Browsing by Author Kearley, GJ

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Issue DateTitleAuthor(s)
2-Feb-2011Ab initio determination of the structure of the ferroelectric phase of SrTi18O3Bartkowiak, M; Kearley, GJ; Yethiraj, M; Mulders, AM
1-May-2012Ab initio parametrized polarizable force field for rutile-type SnO2Miiller, W; Kearley, GJ; Ling, CD
6-Feb-2015Adsorption of CO2 and CD4 in UiO-66: a combination of neutron diffraction and modellingChevreau, H; Laing, W; Kearley, GJ; Duyker, SG; D’Alessandro, DM; Peterson, VK
7-Nov-2012Alkali metal dynamics in the β-pyrochlores A0s206 (A = K, Rb, Cs) and their prospects as thermoelectric materialsShoko, E; Peterson, VK; Kearley, GJ
2009Analysis of neutron-scattering data using atomistic modelling methodsKearley, GJ; Avdeev, M
Mar-2009Anomalous lattice parameter increase in alkali earth aluminium substituted tungsten defect pyrochloresThorogood, GJ; Kennedy, BJ; Peterson, VK; Elcombe, MM; Kearley, GJ; Hanna, JV; Luca, V
Sep-2007Atomistic model of DNA: phonons and base-pair openingMerzel, F; Fontaine-Vive, F; Johnson, MR; Kearley, GJ
23-Aug-2008Cation order/disorder and local structures in alkaline earth pyrochloresThorogood, GJ; Kennedy, BJ; Peterson, VK; Elcombe, MM; Kearley, GJ; Hanna, JV
1-Oct-2012Central-atom size effects on the methyl torsions of group XIV tetratolylsNg, MCC; Harper, JB; Stampfl, APJ; Kearley, GJ; Rols, S; Stride, JA
27-Jan-2009Collagen and component polypeptides: low frequency and amide vibrations.Fontaine-Vive, F; Merzel, F; Johnson, MR; Kearley, GJ
2-Apr-2015Concentration-dependent binding of CO2 and CD4 in UiO-66 (Zr)Chevreau, H; Liang, WB; Kearley, GJ; Duyker, SG; D'Alessandro, DM; Peterson, VK
3-Feb-2010Copper selenide: soft phonon modes and superionic phase transitionDanilkin, SA; Yethiraj, M; Kearley, GJ
May-2009Coupled Li1+/Nb5+ and O2-/F- ordering on the Na and Cl sites of the average NaCl structure of Li4NbO4FNorén, L; Withers, RL; Goossens, DJ; Elcombe, MM; Kearley, GJ
Mar-2010Density functional calculations of potential energy surface and charge transfer integrals in molecular triphenylene derivative HAT(6)Zbiri, M; Johnson, MR; Kearley, GJ; Mulder, FM
14-Feb-2011Density functional modelling of silicate and aluminosilicate dimerisation solution chemistryWhite, CE; Provis, JL; Kearley, GJ; Riley, DP; van Deventer, JSJ
22-Apr-2011Direct view on nanoionic proton mobilityChan, WK; Haverkate, LA; Borghols, WJH; Wagemaker, M; Picken, SJ; van Eck, ERH; Kentgens, APM; Johnson, MR; Kearley, GJ; Mulder, FM
22-Nov-2010Dispersive kinetics in discotic liquid crystalsKruglova, O; Mulder, FM; Kearley, GJ; Picken, SJ; Stride, JA; Paraschiv, I; Zuilhof, H
23-May-2016Driving forces for the phase transition of CuQ2-TCNQ molecular crystalsYu, DH; Kearley, GJ; Liu, G; Mole, RA; McIntyre, GJ; Tao, X
Jan-2010Dynamical transition in a large globular protein: macroscopic properties and glass transitionKealley, CS; Sokolova, AV; Kearley, GJ; Kemner, E; Russina, M; Faraone, A; Hamilton, WA; Gilbert, EP
Jan-2011The effect of host relaxation and dynamics on guest molecule dynamics in H2/tetrahydrofuran-hydratePeterson, VK; Shoko, E; Kearley, GJ