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64. “Revitalizing Iron Redox by Anion-Insertion-Assisted Ferro- and Ferri-Hydroxides Conversion at Low Alkalinity”, Guo F, Jagadeesan S, Pidathala R, Kim S, Shan X, Deskins NA, Abeykoon A, Kwon G, Olds D, Narayanan B, Teng X, Journal of the American Chemical Society, 144, 11938-11942, 2022. doi:10.1021/jacs.2c03113

63. “Revealing the Structure of Single Cobalt Sites in Carbon Nitride for Photocatalytic CO2 Reduction”, Huang P, Huang J, Li J, Pham TD, Zhang L, He J, Brudvig GW, Deskins NA, Frenkel A, Li G, The Journal of Physical Chemistry C, 126, 8596-8604, 2022. doi:10.1021/acs.jpcc.2c01216

62. “An Evaluation of Solvent Effects and Ethanol Oxidation”, Mei Y, Deskins NA, Physical Chemistry Chemical Physics, 23, 16180-16192, 2021. doi:10.1039/D1CP00630D

61. “Cellobiose as a Model Carbohydrate for Predicting Solubilities in Nonaqueous Solvents”, Heng J, Zhang Z, Proctor E, Tyufekchiev M, Deskins NA, Timko MT, Industrial & Engineering Chemistry Research, 60, 1859–1871, 2021. doi:10.1021/acs.iecr.0c04963

60. “Carbon Monoxide Oxidation over Copper and Nitrogen Modified Titanium Dioxide”, Cao G, Deskins NA, Yi N, Applied Catalysis B: Environmental, 285, 119748, 2021. doi:10.1016/j.apcatb.2020.119748

59. “Interfacial States, Energetics, and Atmospheric Stability of Large-Grain Antifluorite Cs2TiBr6“, Mendes J, Gao W, Martin J, Carl A, Deskins NA, Granados-Focil S, Grimm R, The Journal of Physical Chemistry C, 124, 24289-24297, 2020. doi:10.1021/acs.jpcc.0c087194

58. “Observation of Molecular Hydrogen Produced from Bridging Hydroxyls on Anatase TiO2(101)”, Deskins NA, Kimmel G, Petrik N, The Journal of Physical Chemistry Letters, 11, 9289-9297, 2020. doi:10.1021/acs.jpclett.0c02735

57. “Stability and electronic properties of edges of SnS2“, Yan T, Rao P, Deskins NA, Physical Review B, 102, 155306, 2020. doi:10.1103/PhysRevB.102.155306

56. “Efficient Method for Modeling Polarons Using Electronic Structure Methods”, Pham TD, Deskins NA, Journal of Chemical Theory and Computation, 16, 8, 5264-5278, 2020. doi:10.1021/acs.jctc.0c00374

55. “Hydrochar structural determination from artifact-free Raman analysis”, Brown A, Tompsett G, Partopour B, Deskins NA, Timko MT, Carbon, 13, 167, 15, 378-387, 2020. doi:10.1016/j.carbon.2020.06.021

54. “Experimental and Computational Evaluation of Heavy Metal Cation Adsorption for Molecular Design of Hydrothermal Char”, Delahaye L, Hobson JT, Rando M, Sweeney B, Brown A, Tompsett G, Ates A, Deskins NA, Timko MT, Energies, 13, 16, 4203, 2020. doi:10.3390/en131642032

53. “Hybrid Carbon Dioxide Reduction Photocatalysts Consisting of Macrocyclic Cobalt (III) Complexes Deposited on Semiconductor Surfaces”, Huang P, Pantovich S, Okolie N, Deskins NA, Li G,  ChemPhotoChem, 4, 420-426, 2020. doi:10.1002/cptc.201900282

52. “The stability and oxidation of supported atomic-size Cu catalysts in reactive environments”, Iyemperumal SK, Fenton T, Gillingham S, Carl A, Grimm R, Li G, Deskins NA,  The Journal of Chemical Physics, 151, 5, 054702, 2019. Editor’s Pick and part of Special Topics Issue “Catalytic Properties of Model Supported Nanoparticles”

51. “Conversion of Ethanol via C–C Splitting on Noble Metal Surfaces in Room-Temperature Liquid-Phase”, Yang G, Farsi L, Mei Y, Xu X, Li A, Deskins NA, Teng X,  Journal of the American Chemical Society, 141,24, 9444-9447, 2019.

50. “First Principles Analysis of Surface Dependent Segregation in Bimetallic Alloys”, Farsi L, Deskins NA,  Physical Chemistry Chemical Physics, 21, 42, 23626–23637, 2019.

49. “Quantifying Support Interactions and Reactivity Trends of Single Metal Atom Catalysts over TiO2“, Iyemperumal SK, Pham TD, Bauer J, Deskins NA, The Journal of Physical Chemistry C, 122, 44, 2018. doi:10.1021/acs.jpcc.8b05611

48. “Synergy between Defects, Photoexcited Electrons, and Supported Single Atom Catalysts for CO2 Reduction”, Chen J, Iyemperumal SK, Fenton T, Carl A, Grimm R, Li G, Deskins NA, ACS Catalysis, 8, 11, 2018. doi:10.1021/10.1021/acscatal.8b02372

47. “Modeling the Polymerization Process for Geopolymer Synthesis Through Reactive Molecular Dynamics Simulations”, Zhang M, Deskins NA, Zhang G, Cygan RT, Tao M, The Journal of Physical Chemistry C, 122, 12, 2018. doi:10.1021/acs.jpcc.8b00697

46. “Structural analysis of hydrothermal char and its models by density functional theory simulation of vibrational spectroscopy”, Brown AB, McKeogh BJ, Tompsett GA, Lewis R, Deskins NA, Timko MT, Carbon, 125, 614, 2017. doi:10.1016/j.carbon.2017.09.051

45. “Influence of ∗OH adsorbates on the potentiodynamics of the CO2 generation during the electro-oxidation of ethanol”, Yang G, Namin L, Deskins NA, Teng X, Journal of Catalysis, 353, 335, 2017. doi:10.1016/j.jcat.2017.07.033

44. “Activation of CO2 by supported Cu clusters”, Iyemperumal SK, Deskins NA, Physical Chemistry Chemical Physics, 19, 28788, 2017. doi:10.1039/C7CP05718K

43. “Enhancing the solar energy conversion efficiency of solution-deposited Bi2S3 thin films by annealing in sulfur vapor at elevated temperature”, Zhu Z, Iyemperumal SK, Kushnir K, Carl A, Zhou L, Brodeur D, Grimm R, Titova L, Deskins NA, Rao P, Sustainable Energy & Fuels, 1, 10, 2134-2144, 2017. doi:10.1039/C7SE00398F

42. “The structural and electronic properties of reduced amorphous titania”, Deskins NA, Du J, Rao P, Physical Chemistry Chemical Physics, 19 (28), 18671, 2017 doi:10.1039/C7CP02940C

41. “Evaluating Solvent Effects at the Aqueous/Pt (111) Interface”, Iyemperumal SK, Deskins NA, ChemPhysChem, 18(16), 2171, 2017. doi:10.1002/cphc.201700162 Article is highlighted by Inside Cover Art

40. “Photocatalytic CO2 reduction by highly dispersed Cu sites on TiO2“, Liu C, Iyemperumal SK, Deskins NA, Li G, J. Photon. Energy. 7(1), 012004, 2016. doi:10.1117/1.JPE.7.012004 [Invited contribution for a themed issue on Solar Fuels Photocatalysis]

39. “Non-directed aromatic C–H amination: catalytic and mechanistic studies enabled by Pd catalyst and reagent design”, Bandara HMD,  Jin D, Mantell MA, Field KD, Wang A,  Narayanan RP, Deskins NA and Emmert MH, Catalysis Science & Technology, 6, 5304, 2016 doi:10.1039/C6CY00457A

38. “Local Interfacial Structure Influences Charge Localization in Titania Composites: Beyond the Band Alignment Paradigm”, Nolan M, Deskins NA, Schwartzenberg K, Gray K, The Journal of Physical Chemistry C, 120, 1808, 2016 doi:10.1021/acs.jpcc.5b12326

37. “The interactions between TiO2 and graphene with surface inhomogeneity determined using density functional theory”, Bukowski B, Deskins NA, Physical Chemistry Chemical Physics, 17, 29734, 2015 doi:10.1039/C5CP04073F

36. “Ability of TiO2(110) surface to be fully hydroxylated and fully reduced”, Wang ZT, Garcia JC, Deskins NA, Lyubinetsky I, Physical Review B, 92, 081402(R), 2015 doi:10.1103/PhysRevB.92.081402

35. “Bamboo shaped carbon nanotube supported platinum electrocatalyst synthesized by high power ultrasonic-assisted impregnation method for methanol electrooxidation and related density functional theory calculations”, Zhu Z, Bukowski B, Deskins NA, Zhou HS, International Journal of Hydrogen Energy, 40, 2216, 2015 doi:10.1002/10.1016/j.ijhydene.2014.12.039

34. “Anticorrelation between Surface and Subsurface Point Defects and the Impact on the Redox Chemistry of TiO2(110)”, Yoon Y, Du Y, Garcia JC, Zhu Z, Wang ZT, Petrik NG, Kimmel GA, Dohnalek Z, Henderson MA, Rousseau R, Deskins NA, Lyubinetsky I, ChemPhysChem, 16, 313, 2015 doi:10.1002/cphc.201402599

33. “The nature of interfaces and charge trapping sites in photocatalytic mixed-phase TiO2 from first principles modeling”, Garcia JC, Nolan M, Deskins NA, The Journal of Chemical Physics, 142, 024708, 2015 doi:10.1063/1.4905122

32. “Screening Iridium-Based Bimetallic Alloys as Catalysts for Direct Ethanol Fuel Cells”, Courtois J, Du WX, Wong E, Teng XW, Deskins NA, Applied Catalysis A: General, 483, 85, 2014 doi:10.1016/10.1016/j.apcata.2014.06.029

31. “Platinum-Tin Oxide Core-Shell Catalysts for Efficient Electro-Oxidation of Ethanol”, Du WX, Yang G, Wong E, Deskins NA, Frenkel AI, Teng XW, Journal of the American Chemical Society, 136 (31), 10862, 2014 doi:10.1021/ja505456w

30. “Molecular modeling of adsorbed NDMA and water in MFI zeolites”, Kamaloo E, Deskins NA, Kazantzis N, Thompson RW, Microporous and Mesoporous Materials, 182 (1), 198, 2013 doi:10.1016/j.micromeso.2013.08.047

29. “Pseudocapacitive Hausmannite Nanoparticles with (101) Facets: Synthesis, Characterization, and Charge-Transfer Mechanism”, Yeager MP, Du W, Wang Q, Deskins NA, Sullivan M, Bishop B, Su D, Xu W, Senanayake SD, Si R, Hanson J, Teng X, ChemSusChem, 6 (10), 1983-1992, 2013 doi:10.1002/cssc.201300027

28. “Inhibitive Influence of Oxygen Vacancies for Photoactivity on TiO2(110)”, Wang ZT, Deskins NA, Henderson MA, Lyubinetsky I, Physical Review Letters, 109 (26), 266103, 2012 doi:10.1103/PhysRevLett.109.266103

27. “Immobilization Mechanisms of Deoxyribonucleic Acid (DNA) to Hafnium Dioxide (HfO2) Surfaces for Biosensing Applications”, Fahrenkopf NM, Rice PZ, Bergkvist M, Deskins NA, Cady NC, ACS Applied Materials & Interfaces, 4 (10), 5360-5368, 2012 doi:10.1021/am3013032

26. “Detailing Ionosorption over TiO2, ZrO2, and HfO2 from First Principles”, Garcia JC, Deskins NA, The Journal of Physical Chemistry C, 116 (31), 16573-16581, 2012 doi:10.1021/jp3043285

25. “Iridium–Ruthenium Alloyed Nanoparticles for the Ethanol Oxidation Fuel Cell Reactions”, Du WX, Deskins NA, Su D, Teng XW, ACS Catalysis, 2 (6), 1226-1231, 2012 doi:10.1021/cs3002308

24. “Palladium-Tin Alloyed Catalysts for the Ethanol Oxidation Reaction in an Alkaline Medium”, Du WX, Mackenzie KE, Milano DF, Deskins NA, Su D, Teng XW, ACS Catalysis, 2 (2), 287-297, 2012 doi:10.1021/cs2005955

23. “Direct Imaging of Site-Specific Photocatalytic Reactions of O2 on TiO2(110)”, Wang ZT, Deskins NA, Lyubinetsky I, Journal of Physical Chemistry Letters, 3 (1), 102-106, 2012 doi:10.1021/jz2014055

22. “Hydrogen Reactivity on Highly-Hydroxylated TiO2(110) Surfaces Prepared via Carboxylic Acid Adsorption and Photolysis”, Du Y, Petrik NG, Deskins NA, Wang Z, Henderson MA, Kimmel GA, Lyubinetsky I, Physical Chemistry Chemical Physics, 14 (9), 3066-3074, 2012 doi:10.1039/C1CP22515D

21. “Highly Active Iridium/Iridium-Tin/Tin Oxide Heterogeneous Nanoparticles as Alternative Electrocatalysts for the Ethanol Oxidation Reaction”, Du W, Wang Q, Saxner D, Deskins NA, Su D, Krzanowski JE, Frenkel AI, Teng X, Journal of the American Chemical Society, 133 (38), 15172-15183, 2011 doi:10.1021/ja205649z

20. “Distribution of Ti3+ Surface Sites in Reduced TiO2“, Deskins NA, Rousseau R, Dupuis M, Journal of Physical Chemistry C, 115, 7562-7572, 2011 doi:10.1021/jp2001139

19. “Generation of Organic Radicals During Photocatalytic Reactions on TiO2”, Henderson MA, Deskins NA, Zehr RT, Dupuis M, Journal of Catalysis, 279, 205-212, 2011 doi:10.1016/j.jcat.2011.01.021

18. “Photochemistry of 1,1,1-Trifluoroacetone on Rutile TiO2(110)”, Zehr RT, Deskins NA, Henderson MA, Journal of Physical Chemistry C, 114, 16900-16908, 2010 doi:10.1021/jp910507k

17. “Water Interactions with Terminal Hydroxyls on TiO2(110)”, Du Y, Deskins NA, Zhang Z, Dohnálek Z, Dupuis M, Lyubinetsky I, Journal of Physical Chemistry C, 114, 17080-17084, 2010 doi:10.1021/jp1036876

16. “Formation of O Adatom Pairs and Charge Transfer upon O2 Dissociation on Reduced TiO2(110)”, Du Y, Deskins NA, Zhang Z, Dohnálek Z, Dupuis M, Lyubinetsky I, Physical Chemistry Chemical Physics, 12, 6337-6344, 2010 doi:10.1039/C000250J

15. “Adsorption States and Mobility of Trimethylacetic Acid Molecules on the Reduced TiO2(110) Surface”, Lyubinetsky I, Deskins NA, Du Y, Vestergaard EK, Kim DJ, Dupuis M, Physical Chemistry Chemical Physics, 12, 5986-5992, 2010 doi:10.1039/B921921H

14. “Defining the Role of Excess Electrons in the Surface Chemistry of TiO2”, Deskins NA, Rousseau R, Dupuis M, Journal of Physical Chemistry C, 114, 5891-5897, 2010 doi:10.1021/jp101155t

13. “Localized Electronic States from Surface Hydroxyls and Polarons in TiO2(110)”, Deskins NA, Rousseau R, Dupuis M, Journal of Physical Chemistry C, 113, 14583-14586, 2010 doi:10.1021/jp9037655

12. “Adsorption and diffusion of a single Pt atom on γ-Al2O3”, Deskins NA, Mei D, Dupuis M, Surface Science, 603, 2793-2807, 2009 doi:10.1016/j.susc.2009.07.021

11. “Ti 3p electrons: Core or valence?”, Deskins NA, Chemical Physics Letters, 471, 75-79, 2009 doi:10.1016/j.cplett.2009.02.011

10. “Two Pathways for Water Interaction with Oxygen Adatoms on TiO2(110)”, Du Y, Deskins NA, Zhang Z, Dohnálek Z, Dupuis M, Lyubinetsky I, Physical Review Letters, 102, 096102, 2009 doi:10.1103/PhysRevLett.102.096102

9. “Intrinsic Hole Migration Rates in TiO2 from Density Functional Theory”, Deskins NA, Dupuis M, Journal of Physical Chemistry C, 113, 346-458, 2009 doi:10.1021/jp802903c

8. “Imaging Consecutive Steps of O2 Reaction with Hydroxylated TiO2(110): Identification of HO2 and Terminal OH Intermediates”[Cover Article], Du Y, Deskins NA, Zhang Z, Dohnálek Z, Dupuis M, Lyubinetsky I, Journal of Physical Chemistry C, 113, 666-671, 2009. Highlighted in Chemical & Engineering News (C&EN) December 15, 2008 doi:10.1021/jp807030n

7. “A Shell Model for Atomistic Simulation of Charge Transfer in Titania”, Kerisit S, Deskins NA, Rosso KM, Dupuis M, Journal of Physical Chemistry C, 112, 7678-7688, 2008 doi:10.1021/jp8007865

6. “Density Functional Theory Study of Methanol Decomposition on the CeO2(110) Surface”,  Mei D, Deskins NA, Dupuis M, Ge Q, Journal of Physical Chemistry C, 112, 4257-4266, 2008 doi:10.1021/jp710484b

5. “A Density Functional Theory Study of Formaldehyde Adsorption on Ceria”, Mei D, Deskins NA, Dupuis M, Surface Science, 601, 4993-5001, 2007 doi:10.1016/j.susc.2007.08.027

4. “Methanol Adsorption on the Clean CeO2(111) Surface: A Density Functional Theory Study”, Mei D, Deskins NA, Dupuis M, Ge Q, Journal of Physical Chemistry C, 111, 10514-10522, 2007 doi:10.1021/jp072181y

3. “Molecular Dynamics Characterization of Rutile-Anatase Interfaces” [Cover Article], Deskins NA, Kerisit S, Rosso KM, Dupuis M, Journal of Physical Chemistry C, 111, 9290-9298, 2007 doi:10.1021/jp0713211

2. “Electron Transport via Polaron Hopping in Bulk TiO2: A Density Functional Theory Characterization”, Deskins NA, Dupuis M, Physical Review B, 75, 195212, 2007 doi:10.1103/PhysRevB.75.195212

1. “Lifting the Pt(100) Surface Reconstruction Through Oxygen Adsorption: A Density Functional Theory Analysis”, Deskins NA, Lauterbach J, Thomson K, Journal of Chemical Physics, 122, 184709, 2005 doi:10.1063/1.1893718