Publication list (present-2012)

    2020

  1. She, S., Zhu, Y., Tahini, H. A., Wu, X., Guan, D., Chen, Y., Dai, J., Chen, Y., Tang, W., Smith, S. C., Wang, H., Zhou, W., Shao, Z., Efficient Water Splitting Actualized through an Electrochemistry‐Induced Hetero‐Structured Antiperovskite/(Oxy)Hydroxide Hybrid. Small (2020), 16, 2006800
  2. Dai, J., Zhu, Y., Tahini, H.A. et al. Single-phase perovskite oxide with super-exchange induced atomic-scale synergistic active centers enables ultrafast hydrogen evolution. Nat Commun 11, 5657 (2020).
  3. Zhu, Y, Tahini, HA, Hu, Z, et al. Boosting oxygen evolution reaction by activation of lattice‐oxygen sites in layered Ruddlesden‐Popper oxide. EcoMat. (2020); 2: 2:e12021.
  4. Y. Li, X. Tan, W. Yang, X. Bo, Z. Su, T. Zhao, S. C. Smith, C. Zhao. Vanadium Oxide Clusters Decorated Metallic Cobalt Catalyst for Active Alkaline Hydrogen Evolution. Cell Reports Physical Science 1, 100275 (2020).
  5. L. Zhang, S. Jiao, X. Tan, Y. Yuan, Y. Xiang, Y. Zeng, J. Qiu, P. Peng, S. C. Smith, H. Huang. Theory-guided construction of electron-deficient sites via removal of lattice oxygen for the boosted electrocatalytic synthesis of ammonia. Nano Research (2020, in press DOI: 10.1007/s12274-020-3202-1).
  6. W. Ren, X. Tan, X. Chen, G. Zhang, K. Zhao, W. Yang, C. Jia, Y. Zhao, S. C. Smith, C. Zhao. Confinement of Ionic Liquids at Single-Ni-Sites Boost Electroreduction of CO2 in Aqueous Electrolytes. ACS Catal. 10, 13171 (2020).
  7. Y. Cui, X. Tan, K. Xiao, S. Zhao, N. M. Bedford, Y. Liu, Z. Wang, K. Wu, J. Pan, W. H. Saputera, S. Cheong, R. D. Tilley, S. C. Smith, Jimmy Yun, Liming Dai, Rose Amal, Da-Wei Wang. Tungsten Oxide/Carbide Surface Heterojunction Catalyst with High Hydrogen Evolution Activity. ACS Energy Lett. 5, 3560 (2020).
  8. Y. Zhao, X. Tan, W. Yang, C. Jia, X. Chen, W. Ren, S. C. Smith, C. Zhao. Surface Reconstruction of Ultrathin Palladium Nanosheets during Electrocatalytic CO2 Reduction. Angewandte Chemie International Edition 132, 21677 (2020).
  9. Y. Li, X. Tan, R. K. Hocking, X. Bo, H. Ren, B. Johannessen, S. C. Smith, C. Zhao. Implanting Ni-O-VOx sites into Cu-doped Ni for low-overpotential alkaline hydrogen evolution. Nature Communications 11, 2720 (2020).
  10. Q. Zhang, X. Tan, N. M Bedford, Z. Han, L. Thomsen, S. Smith, R. Amal, X. Lu. Direct insights into the role of epoxy groups on cobalt sites for acidic H2O2 production. Nature Communications 11, 4181 (2020).
  11. Y. Li, X. Tan, H. Tan, H. Ren, S. Chen, W. Yang, S. C. Smith, C. Zhao. Phosphine vapor-assisted construction of heterostructured Ni2P/NiTe2 catalysts for efficient hydrogen evolution. Energy Environ. Sci. 13, 1799-1807 (2020).
  12. D. König (invited review, special issue), Y. Yao, B. Puthen-Veettil, S. C. Smith, Hot Carrier Dynamics, Materials and Structures for Solar Cells: A Detailed Review (90 pages, 246 references), Sol. Stat. Technol., accepted manuscript, DOI: 10.1088/1361-6641/ab8171 (March 2020)
  13. Tahini, H. A.; Tan, X.; Smith, S. C. Facile CO Oxidation on Oxygen‐functionalized MXenes via the Mars-van Krevelen Mechanism. ChemCatChem 2020, 12 (4), 1007–1012.
  14. Zhu, Y.; Tahini, H. A.; Hu, Z.; Chen, Z.; Zhou, W.; Komarek, A. C.; Lin, Q.; Lin, H.; Chen, C.; Zhong, Y.; et al. Boosting Oxygen Evolution Reaction by Creating Both Metal Ion and Lattice-Oxygen Active Sites in a Complex Oxide. Adv. Mater. 2020, 32 (1), 1905025.
  15. Shang, J.; Tang, X.; Tan, X.; Du, A.; Liao, T.; Smith, S. C.; Gu, Y.; Li, C.; Kou, L. Stacking-Dependent Interlayer Magnetic Coupling in 2D CrI 3 /CrGeTe 3 Nanostructures for Spintronics. ACS Appl. Nano Mater. 2020, 3 (2), 1282–1288.2019
  16. König, D.; Wilck, N.; Hiller, D.; Berghoff, B.; Meledin, A.; Di Santo, G.; Petaccia, L.; Mayer, J.; Smith, S.; Knoch, J. Electronic Structure Shift of Deeply Nanoscale Silicon by Si O2 versus Si3 N4 Embedding as an Alternative to Impurity Doping. Phys. Rev. Appl. 2019, 12 (5), 054050.
  17. D. König, S. Smith, Analytic Description of Nanowires I: Regular Cross Sections for Zincblende- and Diamond-Lattices, Acta Cryst. B 75, 788 (2019).
  18. F.-J. Ma, Z. Hameiri, D. Bagnall, D. König, B. Puthen-Veettil, On cooling/heating mechanisms in a self-cooled light-emitting diode with type-II band offset, J. Appl. Phys. 125, 024503 (2019).
  19. Daiyan, R.; Lu, X.; Tan, X.; Zhu, X.; Chen, R.; Smith, S. C.; Amal, R. Antipoisoning Nickel–Carbon Electrocatalyst for Practical Electrochemical CO 2 Reduction to CO. ACS Appl. Energy Mater. 2019, 2 (11), 8002–8009.
  20. D. König (invited), Y. Yao, S. Smith, Bridge- and Double-Bonded O and NH on Fully OH- and NH2-Terminated Silicon Nanocrystals: Ground and Excited State Properties, Phys. Stat. Sol. B 256, 1800336 (2019).
  21. D. Hiller, P. M. Jordan, K. Ding, M. Pomaska, T. Mikolajick, Dirk König, Deactivation of Silicon Surface States by Al-induced Acceptor States from Al-O Monolayers in SiO2, J. Appl. Phys. 125, 015301 (2019).
  22. Dai, J.; Zhu, Y.; Yin, Y.; Tahini, H. A.; Guan, D.; Dong, F.; Lu, Q.; Smith, S. C.; Zhang, X.; Wang, H.; et al. Super‐Exchange Interaction Induced Overall Optimization in Ferromagnetic Perovskite Oxides Enables Ultrafast Water Oxidation. Small 2019, 15 (39), 1903120.
  23. Tahini, H. A.; Tan, X.; Smith, S. C. Computational Materials Science: Discovering and Accelerating Future Technologies. Adv. Theory Simulations 2019, 2 (3), 1900023.
  24. Jin, C.; Tang, X.; Tan, X.; Smith, S. C.; Dai, Y.; Kou, L. A Janus MoSSe Monolayer: A Superior and Strain-Sensitive Gas Sensing Material. J. Mater. Chem. A 2019, 7 (3), 1099–1106.
  25. Saputera, W. H.; Tahini, H. A.; Sabsabi, M.; Tan, T. H.; Bedford, N. M.; Lovell, E.; Cui, Y.; Hart, J. N.; Friedmann, D.; Smith, S. C.; et al. Light-Induced Synergistic Multidefect Sites on TiO2/SiO2 Composites for Catalytic Dehydrogenation. ACS Catal. 2019, 9 (3), 2674–2684.
  26. Wong, S.; Zhao, J.; Cao, C.; Wong, C. K.; Kuchel, R. P.; Luca, S. De; Hook, J. M.; Garvey, C. J.; Smith, S.; Ho, J.; et al. Just Add Sugar for Carbohydrate Induced Self-Assembly of Curcumin. Nat. Commun. 2019, 10 (1).
  27. Zhu, Y.; Tahini, H. A.; Hu, Z.; Dai, J.; Chen, Y.; Sun, H.; Zhou, W.; Liu, M.; Smith, S. C.; Wang, H.; et al. Unusual Synergistic Effect in Layered Ruddlesden-Popper Oxide Enables Ultrafast Hydrogen Evolution. Nat. Commun. 2019, 10 (1).2018
  28. Daiyan, R.; Tan, X.; Chen, R.; Saputera, W. H.; Tahini, H. A.; Lovell, E.; Ng, Y. H.; Smith, S. C.; Dai, L.; Lu, X.; et al. Electroreduction of CO2 to CO on a Mesoporous Carbon Catalyst with Progressively Removed Nitrogen Moieties. ACS Energy Lett. 2018, 3 (9), 2292–2298.
  29. König, D.; Hiller, D.; Smith, S. SiO2 Modulation Doping for Si : Acceptor Candidates. Phys. Rev. Appl. 2018, 10 (5).
  30. König, D.; Hiller, D.; Wilck, N.; Berghoff, B.; Müller, M.; Thakur, S.; Santo, G. Di; Petaccia, L.; Mayer, J.; Smith, S.; et al. Intrinsic Ultrasmall Nanoscale Silicon Turns N-/p-Type with SiO2/Si3N4-Coating. Beilstein J. Nanotechnol. 2018, 9, 2255–2264.
  31. D. Hiller, J. Göttlicher, R. Steininger, T. Huthwelker, J. Julin, F. Munnik, M. Wahl, W. Bock, B. Schoenaers, A. Stesmans, D. König, Structural Properties of Al–O Monolayers in SiO2  on Silicon and the Maximization of Their Negative Fixed Charge Density, ACS Appl. Mater. & Interfaces 10, 30495 (2018).
  32. D. König, D. Hiller, N. Wilck, B. Berghoff, M. Müller, S. Thakur, G. Di Santo, L. Petaccia, J. Mayer, S. Smith, J. Knoch, Intrinsic ultrasmall nanoscale silicon turns n-/p-type with SiO2/Si3N4-coating, Beilstein J. Nanotech. 9, 2255 (2018).
  33. D. Hiller, J. Lòpez-Vidrier, K. Nomoto, M. Wahl, W. Bock, T. Chlouba, F. Trojànek, S. Gutsch, M. Zacharias, D. König, P. Malý, M. Kopnarski, Absence of Free Carriers in Silicon Nanocrystals grown from Phosphorus- and Boron-Doped Silicon-Rich Oxide and Oxynitride, Beilstein J. Nanotech. 9, 1501 (2018).
  34. Li, Y.; Tan, X.; Chen, S.; Bo, X.; Ren, H.; Smith, S. C.; Zhao, C. Processable Surface Modification of Nickel-Heteroatom (N, S) Bridge Sites for Promoted Alkaline Hydrogen Evolution. Angew. Chemie 2018.
  35. Lian, B.; Luca, S. De; You, Y.; Alwarappan, S.; Yoshimura, M.; Sahajwalla, V.; Smith, S. C.; Leslie, G.; Joshi, R. K. Extraordinary Water Adsorption Characteristics of Graphene Oxide. Chem. Sci. 2018, 9 (22), 5106–5111.
  36. McVey, B. F. P.; König, D.; Cheng, X.; OMara, P. B.; Seal, P.; Tan, X.; Tahini, H. A.; Smith, S. C.; Gooding, J. J.; Tilley, R. D. Synthesis, Optical Properties and Theoretical Modelling of Discrete Emitting States in Doped Silicon Nanocrystals for Bioimaging. Nanoscale 2018, 10 (33), 15600–15607.
  37. Tahini, H. A.; Tan, X.; Smith, S. C. Fermi Level Determination for Charged Systems via Recursive Density of States Integration. J. Phys. Chem. Lett. 2018, 9 (14), 4014–4019.
  38. Wu, K.-H.; Huang, X.; Tahini, H.; Kappen, P.; Huang, R.; Tan, X.; Jang, L.-Y.; Ding, Y.; Smith, S. C.; Qi, W.; et al. Oxygen Electrocatalysis at MnIII–Ox–C Hybrid Heterojunction: An Electronic Synergy or Cooperative Catalysis? ACS Appl. Mater. Interfaces 2018, 11 (1), 706–713.2017
  39. Sergio De Luca, Fan Chen, Prasenjit Seal, Martina H Stenzel and Sean C Smith, “Binding and Release between Polymeric Carrier and Protein Drug: pH Mediated Interplay of Coulomb forces, Hydrogen Bonding, van der Waals Interactions and Entropy”, Biomacromolecules, (2017).
  40. D. Hiller, J. Lòpez-Vidrier, S. Gutsch, M. Zacharias, M.Wahl, W. Bock, A. Brodyanski, M. Kopnarski, K. Nomoto, J. Valenta, D. König, Boron-Incorporating Silicon Nanocrystals Embedded in SiO2: Absence of Free Carriers vs. B-Induced Defects, Sci. Rep. 7, 8337 (2017).
  41. Xin Tan, Hassan A Tahini and Sean C Smith, “Charge-modulated CO2 capture”, Current Opinion in Electrochemistry, (2017).
  42. Xunyu Lu, Xin Tan, Da-Wei Wang, Yun Hau Ng, Hassan A Tahini, Hao Tan, Wensheng Yan, Sean C Smith and Rose Amal, “Nitrogen Doped Carbon Nanosheets Coupled Nickel–Carbon Pyramid Arrays Toward Efficient Evolution of Hydrogen”, Advanced Sustainable Systems, 1, (2017).
  43. Changwon Park, Viktor Atalla, Sean C Smith and Mina Yoon, “Understanding the charge transfer at the interface of electron donors and acceptors: TTF-TCNQ as an example”, ACS Applied Materials & Interfaces, 9, 27266-27272 (2017).
  44. Xin Tan, Hassan A Tahini and Sean C Smith, “Borophene as a Promising Material for Charge-Modulated Switchable CO2 Capture”, ACS Appl. Mater. Interfaces, 9, 19825-19830 (2017).
  45. Wibawa H Saputera, Jason Scott, Hassan Tahini, Gary KC Low, Xin Tan, Sean Smith, Da-Wei Wang and Rose Amal, “Light, Catalyst, Activation: Boosting Catalytic Oxygen Activation Using a Light Pretreatment Approach”, ACS Catalysis, 7, 3644-3653 (2017).
  46. D. Hiller, J. Lòpez-Vidrier, S. Gutsch, M. Zacharias, K. Nomoto, D. König, Defect-Induced Luminescence Quenching vs. Charge Carrier Generation of Phosphorus Incorporated in Silicon Nanocrystals as Function of Size, Sci. Rep. 7, 863 (2017).
  47. B. Puthen-Veettil, D. König, S. Huang, R. Patterson, G. Conibeer, Morphology effects in the bandgap of silicon nanocrystals – numerically modelled by a full multi-grid method, J. Appl. Phys. 121, 054306 (2017).
  48. Dirk Konig, Daniel Hiller, Sebastian Gutsch, Margit Zacharias and Sean Smith, “Modulation Doping of Silicon using Aluminium-induced Acceptor States in Silicon Dioxide”, Sci Rep, 7: 46703 (2017).
  49. Xunyu Lu, Xin Tan, Da‐Wei Wang, Yun Hau Ng, Hassan A Tahini, Hao Tan, Wensheng Yan, Sean C Smith, Rose Amal, “Nitrogen Doped Carbon Nanosheets Coupled Nickel–Carbon Pyramid Arrays Toward Efficient Evolution of Hydrogen”, Advanced Sustainable Systems, (2017).
  50. Yuan Wang, Hamidreza Arandiyan, Hassan A Tahini, Jason Scott, Xin Tan, Hongxing Dai, Julian D Gale, Andrew L Rohl, Sean C Smith, Rose Amal, Nature Communications, 8: 15553 (2017).
  51. Hassan A Tahini, Xin Tan, Sean C Smith, “The origin of low workfunctions in OH terminated MXenes”, Nanoscale, 9, 7016-7020 (2017)
  52. Y. You, J. Deng, X. Tan, N. Gorjizadeh, M. Yoshimura, S.C. Smith, V. Sahajwalla and R. Joshi, “On the mechanism of gas adsorption for pristine, defective and functionalized graphene”, Phys. Chem. Chem. Phys., 19, 6051-6056 (2017).
  53. H.A. Tahini, X. Tan, W. Zhou, Z.H. Zhu, U. Schwingenschlögl, S.C. Smith “Sc and Nb Dopants in SrCoO3 Modulate Electronic and Vacancy Structures for Improved Water Splitting and SOFC Cathodes”, Energy Storage Materials, (2017).
  54. Hassan A. Tahini, Xin Tan, Udo Schwingenschlögl and Sean C. Smith, “In-operando self-healing of perovskite electrocatalysts: a case study of SrCoO3 for the oxygen evolution reaction”, Particle and Particle Systems Characterization,(2017).2016
  55. Xin Tan, Hassan A. Tahini and Sean C. Smith, “Conductive Boron Doped Graphene as an Ideal Material for Electrocatalytically Switchable and High-Capacity Hydrogen Storage” ACS Applied Materials & Interfaces, 8(48), 32815–32822 (2016).
  56. D. König, Number series of atoms, interatomic bonds and interface bonds defining zinc-blende nanocrystals as function of size, shape and surface orientation: Analytic tools to interpret solid state spectroscopy data, AIP Advances 6, 085306 (2016).
  57. Liangzhi Kou, Yandong Ma, Liujiang Zhou, Ziqi Sun, Yuantong Gu, Aijun Du, Sean Smith, Changfeng Chen, “High-Mobility Anisotropic Transport in Few-layer γ-B28 Films”, Nanoscale, 8, 20111-20117 (2016).
  58. Xin Tan, Hassan A Tahini, Sean C Smith, “p-Doped Graphene/Graphitic Carbon Nitride Hybrid Electrocatalysts: Unravelling Charge Transfer Mechanisms For Enhanced HER Performance”, ACS Catalysis, 6, 7071-7077 (2016).
  59. Hassan A Tahini, Xin Tan, Udo Schwingenschlögl and Sean C Smith, “Formation and Migration of Oxygen Vacancies in SrCoO3 and their effect on Oxygen Evolution Reactions”, ACS Catalysis, 6, 5565-5570 (2016).
  60. Hui Ling Tan, Hassan A Tahini, Xiaoming Wen, Roong Jien Wong, Xin Tan, Akihide Iwase, Akihiko Kudo, Rose Amal, Sean C Smith and Yun Hau Ng, “Interfacing BiVO4 with Reduced Graphene Oxide for Enhanced Photoactivity: A Tale of Facet Dependence of Electron Shuttling”, Small, 12, 5295-5302 (2016).
  61. Sergio De Luca, Prasenjit Seal, Defang Ouyang, Harendra S. Parekh, Sridhar Kumar Kannam and Sean C. Smith, “Dynamical Interactions of 5-Fluorouracil Drug with Dendritic Peptide Vectors: The Impact of Dendrimer Generation, Charge, Counter-Ions and Structured Water”, J. Phys. Chem. B, 120, 5732-5743 (2016).
  62. Y.Y. Ma, H. Zhang, Q. Sun and S.C. Smith, “New Insights on the Mechanism of Cyclization in Chromophore Maturation of Wild-Type Green Fluorescence Protein: A Computational Study”, J. Phys. Chem. B, 120, 5386-5394 (2016).
  63. H.A. Tahini, X. Tan, S.N. Lou, J.A. Scott, R. Amal, Y.H. Ng, S.C. Smith, “Mobile Polaronic States in α-MoO3: An ab-initio Investigation of the Role of Oxygen Vacancies and Alkali Ions”, ACS Applied Materials & Interfaces, 8, 10911-10917 (2016).
  64. X. Tan, H.A. Tahini, P. Seal, S.C. Smith, “A First Principle Framework for Total Charging Energies in Electrocatalytic Materials and Charge-Responsive Molecular Binding at Gas-Surface Interfaces”, ACS Applied Materials & Interfaces, 8, 10897–10903 (2016).
  65. A.Tseng, A. Pham, S.C. Smith and S. Li, “Tuning conductivity and magnetism in isopolar oxide superlattices via compressive and tensile strain: A case study of SrVO3/SrMnO3 and SrCrO3/SrMnO3 heterostructure”, Journal of Applied Physics, 119, 075301 (2016).
  66. X. Tan, L. Kou and S.C. Smith, “Hexagonal Boron Nitride and Graphene In-Plane Heterostructures: An Experimentally Feasible Approach to Charge-Induced Switchable CO2 Capture” (Invited manuscript for the thematic edition “Charge Transfer and Transport at the Nanoscale”) Chem. Phys., 478, 139-144 (2016).
  67. X. Tan, H.A. Tahini and S.C. Smith, “Materials Design for Electrocatalytic Carbon Capture” (invited perspective article for special edition on Materials Genome), APL Mater., 4, 053202  (2016).
  68. H. A. Tahini, F. Cossu, N. Singh, S.C. Smith and U. Schwingenschlögl, “Electronic phase transitions under hydrostatic pressure in LaMnO3 (111) bilayers sandwiched between LaAlO3”, Phys. Rev. B, 93, 035117 (2016).
  69. Xin Tan, Liangzhi Kou, Hassan A Tahini, Sean C Smith, “Charge-modulated permeability and selectivity in graphdiyne for hydrogen purification”, Molecular Simulation, 42, 573-579 (Ian Snook memorial edition ), (2016).2015
  70. Liangzhi Kou, Xin Tan, Yandong Ma, Hassan Tahini, Liujiang Zhou, Ziqi Sun, Du Aijun, Changfeng Chen, Sean C Smith, “Tetragonal bismuth bilayer: a stable and robust quantum spin hall insulator”, 2D Materials, 2, 045010 (2015).
  71. Xin Tan, Liangzhi Kou, Hassan A Tahini and Sean C Smith, “Conductive Graphitic Carbon Nitride as an Ideal Material for Electrocatalytically Switchable CO2 Capture”, Scientific Reports (Nature), 5, 17636 (2015).
  72. Liujiang Zhou, Liangzhi Kou, Yan Sun, Claudia Felser, F.M. Hu, Guangcun Shan, Sean C. Smith, Binghai Yan and Thomas Frauenheim “New Family of Quantum Spin Hall Insulators in Transition-Metal Halide with Large Nontrivial Band Gaps”, Nano Lett, 15, 7867-7872 (2015).
  73. Yandong Ma, Liangzhi Kou, Ying Dai, Sean C. Smith and Thomas Heine, “Quantum spin Hall effect and topological phase transition in two-dimensional square transition-metal dichalcogenides”, Phys. Rev. B, 92, 085427 (2015).
  74. Anh Pham, Carmen J Gil, Sean C Smith and Sean Li, “Orbital engineering of two-dimensional materials with hydrogenation: A realization of giant gap and strongly correlated topological insulators” Phys Rev B, 92, 035427 (2015).
  75. Xin Tan, Liangzhi Kou, Hassan A. Tahini, Sean C. Smith, “Charge Modulation in Graphitic Carbon Nitride: An Electrocatalytically Switchable Approach to High-Capacity Hydrogen Storage”, ChemSusChem, 8, 3626-3631 (2015).
  76. Nuradhika Herath, Sanjib Das, Jong K. Keum, Jiahua Zhu, Rajeev Kumar, Ilia N. Ivanov, Bobby G. Sumpter, James F. Browning, Kai Xiao, Gong Gu, Pooran Joshi, Sean Smith and Valeria Lauter, “Peculiarity of Two Thermodynamically-Stable Morphologies and Their Impact on the Efficiency of Solution-Processed Small Molecule Bulk Heterojunction Photovoltaic Devices”, Scientific Reports (Nature), 5, 13407 (2015).
  77. Jiahua Zhu, Youngkyu Han, Rajeev Kumar, Youjun He, Kunlun Hong, Bobby G. Sumpter, Sean C. Smith, Ilia N. Ivanov and Changwoo Do, “Controlling Molecular Ordering in Solution State Conjugated Polymers”, Nanoscale,7, 15134-15141 (2015).
  78. Wei Zhou, Mingwen Zhao, Fengli Liang, Sean C. Smith, Zhonghua Zhu, “High activity and durability of novel perovskite electrocatalysts for water oxidation”, Materials Horizons, 2, 495-501 (2015).
  79. Xin Tan, Liangzhi Kou and Sean C. Smith, “Layered Graphene─Hexagonal Boron Nitride Nanocomposites: An Experimentally Feasible Approach to Charge─Induced Switchable CO2 Capture”, ChemSusChem, 8, 2987-2993 (2015).
  80. L.Z. Kou, Y. Ma, B. Yan, X Tan, C. Chen, S.C. Smith, “Encapsulated silicene: A robust large-gap topological insulator”, ACS Applied Mat. & Interf., 7, 19226-19233 (2015).
  81. Liangzhi Kou, Yandong Ma, Sean Smith and Changfeng Chen, “Anisotropic Ripple Deformation in Phosphorene”, J. Phys. Chem. Lett., 6, 1509-1513 (2015).
  82. Yingying Ma, Qiao Sun, Zhen Li, Jian-Guo Yu and Sean C. Smith, “The Mechanism of Dehydration in Chromophore Maturation of Wild-type Green Fluorescent Protein: A Theoretical Study”, Chem. Phys. Lett., 631-632, 42-46 (2015).
  83. Yan Jiao, Aijun Du, Sean C Smith, Zhonghua Zhu and Shi Zhang Qiao, “H2 purification by functionalized graphdiyne – role of nitrogen doping”, J. Mater. Chem. A, 3, 6767-6771 (2015).
  84. Liangzhi Kou, Yandong Ma, Xin Tan, Thomas Frauenheim, Aijun Du, and Sean Smith, “Structural and Electronic properties of Layered Arsenic and Antimony Arsenide”, J. Phys. Chem. C, 119, 6918-6922 (2015).
  85. D. König, Y. Yao, Practical Concept of an All-Optical Hot Carrier Solar Cell, Jap. J. Appl. Phys. 54, 08KA03 (2015).
  86. D. König, S. Gutsch, H. Gnaser, M. Wahl, M. Kopnarski, J. Göttlicher, R. Steininger, M. Zacharias, D. Hiller, Location and Electronic Nature of Phosphorus in the Si Nanocrystal – SiO2 System, Sci. Rep. 5, 09702 (2015).
  87. D. König (invited), The Introduction of Majority Carriers into Group IV Nanodots, Chapter 7 (pp. 203 – 254) in J. Valenta and S. Mirabella (Eds.), Nanotechnology and Photovoltaic Devices: Light Energy Harvesting with Group-IV Nanostructures, Pan Stanford Press, Singapore, May 2015.2014
  88. C. Park, G.A. Rojas, S. Jeon, S.J. Kelly, S.C. Smith, B.G. Sumpter, M. Yoon and P. Maksymovych, “Weak competing interactions control assembly of strongly bonded TCNQ ionic acceptor molecules on silver surfaces”, Phys. Rev. B, 90, 125432 (2014).
  89. B. Huang, H.X. Deng, H. Lee, M. Yoon, B.G. Sumpter, F. Liu, S.C. Smith, S.H. Wei, “Exceptional Optoelectronic Properties of Hydrogenated Bilayer Silicene”, Phys. Rev. X, 4, 021029 (2014).
  90. J. Zhou, J. Huang, B.G. Sumpter, P.R.C. Kent, Y. Xie, H. Terrones and S.C. Smith, “Theoretical Predictions of Freestanding Honeycomb Sheets of Cadmium Chalcogenides”, J. Phys. Chem. C, 118, issue 29, 16236-16245 (2014, featured on front cover).
  91. Y. Jiao, Y. Zheng, S.C. Smith, A. Du and Z. Zhu, “Electrocatalytically Switchable CO2 Capture: First Principle Computational Exploration of Carbon Nanotubes with Pyridinic Nitrogen”, ChemSusChem 7(2), 435-441 (2014, featured on front cover).
  92. M. Shao, J. Keum, J. Chen, Y. He, W. Chen, J.F. Browning, J. Jakowski, B.G. Sumpter, I.N. Ivanov, Y.-Z. Ma, C.M. Rouleau, S.C. Smith, D.B. Geohegan, K. Hong, K. Xiao, “The isotopic effects of deuteration on optoelectronic properties of conducting polymers”, Nature Communications, 5,(2014).
  93. L.B. Sheridan, D.K. Hensley, N.V. Lavrik, S.C. Smith, V. Schwartz, C. Liang, Z. Wu, H.M. Meyer III, A.J. Rondinone, “Growth and Electrochemical Characterization of Carbon Nanospike Thin Film Electrodes”, J. Electrochem. Soc., 161, H558-H563 (2014).

    2013
  94. J. Zhou, J. Huang, B.G. Sumpter, P.R.C. Kent, H. Terrones, S.C. Smith, “Correction to: Structures, Energetics, and Electronic Properties of Layered Materials and Nanotubes of Cadmium Chalcogenides”, J. Phys. Chem. C, 117, 26858-26858 (2013).
  95. Y. He, M. Shao, K. Xiao, S.C. Smith, K. Hong, “High-performance polymer photovoltaics based on rationally designed fullerene acceptors”, Solar Energy Materials and Solar Cells, 118, 171-178 (2013).
  96. J. Zhou, J. Huang, B.G. Sumpter, P.R.C. Kent, H. Terrones, S.C. Smith, “Structures, Energetics, and Electronic Properties of Layered Materials and Nanotubes of Cadmium Chalcogenides”, J. Phys. Chem. C, 117, 25817-25825 (2013).
  97. K.H. Lin, C. Sun, S.P. Ju and S.C. Smith, “Density functional theory study on adsorption of Pt nanoparticle on graphene”, Int. J. Hydrogen Energy, 38, 6283-6287 (2013).
  98. B. Wu, Y. Liu, X. Li, E. Mamontov, A.I. Kolesnikov, S.O. Diallo, C. Do, L. Porcar, K. Hong, S.C. Smith, L. Liu, G.S. Smith, T. Egami and W.-R. Chen, “Charge-dependent dynamics of a polyelectrolyte dendrimer and its correlation with invasive water”, J. Amer. Chem. Soc., 135, 5111-5117 (2013).
  99. K. Xiao, W. Deng, J. Keum, M. Yoon, I.V. Vlassiouk, K.W. Clark, A.-P. Li, I.I. Kravchenko, G. Gu, E.A. Payzant, B.G. Sumpter, S.C. Smith, J.F. Browning, D.B. Geohegan, “Surface-induced orientation control of CuPc molecules for the epitaxial growth of highly ordered organic crystals on graphene”, J. Amer. Chem. Soc., 135, 3680-3687 (2013).
  100. T. Liao, C. Sun, Z. Sun, A. Du, S.C. Smith, “Chemically modified ribbon edge stimulated H2 dissociation: a first-principles computational study”, Phys. Chem. Chem. Phys., 15, 8054-8057 (2013).

    2012
  101. Q. Sun, Z. Li, Z. Lan, C. Pfisterer, M. Doerr, S. Fischer, S.C. Smith and W. Thiel, “Isomerization mechanism of the HcRed fluorescent protein chromophore”, Phys. Chem. Chem. Phys., 14, 11413-11424 (2012).
  102. Q. Sun, Z. Li, M. Wang, A.J. Du, S.C. Smith, “Methane activation on Fe-4 cluster: A density functional theory study”, Chem. Phys. Lett., 550, 41-46 (2012).
  103. B. Wu, W.R. Chen, T. Egami, X. Li, Y. Liu, Y.M. Wang, C. Do, L. Porcar, K.L. Hong, L. Liu, G.S. Smith, S.C. Smith, “Molecular dynamics and neutron scattering study of the dependence of polyelectrolyte dendrimer conformation on counterion behavior”, J. Chem. Phys., 137, 064902 (2012).
  104. B. Wu, B. Kerkeni, T. Egami, C. Do, Y. Liu, Y.M. Wang, L. Porcar, K.L. Hong, S.C. Smith, L. Liu, G.S. Smith, W.R. Chen, “Structured water in polyelectrolyte dendrimers: Understanding small angle neutron scattering results through atomistic simulation”, J. Chem. Phys., 136, 144901 (2012).
  105. H. Zhang, D. Ouyang, V. Murthy, Y. Wong, Z. Xu, S.C. Smith, “Hydrotalcite Intercalated siRNA: Computational Characterization of the Interlayer Environment”, Pharmaceutics, 4, 296-313 (2012).
  106. Z. Li , A. Du ,  Q. Sun ,  M. Aljada ,  L.N. Cheng ,  M.J. Riley ,  Z.H. Zhu ,  Z.X. Cheng ,  X.L. Wang ,  J. Hall ,  E. Krausz ,  S.Z. Qiao ,  S.C. Smith and G.Q. Lu “Cobalt-doped cadmium selenide colloidal nanowires”, Chem. Commun., 47, 11894-11896 (2011).
  107. T. Liao, C.H. Sun, D. Hulicova-Jurcakova and S.C. Smith, “How to Achieve Maximum Charge Carrier Loading on Heteroatom-Substituted Graphene Nanoribbon Edges: Density Functional Theory Study”, J. Mat. Chem., 22, 13751-13755 (2012).
  108. H. Zhang, Q. Sun, Z. Li, S. Nanbu and S.C. Smith, “First Principle Study of Proton Transfer in the Green Fluorescent Protein (GFP): Ab Initio PES in a Cluster Model”, Comp. Theor. Chem., 990, 185-193 (2012).
  109. A. Du, S. Sanvito and S.C. Smith, “First-principles prediction of metal-free magnetism and intrinsic half-metallicity in graphitic carbon nitride”, Phys. Rev. Lett. 108, 197207 (2012).
  110. T. Liao, C.H. Sun, A. Du, D. Hulicova-Jurcakova and S.C. Smith, “Charge Carrier Exchange at Chemically Modified Graphene Edges: a Density Functional Theory Study”, J. Mater. Chem. (2012).
  111. A. Du, S. Sanvito, Z. Li, D.W. Wang, Y. Jiao, T. Liao, Q. Sun, Y.H. Ng, Z.H. Zhu, R. Amal, S.C. Smith, “Hybrid Graphene and Graphitic Carbon Nitride Nanocomposite: Gap Opening, Electron-hole Puddle, Interfacial Charge Transfer and Enhanced Visible Light Response”, J. Amer. Chem. Soc., 134, 4393-4397 (2012).
  112. M. Hankel, Y. Jiao, A.J. Du, S.K. Gray and S.C. Smith, “Asymmetrically Decorated, Doped Porous Graphene as an Effective Membrane for Hydrogen Isotope Separation,” J. Phys. Chem. C 116, 6672-6676 (2012).
  113. Z. Li, P.W. Yi, Q. Sun, H. Lei, H.L. Zhao, Z.H. Zhu, S.C. Smith, M.B. Lan and G.Q. Lu, “Ultrasmall Water-soluble and Biocompatible Magnetic Iron Oxide Nanoparticles as Positive and Negative Dual Contrast Agents,” Adv. Funct. Mat. 22, 2387-2393 (2012).
  114. C.H. Sun and S.C. Smith, “Strong Interaction between Gold and Anatase TiO2(001) Predicted by First Principle Studies,” J. Phys. Chem. C, 116 (5), 3524-3531(2012).
  115. C.H. Sun, T. Liao, G.Q. Lu and S.C. Smith, “The Role of Atomic Vacancy on Water Dissociation over Titanium Dioxide Nanosheet: A DFT Study,” J. Phys. Chem. C 116 (3) 2477-2482 (2012).
  116. Q. Sun, Z. Li, A.J. Du, J.L. Chen, Z.H. Zhu and S.C. Smith, “Theoretical Study of Two States Reactivity of Methane Activation on Iron Atom and Iron Dimer,” Fuel, 96, 291-297 (2012).
  117. Y.Y. Ma, Q. Sun, Z. Li, J.G. Yu and S.C. Smith, “Theoretical Studies of Chromophore Maturation in the Wild-Type GFP: An ONIOM(DFT:MM) Investigation on the Mechanism of Cyclization,” J. Phys. Chem. B 116(4), 1426 – 1436 (2012).