Department of Chemistry
Tiff Walsh's Publications

  1. A. A. Skelton and T. R. Walsh, Mol. Simulat., 33, 379 (2007)
    Interaction of liquid water with the rutile TiO2 (110) surface
  2. T. Liang and T. R. Walsh, Mol. Simulat., 33, 337 (2007)
    Simulation of the hydration structure of glycyl-alanine
  3. D. Harding, T. R. Walsh and S. R. Mackenzie, Phys. Chem. Chem. Phys., 9, 2130 (2007)
    Dramatic size effects and evidence of structural isomers in the reaction of rhodium clusters, Rhn+/-, with nitrous oxide
  4. S. de Miranda Tomasio and T. R. Walsh, Mol. Phys., 105 , 221, (2007)
    Atomistic modelling of the interaction between peptides and carbon nanotubes
  5. M. W. Davies, M. Shipman, J. H. R. Tucker, and T. R. Walsh, J. Am. Chem. Soc., 128 , 14260, (2006)
    Control of Pyramidal Inversion Rates by Redox Switching
  6. D. Harding, S. R. Mackenzie and T. R. Walsh, J. Phys. Chem. B, 110, 18272, (2006)
    Structural Isomers and Reactivity for Rh6 and Rh6+
  7. T. Liang and T. R. Walsh, Phys. Chem. Chem. Phys., 8, 4410, (2006)
    Molecular dynamics simulations of peptide carboxylate hydration
  8. T. R. Walsh, J. Chem. Phys., 124, 204317, (2006)
    Relaxation dynamics and structural isomerism in Nb10 and Nb10+
  9. T. R. Walsh, Phys. Chem. Chem. Phys., 7 (3), 443, (2005)
    Exact-exchange and Wilson-Levy correlation: a pragmatic device for studying complex weakly-bonded systems
  10. S. Lorenz, T. R. Walsh and A. P. Sutton, J. Chem. Phys. 119 (5), 2903, (2003)
    Towards an anisotropic bead-spring model for polymers: Monte Carlo simulations of liquid benzene
  11. T. R. Walsh, Mol. Phys. 100 (17), 2867, (2002)
    Towards an anisotropic bead-spring model for polymers: a Gay-Berne parametrization for benzene
  12. T. R. Walsh, Chem. Phys. Lett. 363 (1-2), 45, (2002)
    An ab initio study of the low energy structures of the naphthalene dimer
  13. T. R. Walsh, C. G. Harkins and A. P. Sutton, contribution to book ``Polyimides and other high-temperature polymers: Synthesis, Characterization and Applications'', Volume 1, pages 301 - 320, Editor K. Mittal, VSP, Utrecht, ISBN 90-6764-339-4 (2001)
    Developing a strategy for simulations of the polyimide - silica interface
  14. D. J. Wales, J. P. K. Doye, M. A. Miller, P. N. Mortenson and T. R. Walsh, Adv. Chem. Phys., 115, 1, (2000)
    Energy landscapes: From clusters to biomolecules
  15. M. Wilson and T. R. Walsh, J. Chem. Phys., 113, 9180, (2000)
    Hydrolysis of the amorphous silica surface. I. Structure and dynamics of the dry surface
  16. T. R. Walsh, M. Wilson and A. P. Sutton, J. Chem. Phys., 113, 9191, (2000) Hydrolysis of the amorphous silica surface. II. Calculation of activation barriers and mechanisms
  17. T. R. Walsh, C. G. Harkins and A. P. Sutton, J. Chem. Phys., 112, 4402, (2000)
    A theoretical study of polyimide flexibility
  18. T .R. Walsh, C. G. Harkins and A. P. Sutton, Abstr. Pap. Am. Chem. S, 218 U680-U681 274-PMSE Part 2, (1999)
    Modeling adhesion at the polyimide-silica interface
  19. T. R. Walsh and D.J. Wales , J. Chem. Phys., 109, 6691, (1998)
    Relaxation Dynamics of C60
  20. M. Miller T.R. Walsh and D.J. Wales , Nature, 394, 758, (1998)
    Archetypal Energy Landscapes
  21. K. E. Minyano, U. Arp, S. H. Southworth, T. E. Meehan, T. R. Walsh and F. P. Larkins, Phys. Rev. A., 57, 2430, (1998)
    Sulfur-Kbeta x-ray emission from carbonyl sulfide: variations with polarization and excitation energy at the S-K threshold
  22. D.J. Wales and T.R. Walsh, J. Chem. Phys., 106, 7193, (1997)
    Theoretical study of the Water Tetramer
  23. R.M. Minyaev, D.J. Wales, and T.R. Walsh, J. Phys. Chem. A., 101, 1384, (1997)
    Gradient line reaction paths for hindered internal rotation in H2BNH2 and inversion in PF3
  24. T.R Walsh and D.J. Wales, Z. Phys. D., 40, 229, (1997)
    Comparison of reaction pathways calculated by different algorithms for disilane and water trimer
  25. D.J. Wales and T.R. Walsh, J. Chem. Phys., 105, 6957, (1996)
    Theoretical study of the Water Pentamer
  26. T.R Walsh and D.J. Wales, J. Chem. Soc. - Faraday Trans., 92, 2505, (1996)
    Rearrangements of the water trimer
  27. T.R Walsh, T.E. Meehan and F.P. Larkins, J. Phys. B., 29, 207, (1996)
    Ab Initio calculations of the normal and resonant x-ray emission spectra for the OCS molecule
  28. T.R Walsh, T.E. Meehan and F.P. Larkins, J. Phys. B., 27, L657, (1994)
    Molecular Auger rates using a statistical model and ab initio wavefunctions
  29. T.R Walsh, T.E. Meehan and F.P. Larkins, J. Phys. B., 27, 2211, (1994)
    Prediction of molecular Auger rates using a statistical model