A. A. Skelton and T. R. Walsh, Mol. Simulat., 33, 379 (2007) Interaction of liquid water with the rutile TiO2 (110) surface
T. Liang and T. R. Walsh, Mol. Simulat., 33, 337 (2007) Simulation of the hydration structure of glycyl-alanine
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
S. de Miranda Tomasio and T. R. Walsh, Mol. Phys., 105 , 221, (2007) Atomistic modelling of the interaction between peptides and carbon nanotubes
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
D. Harding, S. R. Mackenzie and T. R. Walsh, J. Phys. Chem. B, 110, 18272, (2006) Structural Isomers and Reactivity for Rh6 and Rh6+
T. Liang and T. R. Walsh, Phys. Chem. Chem. Phys., 8, 4410, (2006) Molecular dynamics simulations of peptide carboxylate hydration
T. R. Walsh, J. Chem. Phys., 124, 204317, (2006) Relaxation dynamics and structural isomerism in Nb10 and Nb10+
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
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
T. R. Walsh, Mol. Phys. 100 (17), 2867, (2002) Towards an anisotropic bead-spring model for polymers: a Gay-Berne parametrization for benzene
T. R. Walsh, Chem. Phys. Lett. 363 (1-2), 45, (2002) An ab initio study of the low energy structures of the naphthalene dimer
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
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
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
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
T. R. Walsh, C. G. Harkins and A. P. Sutton,
J. Chem. Phys., 112, 4402, (2000) A theoretical study of polyimide flexibility
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
T. R. Walsh
and D.J. Wales ,
J. Chem. Phys., 109, 6691, (1998) Relaxation Dynamics of C60
M. Miller T.R. Walsh and D.J. Wales ,
Nature, 394, 758, (1998) Archetypal Energy Landscapes
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
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
T.R Walsh and D.J. Wales,
J. Chem. Soc. - Faraday Trans., 92, 2505, (1996) Rearrangements of the water trimer
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
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
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