Trinity College Dublin

Publications 2005

84. Walsh A. and Watson G.W.
    Influence of the anion on lone pair formation in Sn(II) monochalcogenides: A DFT study.
    Journal of Physical Chemistry B 109, 18868-18875 (2005).
    


83. Kinsella G.K., Rozas I., and Watson G.W.
    Modelling the Interaction of Catecholamines with the alpha-1A Adrenoceptor Towards a Ligand-induced Receptor Structure.
    Journal of Computer-Aided Molecular Design 19, 357-368 (2005).
    


82. Nolan, M., Parker S.C. and Watson G.W.
    The electronic structure of oxygen vacancy defects at the low index surfaces of ceria.
    Surface Science, 595, 223-232 (2005).
    


81. Glans P.A., Learmonth T., Smith K.E., Guo J., Walsh A., Watson G.W., Terzi F., and Egdell R.G.
    Experimental and theoretical study of the electronic structure of HgO and Tl₂O₃
    Physical Review B, 71, 235109 (2005).
    


80. Kinsella G., Rozas I. and Watson G.W.
    Comparative Molecular Dynamic simulations of uncomplexed, ‘agonists-bound’ and antagonist-bound’ a1A adrenoceptor models
    Bichemical and Biophysical Research Communications 333, 737-741 (2005).
    


79. Nolan M. and Watson G.W.
    The electronic structure of alkali doped alkaline earth metal oxides: Li doping of MgO studied with DFT and DFT+U
    Surface Science 586, 25-37 (2005)
    


78. Payne D.J., Egdell R.G., Hao W., Foord J.S., Walsh A. and Watson G.W.
    Why is lead dioxide metallic?
    Chemical Physics Letters 411, 181-185 (2005)
    


77. Walsh A. and Watson G.W.
    The origin of the stereochemically active Pb(II) lone pair: DFT calculations on PbO and PbS
    Journal of Solid State Chemistry 178, 1422-1428 (2005)
    


76. Nolan M., Grigoleit S., Sayle D.C., Parker S.C. and Watson G.W.
    Density functional theory studies of the structure and electronic structure of pure and defective low index surfaces of ceria
    Surface Science 576, 217-229 (2005)
    


75. Sayle D.C., Doig J.A., Parker S.C., Watson G.W. and Sayle T.X.T.
    Computer Aided Design of Nano-structured Materials with Tailored Ionic Conductivities
    Physical Chemistry Chemical Physics 7, 16-18 (2005)