Trinity College Dublin

Publications 2006

101. Nolan M., Fearon J. and Watson G.W.
     Oxygen vacancy formation and migration in ceria
     Solid State Ionics 177, 3069-3074 (2006).
     


100. Walsh A. Watson G.W., Payne D.J., Atkinson G. and Egdell R.G.
     A theoretical and experimental study of the distorted pyrochlore Bi₂Sn₂O₇
     Journal of Materials Chemistry, 16, 3452-3458 (2006)
     


99. Hayes R.A. Watson G.W. and Willock D.J.
    Simulation of the structure of organosilane film coatings
    Molecular Simulation 32, 1095-1001 (2006)
    


98. Martin P., Spangnoli S. Marmier A. Parker S.C., Sayle D.C. and Watson G.W.
    Application of molecular dynamics DL_POLY codes to interfaces of inorganic materials.
    Molecular Simulation 32, 1079-1093 (2006)
    


97. Nolan M. and Watson G.W.
    Hole localization in Al doped silica: A DFT+U description
    Journal of Chemical Physics 125, 144701 (2006)
    


96. Martin P., Parker S.C., Sayle D.C., Watson G.W.
    Computer Modeling of Oxygen Mobility at Ceria Surfaces and the Construction of Ceria Nanotube Models. Advances in Science and Technology 46, 48-53, (2006)
    


95. Parker S.C., Cooke D.J., Marmier A., Martin P., Spgnoli D., Sayle D.C. and Watson G.W.
    Modelling the structure and transport at mineral interfaces at the atomic level
    Geochemica et Cosmochemica Acta 79, A471 (2006)
    


94. Nolan M., and Watson G.W.
    The surface dependence of CO adsoprtion on ceria
    Journal of Physical Chemistry B 110, 16600-16606 (2006)
    


93. Nolan M., Parker S.C. and Watson G.W.
    Vibrational properties of CO on ceria surfaces.
    Surface Science 600, L175-L178 (2006)
    


92. Walsh A, Watson G.W., Payne D.J, Edgell R.G., Guo J., Glans P.A., Learmonth T., and Smith K.E.
    Electronic structure of the alpha and delta phases of Bi₂O₃: A combined ab initio and x-ray spectroscopy study
    Physical Review B 73, 235104 (2006)
    


91. Dalaigh C.O. Hynes S.J., O’Brien J.E. McCabe T., Maher D.C. Watson G.W. and Connon S.J.
    Asymmetric acyl-transfer promoted by readily assembled chiral 4-N,N-dialkylaminopyridine derivatives
    Organic and Biomolecular Chemistry 4. 2785-2793 (2006)
    


90. Fearon J, Watson GW
    Hydrogen adsorption and diffusion on Pt {111} and PtSn {111}
    Journal of Materials Chemistry 16, 1989-1996 (2006)
    


89. Payne D.J., Egdell R.G., Walsh A., Watson G.W., Guo J., Glans P.A., Learmonth T., Smith K.E.
    Electronic origins of structural distortions in post-transition metal oxides: Experimental and theoretical evidence for a revision of the lone pair model
    Physical Review Letters 96, 157403 (2006)
    


88. Nolan, M., Parker S.C. and Watson G.W.
    Reduction of NO₂ on Ceria Surfaces
    Journal of Physical Chemistry B 110, 2256-2262 (2006)
    


87. Gemma K. Kinsella, Graeme W. Watson and Isabel Rozas
    Computational Study of Antagonist/alpha(1A) Adrenoceptor Complexes-Observations of Conformational Variations on the Formation of Ligand/Receptor Complexes.
    Journal of Medicinal Chemistry, 26, 501-510 (2006)
    


86. Nolan, M., Parker S.C. and Watson G.W.
    CeO₂ catalysed conversion of CO, NO₂ and NO from first principles energetics.
    Physical Chemistry Chemical Physics, 8, 216-218 (2006).
    


85. Gemma K. Kinsella, Graeme W. Watson and Isabel Rozas
    Theoretical proton affinities of alpha-1A adrenoceptor ligands
    Bioorganic & Medicinal Chemistry, 14, 1580-1587 (2006)