Trinity College Dublin

Publications 2011

155. Nature of the Band Gap and Origin of the Conductivity of PbO₂ Revealed by Theory and Experiment
     Scanlon D.O., Keohoe A.B., Watson G.W., Jones M.O., David W.I.F., Payne D.J., Egdell R.G., Edwards P.P. and Walsh A.
     Physical Review Letters 107, 246402 (2011).
     DOI: 10.1103/PhysRevLett.107.246402
     


154. Role of Lattice Distortions in the Oxygen Storage Capacity of Divalently Doped CeO₂
     Kehoe A.B., Scanlon D.O. and Watson G.W.
     Chemistry of Materials 23, 4464-4468 (2011)
     DOI: 10.1021/cm201617d
     


153. Tin Monoxide: Structural Prediction from First Principles Calculations with van der Waals Corrections
     Allen J.P., Scanlon D.O., Parker S.C. and Watson G.W.
     Journal of Physical Chemistry C, 115, 19916-19924 (2011)
     DOI: 10.1021/jp205148y
     


152. Sources of Conductivity and Doping Limits in CdO from Hybrid Density Functional Theory
     Burbano M., Scanlon D.O and Watson G.W.
     Journal of the American Chemical Society 133, 15065-15072 (2011)
     DOI: 10.1021/ja204639y
     


151. Electronic structures of silver oxides
     Allen J.P., Scanlon D.O. and Watson G.W.
     Physical Review B, 84, 115141 (2011)
     DOI: 10.1103/PhysRevB.84.115141
     


150. Role of Lithium Ordering in the Li_xTiO₂ Anatase -> Titanate Phase Transition
     Morgan B.J. and Watson G.W.
     Journal of Physical Chemistry Letters, 2, 1657-1661 (2011)
     DOI: 10.1021/jz200718e
     


149. A dipole polarizable potential for reduced and doped CeO₂ obtained from first principles
     Burbano M., Marrocchelli D., Yildiz B., Tuller H.L., Norberg S.T., Hull S., Madden P.A. and Watson G.W..
     Journal of Physics: Condensed Matter, 23, 255402 (2011)
     DOI:10.1088/0953-8984/23/25/255402
     


148. Stereochemistry of post-transition metal oxides: revision of the classical lone pair.
     Walsh A., Payne D.J. Egdell R.G. and Watson G.W.
     Chem. Soc. Rev. 40, 4455-4463 (2011)
     DOI: 10.1039/C1CS15098G
     


147. Uncovering the complex behaviour of hydrogen in Cu₂O.
     Scanlon D.O. and Watson G.W.
     Physical Review Letters 106, 186403 (2011)
     DOI: 10.1103/PhysRevLett.106.186403
     


146. Nature of the band gap of Tl₂O₃.
     Scanlon D.O. Kehoe A.B. and Watson G.W.
     Physical Review B, 83, 233202 (2011)
     DOI: 10.1103/PhysRevB.83.233202
     


145. Band gap anomalies of the ZnM₂^IIIO₄ (M^III = Co, Rh, Ir) spinels.
     Scanlon D.O. and Watson G.W.
     Physical Chemistry and Chemical Physics, 13, 9667-9675 (2011))
     DOI: 10.1039/C0CP02562C
     


144. Chemical bonding in copper-based transparent conducting oxides: CuMO₂ (M = In, Ga, Sc).
     Godinho, K.G., Morgan, B.J., Allen, J.P., Scanlon D.O. and Watson G.W.
     Journal of Physics: Condensed Matter, 23, 334201 (2011)
     DOI:10.1088/0953-8984/23/33/334201
     


143. A Comparative Picosecond Transient Infrared Study of 1-Methylcytosine and 5’-dCMP That Sheds Further Light on the Excited States of Cytosine Derivatives.
     Keane, P.M., Wojdyla, M., Doorley, G.D., Watson, G.W., Clark, I.P., Greetham, G.M., Parker, A.W., Towrie, M., Kelly, J.M. and Quinn, S.J.
     Journal of the American Chemical Society 133, 4212-4215 (2011)
     DOI: 10.1021/ja1106089
     


142. Comparison of the defective pyrochlore and ilmenite polymorphs of AgSbO₃ using GGA and hybrid DFT
     Allen, J.P., Nilsson M.K., Scanlon D.O. and Watson G.W.
     Physical Review B 83, 035207, (2011)
     DOI: 10.1103/PhysRevB.83.035207
     


141. The origin of the enhanced oxygen storage capacity of Ce_1-x(Pd/Pt)_xO₂
     Scanlon D.O., Morgan B.J. and Watson G.W.
     Physical Chemistry Chemical Physics 13, 4279-4284 (2011)
     DOI: 10.1039/c0cp01635g
     


140. Understanding the p-type defect chemistry of CuCrO₂
     Scanlon D.O. and Watson G.W.
     Journal of Materials Chemistry Volume 21, 3655-3663 (2011)
     DOI: 10.1039/c0jm03852k