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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. |
2011 |
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Defect Trapped Electrons and Ferromagnetic Exchange in ZnO |
Aurab Chakrabarty and Charles H. Patterson |
2011 |
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Structural state of relaxor ferroelectrics PbSc0.5Ta0.5O3 and PbSc0.5Nb0.5O3 at high pressures up to 30 GPa |
B. J. Maier, N. Waeselmann, B. Mihailova, R. J. Angel, C. Ederer, C. Paulmann, M. Gospodinov, A. Friedrich, and U. Bismayer |
2011 |
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Pyridin-2-yl Guanidine Derivatives: Conformational Control induced by Intramolecular Hydrogen Bonding Interactions |
B. Kelly, D.H. O'Donovan, J. O'Brien, F. Blanco, I. Rozas |
2011 |
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Scattered surface charge density: A tool for surface characterization |
Borislav Naydenov, Mauro Mantega, Ivan Rungger, Stefano Sanvito and John J. Boland |
2011 |
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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. |
2011 |
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Sources of conductivity and doping limits in CdO from hybrid density functional theory |
Burbano, M.; Scanlon, D. O. and Watson, G. W. |
2011 |
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Proton affinities and basicity of α1-adrenoceptor ligands: a theoretical study |
C. Matijssen, G.K. Kinsella, G.W. Watson, I. Rozas |
2011 |
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Optical and Phonon Excitations of Modified Pandey Chains at the Si(111)-2x1 surface |
Charles H. Patterson, Soumya Banerjee and John F. McGilp |
2011 |
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Effect of epitaxial strain on the cation distribution in spinel ferrites CoFe2O4 and NiFe2O4: a density functional theory study |
D. Fritsch and C. Ederer |
2011 |
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The passage on an ion through a synthetic channel |
D.A. Morton-Blake, Björn Jenkins and Iwan Blake |
2011 |
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Crystallization of an engineered RUN domain of Rab6-interacting protein 1/DENND5 |
Fernandes H, Franklin E, Khan AR |
2011 |
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Assessment of Inactivating Stop Codon Mutations in Forty Saccharomyces cerevisiae Strains: Implications for [PSI] Prion- Mediated Phenotypes |
Fitzpatrick DA, O'Brien J, Moran C, Hasin N, Kenny E, Cormican P, Gates A, Morris DW, Jones GW |
2011 |
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What happens to the Upsilon and eta_b in the quark-gluon plasma? Bottomonium spectral functions from lattice QCD |
G. Aarts, C. Allton, S. Kim, M.P. Lombardo, M.B. Oktay, S.M. Ryan, D.K. Sinclair, J.I. Skulleru |
2011 |
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What happens to the Upsilon and eta_b in the quark-gluon plasma? Bottomonium spectral functions from lattice QCD |
Gert Aarts, Chris Allton, Seyong Kim, Maria Paola Lombardo, Mehmet B. Oktay, Sinéad M. Ryan, D.K. Sinclair, Jon-Ivar Skullerud |
2011 |
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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. |
2011 |
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Personality modulates the effects of emotional arousal and valence on brain activation; Social, Cognitive and Affective Neuroscience |
Kehoe EG, Toomey JM, Blasters JH, Bokde AL |
2011 |
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Nature of the band gap of Tl2O3. |
Kehoe, A. B.; Scanlon, D. O. and Watson, G. W. |
2011 |
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Role of lattice distortions in the oxygen storage capacity of divalently doped CeO2 |
Kehoe, A. B.; Scanlon, D. O. and Watson, G. W. |
2011 |
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Identification of plasmepsin inhibitors as selective anti-malarial agents using ligand based drug design |
McKay PB, Peters MB, Carta G, Flood CT, Dempsey E, Bell A, Berry C, Lloyd DG, Fayne D. |
2011 |
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Role of lithium ordering in the LixTiO2 anatase -> titanate phase transition |
Morgan, B. J. and Watson, G. W. |
2011 |
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Spatial correlations in polydisperse, frictionless, two-dimensional packings |
O'Donovan CB and Möbius ME |
2011 |
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Multiple indices of diffucion identifies white matter damage in mild cognitive imapirment and Alzheimer's disease |
O'Dwyer L, Lamberton F, Bokde AL, Ewers M, Faluyi YO, Tanner C, Mazoyer B, O'Neill D, Bartley M, Collins DR, Coughlan T, Prvulovic D, Hamepl H |
2011 |
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Poxvirus A46 protein binds to TIR domain-containing Mal/TIRAP via an a-helical sub-domain |
Oda S, Franklin E, Khan AR |
2011 |
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Structural insights into dissimilatory sulfite reductases: structure of desulforubidin from Desulfomicrobium norvegicum |
Oliveira TF, Franklin E, Alfonso JP, Khan AR, Oldham NJ, Pereira IAC, Archer M |
2011 |