. LINK

39. Westlake, B. C.; Brennaman, M. K.; Concepcion, J. J.; Paul, J. J.; Bettis, S. E.; Hampton, S. D.; Miller, S. A.; Lebedeva, N. V.; Forbes, M. D.; Moran, A. M.; Meyer, T. J.; Papanikolas, J. M. Concerted electron-proton transfer in the optical excitation of hydrogen-bonded dyes. Proc. Natl. Acad. Sci. USA 2011, 108 (21), 8554-8558. LINK

40. Yang, J.; Ferranti, D. C.; Stern, L. A.; Sanford, C. A.; Huang, J.; Ren, Z.; Qin, L. C.; Hall, A. R. Rapid and precise scanning helium ion microscope milling of solid-state nanopores for biomolecule detection. Nanotechnology 2011, 22 (28), 285310. LINK

41. Subotnik, J. E.; Shenvi, N. Decoherence and surface hopping: When can averaging over initial conditions help capture the effects of wave packet separation? J. Chem. Phys. 2011, 134 (24), 244114. LINK

42. Stewart, D. J.; Brennaman, M. K.; Bettis, S. E.; Wang, L.; Binstead, R. A.; Papanikolas, J. M.; Meyer, T. J. Competing Pathways in the photo-Proton-Coupled Electron Transfer Reduction of fac-[Re(bpy)(CO)3(4,4′-bpy]+* by Hydroquinone. J. Phys. Chem. Lett. 2011, 2 (15), 1844-1848. LINK

43. Shenvi, N.; Subotnik, J. E.; Yang, W. Phase-corrected surface hopping: Correcting the phase evolution of the electronic wavefunction. J. Chem. Phys. 2011, 135 (2), 024101. LINK

44. Song, W.; Glasson, C. R. K.; Luo, H.; Hanson, K.; Brennaman, M. K.; Concepcion, J. J.; Meyer, T. J. Photoinduced Stepwise Oxidative Activation of a Chromophore–Catalyst Assembly on TiO2. J. Phys. Chem. Lett. 2011, 2 (14), 1808-1813. LINK

45. Kent, C. A.; Liu, D.; Ma, L.; Papanikolas, J. M.; Meyer, T. J.; Lin, W. Light Harvesting in Microscale Metal-Organic Frameworks by Energy Migration and Interfacial Electron Transfer Quenching. J. Am. Chem. Soc. 2011, 133 (33), 12940-12943. LINK

46. Wang, C.; Xie, Z.; deKrafft, K. E.; Lin, W. Doping Metal-Organic Frameworks for Water Oxidation, Carbon Dioxide Reduction, and Organic Photocatalysis. J. Am. Chem. Soc. 2011, 133 (34), 13445-13454. LINK

47. Miller, S. A.; West, B. A.; Curtis, A. C.; Papanikolas, J. M.; Moran, A. M. Communication: Uncovering molecule-TiO2 interactions with nonlinear spectroscopy. J. Chem. Phys. 2011, 135 (8), 081101. LINK

48. Alperovich, I.; Smolentsev, G.; Moonshiram, D.; Jurss, J. W.; Concepcion, J. J.; Meyer, T. J.; Soldatov, A.; Pushkar, Y. Understanding the Electronic Structure of 4d Metal Complexes: From Molecular Spinors to L-Edge Spectra of a di-Ru Catalyst. J. Am. Chem. Soc. 2011, 133 (39), 15786-15794. LINK

49. Ghosh, R.; Brennaman, M. K.; Uher, T.; Ok, M. R.; Samulski, E. T.; McNeil, L. E.; Meyer, T. J.; Lopez, R. Nanoforest Nb2O5 Photoanodes for Dye-Sensitized Solar Cells by Pulsed Laser Deposition. ACS Appl. Mater. Interfaces 2011, 3 (10), 3929-3935. LINK

50. Lin, H.; Maggard, P. A. Investigation of Trimetallic Ligand-Pillared Oxyfluorides: Ag2Cu(pzc)2MOx F6−x (M = Mo, Nb, and W). J. Chem. Crystallogr. 2011, 41 (10), 1552-1559. LINK

51. Chen, Z.; Chen, C.; Weinberg, D. R.; Kang, P.; Concepcion, J. J.; Harrison, D. P.; Brookhart, M. S.; Meyer, T. J. Electrocatalytic reduction of CO2 to CO by polypyridyl ruthenium complexes. Chem. Commun. 2011, 47, 12607-12609. LINK

52. Gambardella, A. A.; Bjorge, N. S.; Alspaugh, V. K.; Murray, R. W. Voltammetry of Diffusing 2 nm Iridium Oxide Nanoparticles. J. Phys. Chem. C 2011, 115 (44), 21659-21665. LINK

53. Gagliardi, C. J.; Binstead, R. A.; Thorp, H. H.; Meyer, T. J. Concerted Electron-Proton Transfer (EPT) in the Oxidation of Tryptophan with Hydroxide as a Base. J. Am. Chem. Soc. 2011, 133 (49), 19594-19597. LINK

54. Huang, Y.; Liu, L.; Liu, W.; Liu, S.; Liu, S. Modeling Molecular Acidity with Electronic Properties and Hammett Constants for Substituted Benzoic Acids. J. Phys. Chem. A 2011, 115 (51), 14697-14707. LINK

55. Chen, Z.; Vannucci, A. K.; Concepcion, J. J.; Jurss, J. W.; Meyer, T. J. Proton-coupled electron transfer at modified electrodes by multiple pathways. Proc. Natl. Acad. Sci. USA 2011, 108 (52), E1461-1469. LINK

56. Shenvi, N.; Yang, W. An algebraic operator approach to electronic structure. J. Chem. Phys. 2011, 135 (24), 244111. LINK