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Du, A. J., Smith, S. C., Yao, X. D. and Lu, G. Q. (2006) Ab initio studies of hydrogen desorption from low index magnesium hydride surface. Surface Science, 600 9: 1854-1859. doi:10.1016/j.susc.2006.02.019 320   31 Cited 35 times in Scopus35 0
Du, A. J, Trioni, M. I., Brivio, G. P. and Bonini, N. (2003) Adatom CCV Auger rates via the local density of states. Surface Science, 545 1-2: L753-L760. doi:10.1016/j.susc.2003.08.035 66   3 Cited 3 times in Scopus3 0
Wanno, B., Du, A., Ruangpornvisuti, V. and Smith, S. (2007) Addition of Diazomethane to Armchair Single-walled Carbon Nanotubes and Reaction Sequences: A Computational Study. Chemical Physics Letters, 436 1-3: 218-223. doi:10.1016/j.cplett.2007.01.048 96   13 Cited 13 times in Scopus13 0
Jiao, Yan, Du, Aijun, Zhu, Zhonghua, Rudolph, Victor and Smith, Sean C. (2010) A density functional theory study of CO2 and N-2 adsorption on aluminium nitride single walled nanotubes. Journal of Materials Chemistry, 20 46: 10426-10430. doi:10.1039/c0jm01416h 69   18 Cited 22 times in Scopus22 0
Jiao, Yan, Du, Aijun, Zhu, Zhonghua, Rudolph, Victor, Lu, Gao Qing (Max) and Smith, Sean C. (2011). A density functional theory study on CO2 capture and activation by graphene-like boron nitride with boron vacancy. In: Can Li and Hong He, The 6th International Conference on Environmental Catalysis (6th ICEC). 6th International Conference on Environmental Catalysis (ICEC6 2010), Beijing, China, (271-275). 12-15 September 2010. doi:10.1016/j.cattod.2011.02.043 193 1 9 Cited 9 times in Scopus9 0
Sun, Chenghua, Du, Aijun, Yao, Xiangdong and Smith, Sean C. (2011) Adsorption and dissociation of ammonia borane outside and inside single-walled carbon nanotubes: A density functional theory study. Journal of Physical Chemistry C, 115 25: 12580-12585. doi:10.1021/jp2036026 72   3 Cited 3 times in Scopus3 0
Jiao, Yan, Du, Aijun, Zhu, Zhonghua, Rudolph, Victor and Smith, Sean C. (2010) Adsorption of carbon dioxide and nitrogen on single-layer aluminum nitride nanostructures studied by density functional theory. The Journal of Physical Chemistry C: Nanomaterials, Interfaces and Hard Matter, 114 17: 7846-7849. doi:10.1021/jp911419k 139   16 Cited 16 times in Scopus16 0
Hankel, Marlies, Jiao, Yan, Du, Aijun, Gray, Stephen K. and Smith, Sean C. (2012) Asymmetrically decorated, doped porous graphene as an effective membrane for hydrogen isotope separation. Journal of Physical Chemistry C, 116 11: 6672-6676. doi:10.1021/jp211930a 77   29 Cited 30 times in Scopus30 9
Du, A, Smith, S C, Yao, X, He, and Lu, G (2006) Atomic Hydrogen Diffusion in Novel Magnesium Nanostructures:The Impact of Incorporated Subsurface Carbon Atoms. Journal of Physics: Conference Series, 29 1: 167-172. doi:10.1088/1742-6596/29/1/032 74   Cited 7 times in Scopus7 0
Wang, Da-Wei, Du, Aijun, Taran, Elena, Lu, Gao Qing (Max) and Gentle, Ian R. (2012) A water-dielectric capacitor using hydrated graphene oxide film. Journal of Materials Chemistry, 22 39: 21085-21091. doi:10.1039/c2jm34476a 100   8 Cited 9 times in Scopus9 0
Yao, X., Wu, C. Z., Du, A. J., He, Y., Smith, Sean C., Cheng, Hui-Ming and Lu, G. Q. (2006). Carbon nanotubes enhanced hydrogen ab/desorption in magnesium-based nanocomposites. In: C. Jagadish and G.Q. Max Lu, 2006 International Conference on Nanoscience and Nanotechnology. International Conference on Nanoscience and Nanotechnology (ICONN 2006), Brisbane, Australia, (206-209). 3-7 Jul 2006. doi:10.1109/ICONN.2006.340587 66   0 Cited 0 times in Scopus0 0
Du, A. J., Smith, S. C., Yao, X. D. and Lu, G. Q. (2006) Catalytic effects of subsurface carbon in the chemisorption of hydrogen on a Mg(0001) surface: an ab-initio study. Journal of Physical Chemistry B, 110 4: 1814-1819. doi:10.1021/jp055972d 91   24 Cited 25 times in Scopus25 0
Du, A., Chen, Y., Zhu, Z., Lu, G. and Smith, S. C. (2009) C-BN single-walled nanotubes from hybrid connection of BN/C nanoribbons: Prediction by ab initio density functional calculations. Journal of the American Chemical Society, 131 5: 1682-1683. doi:10.1021/ja809053x 108   57 Cited 55 times in Scopus55 0
Liao, Ting, Sun, Chenghua, Du, Aijun, Sun, Ziqi, Hulicova-Jurcakova, Denisa and Smith, Sean (2012) Charge carrier exchange at chemically modified graphene edges: A density functional theory study. Journal of Materials Chemistry, 22 17: 8321-8326. doi:10.1039/c2jm30387f 35   4 Cited 4 times in Scopus4 0
Liao, Ting, Sun, Chenghua, Sun, Ziqi, Du, Aijun and Smith, Sean (2013) Chemically modified ribbon edge stimulated H-2 dissociation: a first-principles computational study. Physical Chemistry Chemical Physics, 15 21: 8054-8057. doi:10.1039/c3cp50654a 35   5 Cited 5 times in Scopus5 0
Sun, Qiao, Wang, Meng, Li, Zhen, Ma, Yingying and Du, Aijun (2013) CO2 capture and gas separation on boron carbon nanotubes. Chemical Physics Letters, 575 59-66. doi:10.1016/j.cplett.2013.04.063 41   4 Cited 7 times in Scopus7 0
Li, Zhen, Du, Ai Jun, Sun, Qiao, Aljada, Muhsen, Cheng, Li Na, Riley, Mark J., Zhu, Zhong Hua, Cheng, Zhen Xiang, Wang, Xiao Lin, Hall, Jeremy, Krausz, Elmars, Qiao, Shi Zhang, Smith, Sean C. and Lu, Gao Qing (Max) (2011) Cobalt-doped cadmium selenide colloidal nanowires. Chemical Communications, 47 43: 11894-11896. doi:10.1039/c1cc13467a 106   11 Cited 11 times in Scopus11 0
Yun, Jung-Ho, Wong, Roong Jien, Ng, Yun Hau, Du, Aijun and Amal, Rose (2012) Combined electrophoretic deposition-anodization method to fabricate reduced graphene oxide-TiO2 nanotube films. RSC Advances, 2 21: 8164-8171. doi:10.1039/c2ra20827j 80 2 15 Cited 17 times in Scopus17 0
Sun, Cheng-Hua, Yao, Xiang-Dong, Du, Ai-Jun, Li, Li, Smith, Sean and Lu, Gao-Qing (2008) Computational study of methyl derivatives of ammonia borane for hydrogen storage. Physical Chemistry Chemical Physics, 10 40: 6104-6106. doi:10.1039/b807776b 115   9 Cited 9 times in Scopus9 0
Huang, Z, Pan, ZY, Wang, YX and Du, AJ (2002) Deposition of hydrocarbon molecules on diamond (001) surfaces: atomic scale modeling. Surface & Coatings Technology, 158-159 94-98. doi:10.1016/S0257-8972(02)00226-8 90   12 0
Du, A., Chen, Y., Zhu, Z., Amal, R., Lu, G. and Smith, S. (2009) Dots versus Antidots: Computational Exploration of Structure, Magnetism, and Half-Metallicity in Boron-Nitride Nanostructures. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 131 47: 17354-17359. doi:10.1021/ja9071942 107   58 Cited 58 times in Scopus58 0
Yan, Jiao, Du, Aijun and Smith, Sean C. (2013). Electrocatalytically switchable CO2 capture: First principle computational exploration of CNT membranes with pyridinic nitrogen. In: Abstracts - 245th National Meeting of the American ChemicalSociety (ACS). 245th National Meeting of the American ChemicalSociety (ACS), New Orleans, LA United States, (). 7 - 11 April 2013. 74   0
Du, Aijun and Smith, Sean C. (2011) Electronic functionality in graphene-based nanoarchitectures: discovery and design via first-principles modeling. Journal of Physical Chemistry Letters, 2 2: 73-80. doi:10.1021/jz101347a 57   34 Cited 34 times in Scopus34 0
Huang, Z, Pan, ZY, Zhu, WJ, Wang, YX and Du, AJ (2001) Energy dependence of methyl-radical adsorption on diamond (001)-(2 x 1) surface. Surface & Coatings Technology, 141 2-3: 246-251. doi:10.1016/S0257-8972(01)01262-2 59   3 Cited 3 times in Scopus3 0
Du, AJ, Pan, ZY, Ho, YK, Wang, YX and Xu, Y (2001) Energy window effect in chemisorption of C-36 on diamond (001)-(2 x 1) surface. Nuclear Instruments & Methods In Physics Research Section B-beam Interactions With Materials And Atoms, 180 1-4: 153-158. doi:10.1016/S0168-583X(01)00410-4 89   4 Cited 3 times in Scopus3 0
Ge, Lei, Du, Aijun, Hou, Meng, Rudolph, Victor and Zhu, Zhonghua (2012) Enhanced hydrogen separation by vertically-aligned carbon nanotube membranes with zeolite imidazolate frameworks as a selective layer. Rsc Advances, 2 31: 11793-11800. doi:10.1039/c2ra21460a 40   7 Cited 7 times in Scopus7 0
Li, Zhen, Du, Ai Jun, Sun, Qiao, Aljada, Muhsen, Zhu, Zhong Hua and Lu, Gao Qing (Max) (2012) Field-effect transistors fabricated from diluted magnetic semiconductor colloidal nanowires. Nanoscale, 4 4: 1263-1266. doi:10.1039/c2nr11627h 94   8 Cited 9 times in Scopus9 0
Du, Aijun, Sanvito, Stefano and Smith, Sean C. (2012) First-principles prediction of metal-free magnetism and intrinsic half-metallicity in graphitic carbon nitride. Physical Review Letters, 108 19: . doi:10.1103/PhysRevLett.108.197207 99 31 47 Cited 47 times in Scopus47 1
Du, A.J., Smith, S.C. and Lu, G.Q. (2007) First-principle Studies of Electronic Structure and C-doping Effect in Boron Nitride Nanoribbon. Chemical Physics Letters, 447 4-6: 181-186. doi:10.1016/j.cplett.2007.09.038 132   85 Cited 90 times in Scopus90 0
Du, A.J., Smith, S.C. and Lu, G.Q. (2007) First-principle Studies of the Formation and Diffusion of Hydrogen Vacancies in Magnesium Hydride. Journal of Physical Chemistry C, 111 23: 8360-8365. doi:10.1021/jp072191z 135   39 Cited 40 times in Scopus40 0
Du, A. J., Zhu, Z. H., Chen, Y., Lu, G. Q. and Smith, S. C. (2009) First principle studies of zigzag AlN nanoribbon. Chemical Physics Letters, 469 1-3: 183-185. doi:10.1016/j.cplett.2008.12.080 172   48 Cited 50 times in Scopus50 0
Du, A. J., Smith, S. C., Yao, X. D. and Lu, G. Q. (2006) First-principle study of adsorption of hydrogen on Ti-doped Mg(0001) surface. Journal of Physical Chemistry B, 110 43: 21747-21750. doi:10.1021/jp063286o 94   29 Cited 29 times in Scopus29 0
Du, AJ, Smith, SC, Yao, XD, Sun, CH, Li, L and Lu, GQ (2009) First Principle Study of Hydrogenation of MgB2: An Important Step Toward Reversible Hydrogen Storage in the Coupled LiBH4/MgH2 System. Journal of Nanoscience and Nanotechnology, 9 7: 4388-4391. doi:10.1166/jnn.2009.M65 160   5 Cited 5 times in Scopus5 0
Sun, Chenghua, Du, Aijun, Liu, Gang, Qiao, Shizhang, Lu, Gaoqing and Smith, Sean C. (2010) Formation energies of low-indexed surfaces of tin dioxide terminated by nonmetals. Solid State Communications, 150 19-20: 957-960. doi:10.1016/j.ssc.2010.02.021 116 1 3 Cited 4 times in Scopus4 0
Du, A.J., Smith, S.C. and Lu, G.Q. (2007) Formation of Single-Walled Carbon Nanotube Via the Interaction of Graphene Nanoribbons: Ab Initio Density Functional Calculations. Nano Letters, 7 11: 3349-3354. doi:10.1021/nl071613d 99   17 Cited 17 times in Scopus17 0
Du, A. J., Smith, S. C. and Lu, G. Q. (2008). Formation of single walled carbon nanotube via the interaction of graphene nanoribbons: Molecular dynamics simulation. In: Nanotechnology 2008 : materials, fabrication, particles, and characterization : technical proceedings of the 2008 NSTI Nanotechnology Conference and Trade Show. Nanotechnology Conference and Trade Show (Nanotech 2008), Boston, MA, United States, (119-121). 1-5 June 2008. 83   0 Cited 0 times in Scopus0
Jiao, Yan, Du, Aijun, Hankel, Marlies, Zhu, Zhonghua, Rudolph, Victor and Smith, Sean C. (2011) Graphdiyne: a versatile nanomaterial for electronics and hydrogen purification. Chemical Communications, 47 43: 11843-11845. doi:10.1039/c1cc15129k 89   51 Cited 52 times in Scopus52 3
Du, AJ, Pan, ZY, Huang, Z, Li, ZJ, Wei, Q and Zhang, ZX (2002) Growth of C-36-films on diamond surface through molecular dynamics simulation. International Journal of Modern Physics B, 16 26: 3971-3978. doi:10.1142/S021797920201467X 58   4 Cited 3 times in Scopus3 0
Du, A. J., Zhu, Z. H., Sun, C. H., Chen, Y., Lu, G. Q. and Smith, S. C. (2009) Half metallicity in a zigzag double-walled nanotube nanodot: An ab initio prediction. Chemical Physics Letters, 468 4-6: 257-259. doi:10.1016/j.cplett.2008.12.043 94   4 Cited 4 times in Scopus4 0
Du, A. J., Chen, Y., Lu, G. Q. and Smith, Sean C. (2008) Half metallicty in finite-length zigzag single walled carbon nanotube: A first-principle prediction. Applied Physics Letters, 93 7: Article Number: 073101. doi:10.1063/1.2970055 87   19 Cited 22 times in Scopus22 0
Liao, Ting, Sun, Chenghua, Sun, Ziqi, Du, Aijun, Hulicova-Jurcakova, Denisa and Smith, Sean C. (2012) How to achieve maximum charge carrier loading on heteroatom-substituted graphene nanoribbon edges: Density functional theory study. Journal of Materials Chemistry, 22 27: 13751-13755. doi:10.1039/c2jm31445b 32   6 Cited 6 times in Scopus6 0
Du, Aijun, Sanvito, Stefano, Li, Zhen, Wang, Dawei, Jiao, Yan, Liao, Ting, Sun, Qiao, Ng, Yun Hau, Zhu, Zhonghua, Amal, Rose and Smith, Sean C. (2012) Hybrid graphene and graphitic carbon nitride nanocomposite: Gap opening, electron-hole puddle, interfacial charge transfer, and enhanced visible light response. Journal of the American Chemical Society, 134 9: 4393-4397. doi:10.1021/ja211637p 104   83 Cited 85 times in Scopus85 9
Du, Aijun, Ng, Yun Hau, Bell, Nicholas J., Zhu, Zhonghua, Amal, Rose and Smith, Sean C. (2011) Hybrid graphene/titania nanocomposite: Interface charge transfer, hole doping, and sensitization for visible light response. Journal of Physical Chemistry Letters, 2 8: 894-899. doi:10.1021/jz2002698 61   76 Cited 75 times in Scopus75 0
Du, A.J., Smith, S.C., Yao, X.D. and Lu, G.Q. (2007) Hydrogen Spillover Mechanism on a Pd-doped Mg Surface as Revealed by ab Initio Density Functional Calculation. Journal of The American Chemical Society, 129 33: 10201-10204. doi:10.1021/ja0722776 148   64 Cited 65 times in Scopus65 0
Wang, YX, Pan, ZY, Wei, Q, Du, AJ, Huang, Z, Xu, Y and Ho, YK (2002) Impact energy dependence of Al-13 cluster deposition on Ni(001) surface. Surface Science, 512 1-2: 128-134. doi:10.1016/S0039-6028(02)01691-6 71   1 0
Du, AJ, Pan, ZY, Ho, YK, Huang, Z, Zhang, ZX and Wang, YX (2001) Impact induced chemisorption of C-20 isomers on diamond (001)-(2 x 1) surface. Chemical Physics Letters, 344 3-4: 270-276. doi:10.1016/S0009-2614(01)00800-4 43   10 0
Wang, Weihua, Li, Zhen, Sun, Qiao, Du, Aijun, Li, Yunling, Wang, Jing, Bi, Siwei and Li, Ping (2012) Insights into the nature of the coupling interactions between uracil corrosion inhibitors and copper: A DFT and molecular dynamics study. Corrosion Science, 61 101-110. doi:10.1016/j.corsci.2012.04.025 35   6 Cited 7 times in Scopus7 0
Sun, Chenghua, Selloni, Annabella, Du, Aijun and Smith, Sean C. (2011) Interaction of water with the fluorine-covered anatase TiO2 (001) surface. Journal of Physical Chemistry C, 115 34: 17092-17096. doi:10.1021/jp204900g 85   8 Cited 9 times in Scopus9 0
Li, Li, Yao, Xiangdong, Sun, Chenghua, Du, Aijun, Cheng, Lina, Zhu, Zhonghua, Yu, Chengzhong, Zou, Jin, Smith, Sean C., Wang, Ping, Cheng, Hui-Ming, Frost, Ray L. and Lu, Gao Qing (Max) (2009) Lithium-catalyzed dehydrogenation of ammonia borane within mesoporous carbon framework for chemical hydrogen storage. Advanced Functional Materials, 19 2: 265-271. doi:10.1002/adfm.200801111 148   81 Cited 84 times in Scopus84 0
Du, AJ, Pan, ZY, Ho, YK, Huang, Z and Zhang, ZX (2002) Memory effect in the deposition of C20 fullerenes on a diamond surface. Physical Review B, 66 3: 035405-1-035405-6. doi:10.1103/PhysRevB.66.035405 154   20 0

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