Browsing Chemistry (Scholarly Publications) by Author "WATSON, GRAEME WILLIAM"
Now showing items 1-18 of 18
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Asymmetric acyl-transfer promoted by readily assembled chiral 4-N,N-dialkylaminopyridine derivatives
CONNON, STEPHEN; MC CABE, THOMAS; WATSON, GRAEME WILLIAM (Royal Society of Chemistry, 2006)The development of a new class of chiral 4-N,N-dialkylaminopyridine acyl-transfer catalysts capable of exploiting both van der Waals (?) and H-bonding interactions to allow remote chiral information to stereochemically ... -
Band gap anomalies of the (ZnM2O4)-O-III (M-III = Co, Rh, Ir) spinels
WATSON, GRAEME WILLIAM (2011)Development of high figure-of-merit p-type transparent conducting oxides has become a global research goal. ZnM 2 IIIO 4 (M III = Co, Rh, Ir) spinels have been identified as potential p-type materials, with ZnIr 2O 4 ... -
CeO2 catalysed conversion of CO, NO2 and NO from first principles energetics
WATSON, GRAEME WILLIAM (2006)First principles calculations using density functional theory with corrections for on-site Coulomb interactions (DFT + U) are presented in which we compute the energy for the conversion of CO to CO2, NO2 to NO and NO to ... -
Chemical bonding in copper-based transparent conducting oxides: CuMO(2) (M = In, Ga, Sc)
SCANLON, DAVID; ALLEN, JEREMY; WATSON, GRAEME WILLIAM; GODINHO, KATHERINE GITANJALI (Institute of Physics, 2011)The geometry and electronic structure of copper-based p-type delafossite transparent conducting oxides, CuMO(2) (M = In, Ga, Sc), are studied using the generalized gradient approximation (GGA) corrected for on-site Coulomb ... -
Electronic origins of structural distortions in post-transition metal oxides: Experimental and theoretical evidence for a revision of the lone pair model
WATSON, GRAEME WILLIAM (2006)Structural distortions in post-transition metal oxides are often explained in terms of the influence of sp hybrid "lone pairs." Evidence is presented here showing that this model must be revised. The electronic structures ... -
Electronic structure of the alpha and delta phases of Bi2O3: A combined ab initio and x-ray spectroscopy study
WATSON, GRAEME WILLIAM (2006)?- Bi2 O3 is the thermodynamically stable phase of Bi2 O3 at room temperature. We have performed a theoretical and experimental investigation of its electronic structure using a combination of gradient corrected density ... -
Erratum: Uncovering the complex behavior of hydrogen in Cu 2O (Physical Review Letters (2011) 108 (12))
WATSON, GRAEME WILLIAM (American Physical Society, 2011) -
Modelling the interaction of catecholamines with the alpha1A Adrenoceptor- towards a ligand-induced receptor structure
KINSELLA, GEMMA; ROZAS, ISABEL; WATSON, GRAEME WILLIAM (2005)Adrenoceptors are members of the important G protein coupled receptor family for which the detailed mechanism of activation remains unclear. In this study, we have combined docking and molecular dynamics simulations to ... -
Nature of electronic states at the Fermi level of metallic beta-PbO2 revealed by hard x-ray photoemission spectroscopy
WATSON, GRAEME WILLIAM; WALSH, ARON (APS, 2007)The nature of electronic states at the Fermi energy in metallic beta-PbO2 has been identified by hard x-ray photoemission spectroscopy (HXPS) combined with x-ray emission spectroscopy and density-functional theory calculations. ... -
The origin of the electron distribution in SnO
WATSON, GRAEME WILLIAM (2001)The origin of the electron distribution in SnO Graeme W. Watson Department of Chemistry, Trinity College, Dublin 2, Ireland ~ Received 12 September 2000; accepted 17 October 2000 ! Gradient corrected density functional ... -
The origin of the enhanced oxygen storage capacity of Ce1-x(Pd/Pt)(x)O-2
WATSON, GRAEME WILLIAM (2011)Doping CeO 2 with Pd or Pt increases the oxygen storage capacity (OSC) and catalytic activity of this environmentally important material. To date, however, an understanding of the mechanism underlying this improvement ... -
Scanlon and Watson reply
WATSON, GRAEME WILLIAM (American Physical Society, 2012) -
Selective formation of the rctt chair stereoisomers of octa-O-alkyl resorcin[4]arenes using Br?nsted acid catalysis
WATSON, GRAEME WILLIAM; GUNNLAUGSSON, THORFINNUR (2008)New synthetic conditions are described for the fully selective formation of the rctt chair stereoisomers of octa-O-alkyl resorcin[4]arenes; these offer a clean route into the chair conformer of these interesting receptor ... -
A theoretical and experimental study of the distorted pyrochlore Bi2Sn2O7
WATSON, GRAEME WILLIAM (2006)The pyrochlore based bismuth stannate, Bi 2 Sn 2 O 7 , is a material with important applications in catalysis and gas sensing. The thermodynamically stable a phase has 352 atoms in the unit cell and is one of the ... -
Theoretical proton affinities of alpha1 adrenoceptor ligands
KINSELLA, GEMMA; ROZAS, ISABEL; WATSON, GRAEME WILLIAM (2006)A systematic study has been performed of the proton affinity of a large family of agonists and antagonists of the ?1-adrenoceptor at the B3LYP/6-31G* level of theory. After a conformational search, all the N atoms were ... -
Understanding conductivity in SrCu2O2: stability, geometry and electronic structure of intrinsic defects from first principles
WATSON, GRAEME WILLIAM (2010)Density functional theory calculations have been performed on stoichiometric and intrinsically defective p-type transparent conducting oxide SrCu2O2, using GGA corrected for on-site Coulombic interactions (GGA + U). Analysis ... -
X-ray spectroscopic study of the electronic structure of CuCrO2
WATSON, GRAEME WILLIAM; SCANLON, DAVID (2009)The electronic structure of the p-type transparent conducting oxide CuCrO2 has been studied by x-ray photoemission, x-ray absorption, and x-ray emission spectroscopies. The upper part of the valence band derives mainly ...