Showing 1–20 of 117 results
/ Date/ Name
Feb 2, 2011Microscopic Origins of Electron and Hole Stability in ZnOAug 1, 2018Quick-start guide for first-principles modelling of semiconductor interfacesAug 20, 2020Perovskite-Inspired Materials for Photovoltaics -- From Design to DevicesSep 3, 2016Phonon anharmonicity, lifetimes and thermal transport in CH$_3$NH$_3$PbI$_3$ from many-body perturbation theoryAug 1, 2017Spontaneous Octahedral Tilting in the Cubic Inorganic Caesium Halide Perovskites CsSnX$_3$ and CsPbX$_3$ (X = F, Cl, Br, I)Dec 22, 2014Ferroelectric Materials for Solar Energy Conversion: Photoferroics RevisitedSep 24, 2013Oxidation of GaN: An ab initio thermodynamic approachJun 30, 2022Band Versus Polaron: Charge Transport in Antimony ChalcogenidesApr 29, 2022Band gap opening from displacive instabilities in layered covalent-organic frameworks $^†$Jan 29, 2011Multi-component Transparent Conducting Oxides: Progress in Materials ModellingNov 27, 2014Self-regulation mechanism for charged point defects in hybrid halide perovskitesJun 29, 2016Direct Observation of Dynamic Symmetry Breaking above Room Temperature in Methylammonium Lead Iodide PerovskiteNov 1, 2017Dynamic Symmetry Breaking and Spin Splitting in Metal Halide PerovskitesFeb 19, 2016Free energy of ligand removal in the metal-organic framework UiO-66Nov 30, 2025Crystalyse: a multi-tool agent for materials designMar 6, 2024Illuminating the property space in crystal structure prediction using Quality-Diversity algorithmsJan 23, 2014Electronic chemical potentials of porous metal-organic frameworksOct 31, 2018Finding a junction partner for candidate solar cell absorbers enargite and bournonite from electronic band and lattice matchingSep 28, 2015Solid-state chemistry of glassy antimony oxidesAug 14, 2017Slow cooling of hot polarons in halide perovskite solar cells