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Frankcombe, T. J., Bhatia, S. K. and Smith, S. C. (2002) Ab initio modelling of basal plane oxidation of graphenes and implications for modelling char combustion. Carbon, 40 13: 2341-2349. doi:10.1016/S0008-6223(02)00147-1 184   24 Cited 23 times in Scopus23 0
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.2006.02.019 324   33 Cited 36 times in Scopus36 0
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
Anicich, VG, Sen, AD, McEwan, MJ and Smith, SC (1994) A Comparison of An Experimental Unimolecular Lifetime Distribution with Rice-Ramsperger-Kassel-Marcus Theory. Journal of Chemical Physics, 100 8: 5696-5705. doi:10.1063/1.467135 41   9 0
Zhang, H. and Smith, S. C. (2001) A comparison of low-storage strategies for spectral analysis in dissipative systems: filter diagonalisation in the Lanczos representation and harmonic inversion of the Chebychev-order-domain autocorrelation function. Chemical Physics Letters, 347 1-3: 211-219. doi:10.1016/S0009-2614(01)01000-4 100   15 Cited 14 times in Scopus14 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 98   14 Cited 14 times in Scopus14 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
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
Yang, Hua Gui, Sun, Cheng Hua, Qiao, Shi Zhang, Zou, Jin, Liu, Gang, Smith, Sean Campbell, Cheng, Hui Ming and Lu, Gao Qing (2008) Anatase TiO2 single crystals with a large percentage of reactive facets. Nature, 453 7195: 638-641. doi:10.1038/nature06964 535   1393 Cited 1411 times in Scopus1411 8
Hankel, M., Smith, S. C. and Varandas, A. J. C. (2011) Anatomy of the S(1D) + H2 reaction: The dynamics on two new potential energy surfaces from quantum dynamics calculations. Physical Chemistry Chemical Physics, 13 30: 13645-13655. doi:10.1039/C1CP20127A 66   11 Cited 10 times in Scopus10 0
Smith, S.C. and Gilbert, R.G. (1988) Angular momentum conservation in multichannel unimolecular reactions. International Journal of Chemical Kinetics, 20 12: 979-990. doi:10.1002/kin.550201206 42   32 0
Smith, S.C. and Gilbert, R.G. (1988) Angular momentum conservation in unimolecular and recombination reactions. International Journal of Chemical Kinetics, 20 4: 307-329. doi:10.1002/kin.550200405 38   76 0
Smith, SC (1992) Angular-Momentum Resolution in Transitional-Mode State Counting for Loose Transition-States. Journal of Chemical Physics, 97 4: 2406-2416. doi:10.1063/1.463960 37   50 0
Szalay, V. and Smith, S. C. (1999) Application of contracted distributed approximating functions to solving vibrational eigenvalue problems. Journal of Chemical Physics, 110 1: 72-79. doi:10.1063/1.478086 62   4 Cited 4 times in Scopus4 0
Robertson, SH, Pilling, MJ, Gates, KE and Smith, SC (1997) Application of inverse iteration to 2-dimensional master equations. Journal of Computational Chemistry, 18 8: 1004-1010. doi:10.1002/(SICI)1096-987X(199706)18:8<1004::AID-JCC4>3.0.CO;2-X 20   15 0
Smith, SC (1995) A Pseudospectral Algorithm for the Computation of Transitional-Mode Eigenfunctions in Loose Transition-States. Chemical Physics Letters, 243 5-6: 359-366. doi:10.1016/0009-2614(95)00874-4 32   11 Cited 10 times in Scopus10 0
Rasmussen, A. J., Gates, K. E. and Smith, S. C. (1999) A pseudospectral algorithm for the computation of transitional-mode eigenfunctions in loose transition states. II. Optimized primary and grid representations. Journal of Chemical Physics, 110 3: 1354-1364. doi:10.1063/1.478012 68   12 0
Reignier, D. and Smith, S. C. (2002) A real symmetric Lanczos subspace implementation of quantum scattering using boundary inhomogeneities. Chemical Physics Letters, 366 3-4: 390-397. doi:10.1016/S0009-2614(02)01630-5 47   10 Cited 10 times in Scopus10 0
Battad, J. M., Wilmann, P. G., Olsen, S. C., Byres, E., Smith, S. C., Dove, S. G., Turcic, K. N., Devenish, R. J., Rossjohn, J. and Prescott, M. (2007) A structural basis for the pH-dependent increase in fluorescence efficiency of chromoproteins. Journal of Molecular Biology, 368 4: 998-1010. doi:10.1016/j.jmb.2007.02.007 155   16 Cited 15 times in Scopus15 6
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 75   Cited 7 times in Scopus7 0
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
Jeffrey, SJ and Smith, SC (1997) Calculation of absolute spectral densities via stochastic estimators of tr{delta(E-(H)over-cap)}. Chemical Physics Letters, 278 4-6: 345-351. doi:10.1016/S0009-2614(97)00976-7 25   11 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
Zhang, H and Smith, SC (2010) Calculation of HO2 density of states on three potential energy surfaces. Journal of Theoretical and Computational Chemistry, 9 3: 653-665. doi:10.1142/S0219633610005918 97   1 Cited 1 times in Scopus1 0
Zhang, H. and Smith, S. C. (2001) Calculation of product state distributions from resonance decay via Lanczos subspace filter diagonalization: Application to HO2. Journal of Chemical Physics, 115 13: 5751-5758. doi:10.1063/1.1400785 89   28 Cited 26 times in Scopus26 0
Yu, HG and Smith, SC (1998) Calculation of quantum resonance energies and lifetimes via quasi-minimum residual filter diagonalization. Chemical Physics Letters, 283 1-2: 69-76. doi:10.1016/S0009-2614(97)01318-3 23   38 0
Zhang, H. and Smith, S. C. (2002) Calculation of resonances and product state distributions for the unimolecular dissociation of H2S. Journal of Physical Chemistry A, 106 25: 6129-6136. doi:10.1021/jp013919t 61   7 Cited 6 times in Scopus6 0
Jeffrey, SJ, Smith, SC and Clary, DC (1997) Calculation of the vibrational spectral density of NO2 via density correlation functions. Chemical Physics Letters, 273 1-2: 55-61. doi:10.1016/S0009-2614(97)00582-4 17   13 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
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 94   26 Cited 28 times in Scopus28 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 109   60 Cited 57 times in Scopus57 0
Zhang, H. and Smith, S. C. (2002) Chebyshev real wave packet propagation: H+O-2 (J=0) state-to-state reactive scattering calculations. Journal of Chemical Physics, 117 11: 5174-5182. doi:10.1063/1.1499123 425   21 Cited 18 times in Scopus18 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 37   6 Cited 6 times in Scopus6 0
Rasmussen, A. J. and Smith, S. C. (1999) Circulants, symmetry and time-independent wavepacket scattering. Chemical Physics Letters, 312 2-4: 229-236. doi:10.1016/S0009-2614(99)00966-5 41   1 0
Smith, S. C. (1999) Classical flux integrals in transition state theory: Generalized reaction coordinates. Journal of Chemical Physics, 111 5: 1830-1842. doi:10.1063/1.479453 91   20 0
Zhu, Z. H., Lu, G. Q. and Smith, S. C. (2004) Comparative study of hydrogen storage in Li- and K-doped carbon materials - theoretically revisited. Carbon, 42 12-13: 2509-2514. doi:10.1016/j.carbon.2004.05.019 106   45 Cited 46 times in Scopus46 0
Smith, S. C. (2006) Computational studies shed light on catalysis for hydrogen storage. Materials Australia, 39 6: 36-38. 42  
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 116   9 Cited 9 times in Scopus9 0
Zhang, H., Xu, Z.P., Lu, G.Q. and Smith, S.C. (2010) Computer modeling study for intercalation of drug heparin into layered double hydroxide. The Journal of Physical Chemistry Part C: Nanomaterials, Interfaces and Hard Matter, 114 29: 12618-12629. doi:10.1021/jp102724s 220 1 7 Cited 7 times in Scopus7 0
Zhang, H. and Smith, S. C. (2004) Converged quantum calculations of HO2 bound states and resonances for J=6 and 10. Journal of Chemical Physics, 120 20: 9583-9593. doi:10.1063/1.1711811 73   16 Cited 17 times in Scopus17 0
Olsen, S. C., Riesz, J., Mahadevan, I., Coutts, A., Bothma, J. P., Powell, B. J., McKenzie, R. H., Smith, S. C. and Meredith, P. (2007) Convergent Proton-transfer Photocycles Violate Mirror-image Symmetry in a Key Melanin Monomer. Journal of The American Chemical Society, 129 21: 6672-6673. doi:10.1021/ja069280u 129   24 Cited 24 times in Scopus24 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
Olsen, S., Prescott, M., Wilmann, P., Battad, J., Rossjohn, J. and Smith, S. C. (2006) Determination of chromophore charge states in the low pH color transition of the fluorescent protein Rtms5(H146S) via time-dependent DFT. Chemical Physics Letters, 420 4-6: 507-511. doi:10.1016/j.cplett.2006.01.021 57   15 Cited 14 times in Scopus14 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

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