Browsing by Author Skelton, JM

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Showing results 1 to 16 of 16
Publication DateTitleAuthor(s)
30-Sep-2016A general forcefield for accurate phonon properties of metal-organic frameworksBristow, JK; Skelton, JM; Svane, KL; Walsh, A; Gale, JD
10-Aug-2016Anharmonicity in the High-Temperature Cmcm Phase of SnSe: Soft Modes and Three-Phonon InteractionsSkelton, JM; Burton, LA; Parker, SC; Walsh, A; Kim, C-E, et al
14-Jun-2016Band Alignments, Valence Bands, and Core Levels in the Tin Sulfides SnS, SnS2, and Sn2S3: Experiment and TheoryWhittles, TJ; Burton, LA; Skelton, JM; Walsh, A; Veal, TD, et al
18-Mar-2016Computational materials design of crystalline solidsButler, KT; Frost, JM; Skelton, JM; Svane, KL; Walsh, A
13-Oct-2016Computational screening of all stoichiometric inorganic materialsDavies, DW; Butler, KT; Jackson, AJ; Morris, A; Frost, JM, et al
9-Nov-2015Crystal structure optimisation using an auxiliary equation of stateJackson, AJ; Skelton, JM; Hendon, CH; Butler, KT; Walsh, A
21-Sep-2016Direct observation of dynamic symmetry breaking above room temperature in methylammonium lead iodide perovskiteBeecheri, AN; Semonin, OE; Skelton, JM; Frost, JM; Terban, MW, et al
11-Dec-2015Electronic and optical properties of single crystal SnS2: an earth-abundant disulfide photocatalystBurton, LA; Whittles, TJ; Hesp, D; Linhart, WM; Skelton, JM, et al
29-Jan-2015Electronic excitations in molecular solids: bridging theory and experimentSkelton, JM; Da Silva, EL; Crespo-Otero, R; Hatcher, LE; Raithby, PR, et al
5-May-2016Free Energy of Ligand Removal in the Metal-Organic Framework UiO-66Bristow, JK; Svane, KL; Tiana, D; Skelton, JM; Gale, JD, et al
14-Aug-2015Influence of the exchange-correlation functional on the quasi-harmonic lattice dynamics of II-VI semiconductorsSkelton, JM; Tiana, D; Parker, SC; Togo, A; Tanaka, I, et al
16-Oct-2015Lattice dynamics and vibrational spectra of the orthorhombic, tetragonal, and cubic phases of methylammonium lead iodideBrivio, F; Frost, JM; Skelton, JM; Jackson, AJ; Weber, OJ, et al
15-Aug-2016Observation of a re-entrant phase transition in the molecular complex tris(μ<inf>2</inf>-3,5-diisopropyl-1,2,4-triazolato-κ<sup>2</sup> N <sup>1</sup>:N <sup>2</sup>)trigold(I) under high pressureWoodall, CH; Christensen, J; Skelton, JM; Hatcher, LE; Parlett, A, et al
8-Dec-2016Phonon anharmonicity, lifetimes, and thermal transport in CH3NH3PbI3 from many-body perturbation theoryWhalley, LD; Skelton, JM; Frost, JM; Walsh, A
12-Jul-2016Suppression of lattice thermal conductivity by mass-conserving cation mutation in multi-component semiconductorsShibuya, T; Skelton, JM; Jackson, AJ; Yasuoka, K; Togo, A, et al
7-Apr-2015Vibrational spectra and lattice thermal conductivity of kesterite-structured Cu2ZnSnS4 and Cu2ZnSnSe4Skelton, JM; Jackson, AJ; Dimitrievska, M; Wallace, SK; Walsh, A