44.  R. Gollan, A. Denman, M. Hankel, “Clustering is not Rocket Science”, Linux Journal, 149, 56 (2006)

   43.  S.C. Smith, “Computational Studies Shed Light on Catalysis for Hydrogen Storage”, Materials Australia, accepted (2006).

   42.  S. Wang and Sean C. Smith, “Mechanistic Aspects of Proton Chain Transfer in the Green Fluorescent Protein. II: A Comparison of Minimal Quantum Chemical Models”, Phys. Chem. Chem. Phys., accepted (2006).

    41.  A.J. Du, Sean C. Smith and G.Q. Lu, “Surface Interactions of a Ti Atom with Sodium Alanate: an ab initio Spin-polarized Study”, Int. J. Nanotech., accepted (2006).

    40.  Marlies Hankel, Sean C. Smith, Robert J. Allan, Stephen K. Gray and Gabriel G. Balint-Kurti, “State-to-state reactive differential cross sections for the H + H₂ → H₂ + H reaction on five different potential energy surfaces employing a new quantum wavepacket computer code; Di_RealWave.”, J. Chem. Phys., 125, 164303 (2006) (12 pages).

    39.  Seth Olsen and Sean C. Smith, “The Radiationless Decay of Red Fluorescent Protein Chromophore Models via Twisted Intramolecular Charge Transfer States”, J. Amer. Chem. Soc., accepted (2006).

38. T.J. Frankcombe and S.C. Smith, “Numerical Methods”, in Comprehensive Chemical Kinetics, vol 39, N.J.B. Green ed., (Elsevier, in press 2006).

37.  A. Du and Sean C. Smith, “Structural and Electronic Properties of Diazonium Functionalized (4, 4) Single Walled Carbon Nanotube: an ab initio Study”, J. Molec. Graph. and Mod., accepted.

36.  A. Du, Sean C. Smith, X.D. Yao and G.Q. Lu, “First Principle Study of Adsorption of Hydrogen Molecules on Ti-doped Mg(0001) Surface”, J. Phys. Chem. B, accepted.

35. A. Du, G.Q. Lu and Sean C. Smith, “Charge Effect on the Destabilization of AlH₄ and BH₄ Anions for Hydrogen Storage”, Phys. Rev. Lett., accepted.

34.  Seth Olsen and Sean C. Smith, “Trans-Cis Isomerism and Acylimine Formation in DsRed Chromophore Models: Intrinsic Rotation Barriers”, Chem. Phys. Lett., 426, 159-162 (2006)

33.  H. Zhang, S.C. Smith, S. Nanbu and H. Nakamura. “HOCl Ro-vibrational Bound State Calculations for Non-Zero Total Angular Momentum”, J. Phys. Chem. A, 110, 5468-5474 (2006) (invited contribution to the special edition in honour of Prof. J.C. Light’s 65^th birthday).

32. H. Zhang and S.C. Smith. “HO₂ Ro-vibrational State Calculations for Large Angular Momentum: J = 30, 40, and 50, J. Phys. Chem. A, 110, 3246-3253 (2006) (invited contribution to special edition in honour of Professor Jürgen Troe’s 65^th birthday).

31. S. Wang and S.C. Smith. “Leading Coordinate Analysis of Reaction Pathways in Proton Chain Transfer: Application to a Two-proton Transfer Model for the Green Fluorescent Protein”, Chem. Phys., (invited contribution to special edition in honour of 80^th birthday of Professor Noel Hush), 326, 204-209 (2006).

30. P.G. Wilmann, J. Battad, T. Beddoe, S. Olsen, S.C. Smith, S. Dove, R. Devenish, J. Rossjohn and M. Prescott. “The 2.1Å crystal structure of a pocilloporin at pH 3.5: the structural basis for pH dependent colour transitions and their linkages to the binding of halides”. Photochemistry and Photobiology, 82, 359-366 (2006)

29. S.C. Olsen, M. Prescott, P. Wilmann, J. Battad, J. Rossjohn and Sean C. Smith “Determination of Chromophore Charge States in the Low pH Color Transition of the Fluorescent Protein Rtms5H146S via Time-Dependent DFT”, Chem. Phys. Lett., 420, 507-511 (2006).

28. X. Yao, C.Z. Wu, A.J. Du, G.Q. Lu, H.M. Cheng, S.C. Smith, J. Zou and Y. He. “Mg-based nanocomposites with high capacity and fast ad/desorption kinetics for hydrogen storage”, J. Phys Chem. B., 110, 11697-11703 (2006).

27. A.J.Du, Sean C.Smith, X.D.Yao, Y. He and G.Q.Lu. “Atomic Hydrogen Diffusion in Novel Magnesium Nanostructures: The Impact of Incorporated Subsurface Carbon Atoms”, Asian Consortium for Computational Materials Science Symposium proceedings, to be published in Journal of Physics: Conference Series, 29,167-172  (2006).

26. L.M. Kettle, H.S. Goan and S.C. Smith. “Molecular orbital calculations of two-electron states for P donor solid-state spin qubits”, Phys. Rev. B, 73, 115205 (14 pages) (2006).

25. A.J. Du, S.C. Smith, X.D.Yao and G.Q. Lu. “Ab initio Studies of Hydrogen Desorption from Low Index Magnesium Hydride Surface”, Surf. Sci., 600, 1854-1859 (2006).

24. S. Wang and S.C. Smith. “Mechanistic Aspects of Proton Chain Transfer: A Computational Study for the Green Fluorescent Protein Chromophore”, J. Phys. Chem. B., 110, 5084-5093 (2006).

23. A.J. Du, S.C. Smith, X.D. Yau and G.Q. Lu. “Catalytic Effects of Sub-Surface Carbon in the Chemisorption of Hydrogen on a Mg(0001) surface: an Ab-Initio Study”. J. Phys. Chem. B, 110,  1814-1819 (2006).

22. P.G. Wilmann, J. Petersen. A.Z. Pettikiriaachchi, A.M. Buckle, S.C. Smith, S. Olsen, M.A. Perugini, R.J. Devenish, M. Prescott and J. Rossjohn. “The 2.1Å crystal structure of the far-red fluorescent protein HcRed: inherent conformational flexibility of the chromophore”. J. Molecular Bio, 349, pp.223-237 (2005).

21. A.J. Du and S.C. Smith. “Van der Waals-corrected Density Functional Theory: Benchmarking for Hydrogen-Nanotube and Nanotube-Nanotube Interactions”, Nanotechnology, 16, 2118-2123 (2005).

20. A.J. Du, S.C. Smith, X.D. Yao and G.Q. Lu. “The Role of Ti as a Catalyst for the Dissociation of H₂ on a Mg(0001) Surface”. J. Phys. Chem. B, 109,18037-18041 (2005)

19. H. Zhang, S.C. Smith.  “Unimolecular Ro-vibrational Bound and Resonance States for Large Angular Momentum: J=20 Calculations for HO₂”. J. Chem. Phys. 123,014308 (9 pages) (2005)

18. H. Zhang, S.C. Smith.  “Recent Developments in the Quantum Dynamical Characterization of Unimolecular Resonances”. Phys. Chem. Chem. Phys., (invited review article & front cover), 6. pp.884-894 (2004)

17. H. Zhang, S.C. Smith. “Converged Quantum Calculations of H + O₂ Bound States and Resonances for J=6 and 10”. J. Chem. Phys., 120, pp.9583-9593 (2004)

16. H. Zhang and S.C. Smith. “Fulll S Matrix Calculation via a Single Real-Symmetric Lanczos Recursion: The Lanczos ABI Method”.  J. Chem. Phys. (communication), 120, pp.1161-1163 (2004)

15. A.C. Olleta, S.I. Lane, S.C. Smith. “Transition-State-Theory calculations for reactions of O(3P) with halogenated olefins”. Phys. Chem. Chem. Phys., 6, pp.5362-5369. (2004)

14. H. Zhang and S.C. Smith. “Symmetry Contaminations in Reactive Scattering Through Long-Lived Collision Complexes”, Chem. Phys., 308, 297-304 (2004) (special memorial edition in honour of Gert du Billing)

    13. H. Zhang and S.C. Smith. “Iterative Quantum Computations of HO₂ Bound States and Resonances for J = 4 and 5”, Phys. Chem. Chem. Phys., 6, 4240-4246 (2004).

    12. V. V. Kislov, T. L. Nguyen, S. H. Lin,  A. M. Mebel and S.C. Smith. “Photodissociation of benzene under collision-free conditions: An ab initio/RRKM study”, J. Chem. Phys., 120, 7008-7017 (2004).

    11.A.J. Rasmussen and Sean C. Smith. “A Lanczos-Powered Implementation of the Faber Polynomial Quantum Time Propagator for Reaction Probabilities”, Chem. Phys. Lett., 387, 277-282 (2004).

10. L.M. Kettle, H.-S. Goan, Sean C. Smith, L.C.L. Hollenberg and C.J. Wellard. “Effects of J-Gate Potential and Interfaces on donor exchange coupling in the Kane quantum computer architecture”, J. Phys: Condens. Matter, 16, 1011-1023 (2004).

    9. T.J. Frankcombe and S.C. Smith. “On the Mechanism of Carbon Gasification: A Theoretical Study”, Carbon, 42, 2921-2928 (2004).

    8. Z.H. Zhu, G.Q. Lu and S.C. Smith. “Comparative Study of Hydrogen Storage in Li- and K-doped Carbon materials - theoretically revisited”, Carbon, 42, 2509-2514 (2004).

    7. Hong Zhang and Sean C. Smith. “A Comparative Study of Iterative Chebyshev and Lanczos Implementations of the Boundary Inhomogeneity Method for Quantum Scattering”, J. Theor. Comput. Chem. 2, 563-572 (2003) (refereed manuscript in association with invited presentation at ACS symposium on iterative methods in quantum dynamics, New Orleans, March 2003).

6. H. Zhang and S.C. Smith. “Quantum Dynamical Characterization of Unimolecular Resonances”, Phys. Chem. Comm. (invited review article), 6, 12-20 (2003).

    5. H. Zhang and S.C. Smith. “Calculation of Bound and Resonance States of HO₂ for Non-Zero Total Angular Momentum”, J. Chem. Phys., 118, 10042-10050 (2003).

    4. T.J. Frankcombe and S.C. Smith, “Fast, scalable master equation solution algorithms. IV. Lanczos iteration with diffusion approximation preconditioned iterative inversion”, J. Chem. Phys., 119, 12741-12748 (2003).

    3. T.J. Frankcombe and S.C. Smith. “Fast, scalable master equation solution algorithms. III: Direct time propagation accelerated by a diffusion approximation preconditioned iterative solver”, J. Chem. Phys., 119, 12729-12740 (2003).

    2. T.J. Frankcombe and S.C. Smith. “Selecting Methods for Solving Multi-well Master Equations”, J. Theor. Comput. Chem., 2,  179-191 (2003).

    1. L.M. Kettle, H.S. Goan, S.C. Smith, L.C.L. Hollenberg, C.I. Pakes and C. Wellard. “A Numerical Study of Hydrogenic Effective Mass Theory for an Impurity P Donor in Si in the Presence of an Electric Field and Interfaces”, Phys. Rev. B, 68, 075317 (2003) (6 pages).

52