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Zhang, Hong and Smith, Sean C. (2003) A comparative study of iterative Chebyshev and Lanczos implementations of the boundary inhomogeneity method for quantum scattering. Journal of Theoretical and Computational Chemistry, 2 4: 563-571. doi:10.1142/S021963360300077X 127   11 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 70   20 Cited 23 times in Scopus23 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.2011.02.043 197 1 11 Cited 11 times in Scopus11 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 142   17 Cited 18 times in Scopus18 0
Sun, Chenghua, Wang, Yong, Zou, Jin and Smith, Sean C. (2011) A formation mechanism of oxygen vacancies in a MnO2 monolayer: a DFT+U study. Physical Chemistry Chemical Physics, 13 23: 11325-11328. doi:10.1039/c1cp20634f 83   9 Cited 10 times in Scopus10 0
Rasmussen, Anthony J. and Smith, Sean C. (2004) A Lanczos-powered implementation of the Faber polynomial quantum time propagator for reaction probabilities. Chemical Physics Letters, 387 4-6: 277-282. doi:10.1016/j.cplett.2004.02.033 41   1 Cited 0 times in Scopus0 0
Frankcombe, Terry J., Smith, Sean C., Gates, Kevin E. and Robertson, Struan H. (2000) A master equation model for bimolecular reaction via multi-well isomerization intermediates. Physical chemistry chemical physics, 2 4: 793-803. doi:10.1039/a908180a 159   23 Cited 21 times in Scopus21 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 81   31 Cited 32 times in Scopus32 8
Liu, Gang, Sun, Chenghua, Wang, Lianzhou, Smith, Sean C., Lu, Gao Qing (Max) and Cheng, Hui-Ming (2011) Bandgap narrowing of titanium oxide nanosheets: Homogeneous doping of molecular iodine for improved photoreactivity. Journal of Materials Chemistry, 21 38: 14672-14679. doi:10.1039/c1jm11295c 183   15 Cited 16 times in Scopus16 0
Liu, Gang, Wang, Lianzhou, Sun, Chenghua, Yan, Xiaoxia, Wang, Xuewen, Chen, Zhigang, Smith, Sean C., Cheng, Hui-Ming and Lu, Gao Qing (2009) Band-to-band visible-light photon excitation and photoactivity induced by homogeneous nitrogen doping in layered titanates. Chemistry of Materials, 21 7: 1266-1274. doi:10.1021/cm802986r 258   114 Cited 117 times in Scopus117 0
Olsen, Seth. and Smith, Sean C. (2008) Bond selection in the photoisomerization reaction of anionic green fluorescent protein and kindling fluorescent protein chromophore models. Journal of American Chemical Society, 130 27: 8677-8689. doi:10.1021/ja078193e 65   77 Cited 72 times in Scopus72 0
Zhang, Hong and Smith, Sean C. (2003) Calculation of bound and resonance states of HO2 for nonzero total angular momentum. Journal of Chemical Physics, 118 22: 10042-10050. doi:10.1063/1.1572132 87   16 Cited 17 times in Scopus17 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 67   0 Cited 0 times in Scopus0 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 107   11 Cited 11 times in Scopus11 0
Li, Zhen, Lu, Gaoqing (Max), Sun, Qiao, Smith, Sean C. and Zhu, Zhonghua (2013). Colloidal Semiconductor Nanowires. In Tianyou Zhai and Jiannian Yao (Ed.), One-dimensional nanostructures: principles and applications (pp. 65-104) Hoboken, NJ United States: John Wiley and Sons Inc.. doi:10.1002/9781118310342.ch4 58   Cited 0 times in Scopus0 0
Lin, Ken-Huang, Sun, Chenghua, Ju, Shin-Pon and Smith, Sean C. (2013). Density functional theory study on adsorption of Pt nanoparticle on graphene. In: Jong Won Kim and Jong Tae Lee, Selected papers presented at International Conference on Hydrogen Production 2012 (ICH2P-2012). International Conference on Hydrogen Production-2012 (ICH2P), Seoul, Republic of Korea, (6283-6287). 24-27 Jun 2012. doi:10.1016/j.ijhydene.2012.12.116 89 1 2 Cited 2 times in Scopus2 0
Kettle, Louise M., Goan, Hsi-Sheng, Smith, Sean C., Wellard, Cameron J. and Hollenberg, Lloyd C. L. (2007). Device modelling for the Kane quantum computer architecture: solution of the donor electron Schrodinger equation. 164 79
Hankel, M., Smith, Sean C., Gray, S. K. and Balint-Kurti, G. G. (2008) DIFFREALWAVE: A parallel real wavepacket code for the quantum mechanical calculation of reactive state-to-state differential cross sections in atom plus diatom collisions. Computer Physics Communications, 179 8: 569-578. doi:10.1016/j.cpc.2008.05.004 151   23 Cited 24 times in Scopus24 0
Li, Zhen, Cheng, Lina, Sun, Qiao, Zhu, Zhonghua, Riley, Mark J., Aljada, Muhsen, Cheng, Zhenxiang, Wang, Xiaolin, Hanson, Graeme R., Qiao, Shizhang, Smith, Sean C. and Lu, Gao Qing (Max) (2010) Diluted magnetic semiconductor nanowires prepared by the solution-liquid-solid method. Angewandte Chemie (International Edition), 49 15: 2777-2781. doi:10.1002/anie.200907021 209   33 Cited 33 times in Scopus33 0
Nighswander-Rempel, Stephen P., Olsen, Seth C., Mahadevan, Indumathy B., Netchev, George, Wilson, Brian C., Smith, Sean C., Rubinsztein-Dunlop, Halina and Meredith, Paul (2008) Effect of Dimerization on Vibrational Spectra of Eumelanin Precursors. Photochemistry and Photobiology, 84 3: 613-619. doi:10.1111/j.1751-1097.2007.00273.x 100   6 Cited 9 times in Scopus9 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. 76   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 61   34 Cited 35 times in Scopus35 0
Frankcombe, Terry J. and Smith, Sean C. (2003) Fast, scalable master equation solution algorithms. III. Direct time propagation accelerated by a diffusion approximation preconditioned iterative solver. Journal of Chemical Physics, 119 24: 12729-12740. doi:10.1063/1.1628213 48   6 Cited 5 times in Scopus5 0
Frankcombe, Terry J. and Smith, Sean C. (2003) Fast, scalable master equation solution algorithms. IV. Lanczos iteration with diffusion approximation preconditioned iterative inversion. Journal of Chemical Physics, 119 24: 12741-12748. doi:10.1063/1.1628214 61   6 Cited 6 times in Scopus6 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 104 61 52 Cited 51 times in Scopus51 1
Zhang, Hong, Smith, Sean C., Nanbu, Shinkoh and Nakamura, Hiroki (2010) First-principle study of atomic hydrogen interaction with a fluorinated corannulene radical. Australian Journal of Chemistry, 63 3: 371-378. doi:10.1071/CH09442 60   4 Cited 4 times in Scopus4 0
Ouyang, Defang, Zhang, Hong, Herten, Dirk-Peter, Parekh, Harendra S. and Smith, Sean C (2009) Flexibility of short-strand RNA in aqueous solution as revealed by molecular dynamics simulation: Are A-RNA and A'-RNA distinct conformational structures?. Australian Journal of Chemistry, 62 9: 1054-1061. doi:10.1071/CH09090 98   4 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.2010.02.021 120 1 3 Cited 4 times in Scopus4 0
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 95   56 Cited 56 times in Scopus56 3
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 92   20 Cited 23 times in Scopus23 0
Sun, Cheng Hua, Yang, Xiao Hua, Chen, Jun Song, Li, Zhen, Lou, Xiong Wen Lou, Li, Chunzhong, Smith, Sean C., Lu, Gao Qing (Max) and Yang, Hua Gui (2010) Higher charge/discharge rates of lithium-ions across engineered TiO2 surfaces leads to enhanced battery performance. Chemical Communications, 46 33: 6129-6131. doi:10.1039/c0cc00832j 225   99 Cited 99 times in Scopus99 0
Zhang, Hong and Smith, Sean C. (2006) HO2 Ro-vibrational bound-state calculations for large angular momentum: J=30, 40, and 50. Journal of Physical Chemistry A, 110 9: 3246-3253. doi:10.1021/jp0582336 94   9 Cited 9 times in Scopus9 0
Zhang, Hong, Smith, Sean C., Nanbu, Shinkoh and Nakamura, Hiroki (2006) HOCl ro-vibrational bound-state calculations for nonzero total angular momentum. Journal of Physical Chemistry A, 110 16: 5468-5474. doi:10.1021/jp058286n 69   3 Cited 4 times in Scopus4 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 36   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 107   91 Cited 97 times in Scopus97 8
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 65   82 Cited 80 times in Scopus80 0
Sun, Chenghua, Jia, Yi, Yang, Xiao-Hua, Yang, Hua-Gui, Yao, Xiangdong, Lu, Gao Qing (Max), Selloni, Annabella and Smith, Sean C. (2011) Hydrogen incorporation and storage in well-defined nanocrystals of anatase titanium dioxide. Journal of Physical Chemistry C, 115 51: 25590-25594. doi:10.1021/jp210472p 246   19 Cited 19 times in Scopus19 0
Zhang, Hong, Ouyang, Defang, Murthy, Vinuthaa, Wong, Yunyi, Xu, Zhiping and Smith, Sean C. (2012) Hydrotalcite intercalated siRNA: computational characterization of the interlayer environment. Pharmaceutics, 4 2: 296-313. doi:10.3390/pharmaceutics4020296 33 2 Cited 2 times in Scopus2 1
Yang, Huan, Han, Ke-Li, Nanbu, Shinkoh, Balint-Kurti, Gabriel G., Zhang, Hong, Smith, Sean C. and Hankel, Marlies (2009) Initial rotational quantum state excitation and isotopic effects for the O(D-1) plus HCl -> OH plus Cl (OCl plus H) reaction. Journal of Theoretical and Computational Chemistry, 8 supp01: 1003-1024. doi:10.1142/S0219633609005209 43   2 Cited 2 times in Scopus2 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 91   9 Cited 9 times in Scopus9 0
Sun, Qiao, Li, Zhen, Lan, Zhenggang, Pfisterer, Christoph, Doerr, Markus, Fischer, Stefan, Smith, Sean C. and Thiel, Walter (2012) Isomerization mechanism of the HcRed fluorescent protein chromophore. Physical Chemistry Chemical Physics, 14 32: 11413-11424. doi:10.1039/c2cp41217a 24   Cited 6 times in Scopus6 0
Hankel, Marlies, Zhang, Hong, Nguyen, Thanh X., Bhatia, Suresh K., Gray, Stephen K. and Smith, Sean C. (2011) Kinetic modelling of molecular hydrogen transport in microporous carbon materials. Physical Chemistry Chemical Physics, 13 17: 7834-7844. doi:10.1039/c0cp02235g 78   10 Cited 9 times in Scopus9 0
Zhang, Hong, Wang, Sufan, Sun, Qiao and Smith, Sean C. (2009) Kinteic isotope effect for ground state proton transfer in the green fluorescent protein: A quantum-kinetic model. Physical Chemistry Chemical Physics, 11 48: 8422-8424. doi:10.1039/b912507h 45   25 Cited 26 times in Scopus26 0
Wang, Yong, Sun, Chenghua, Yan, Xiaoxia, Xiu, Faxian, Wang, Lianzhou, Smith, Sean C., Wang, Kang L., Lu, Gao Qing (Max) and Zou, Jin (2011) Lattice distortion oriented angular self-assembly of monolayer titania sheets. Journal of the American Chemical Society, 133 4: 695-697. doi:10.1021/ja109314u 202   16 Cited 15 times in Scopus15 0
Wang, Sufan and Smith, Sean C. (2006) Leading coordinate analysis of reaction pathways in proton chain transfer: Application to a two-proton transfer model for the green fluorescent protein. Chemical Physics, 326 1: 204-209. doi:10.1016/j.chemphys.2005.11.029 53   7 Cited 7 times in Scopus7 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 149   85 Cited 85 times in Scopus85 0
Wang, Sufan and Smith, Sean C. (2006) Mechanistic aspects of proton chain transfer: A computational study for the green fluorescent protein chromophore. Journal of Physical Chemistry B, 110 10: 5084-5093. doi:10.1021/jp056966k 64   18 Cited 17 times in Scopus17 0
Wang, Sufan and Smith, Sean C. (2007) Mechanistic aspects of proton chain transfer in the green fluorescent protein - Part II. A comparison of minimal quantum chemical models. Physical Chemistry Chemical Physics, 9 4: 452-458. doi:10.1039/b612760f 62   15 Cited 16 times in Scopus16 0
Sun, Qiao, Li, Zhen, Wang, Meng, Du, Aijun and Smith, Sean C. (2012) Methane activation on Fe-4 cluster: a density functional theory study. Chemical Physics Letters, 550 41-46. doi:10.1016/j.cplett.2012.08.057 31   7 Cited 7 times in Scopus7 0

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