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Results 1-10 of 22
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Issue DateTitleAuthor(s)
7-Jan-2011Periodic quantum mechanical simulation of the He-MgO(100) interaction potentialMartinez-Casado, R; Mallia, G; Usvyat, D; Maschio, L; Casassa, S, et al
15-Jan-2011Chemistry of defect induced photoluminescence in chalcopyrites: The case of CuAlS2Liborio, LM; Bailey, CL; Mallia, G; Tomic, S; Harrison, NM
1-Jan-2011An alternative approach for the calculation of correlation energy in periodic systems: a hybrid MP2(B3LYP) study of the He-MgO(100) interactionMartinez-Casado, R; Mallia, G; Harrison, NM
7-May-2013A hybrid-exchange density functional study of Ca-doped LaMnO3Korotana, R; Mallia, G; Gercsi, Z; Harrison, NM
9-May-2016A hybrid-exchange density functional study of the bonding and electronic structure in bulk CuFeS2Martínez-Casado, R; Chen, VH; Mallia, G; Harrison, NM
23-Jul-2015Optimizing Oxygen Reduction Catalyst Morphologies from First PrinciplesAhmad, EA; Tileli, V; Kramer, D; Mallia, G; Stoerzinger, KA, et al
19-Jun-2012Comment on "2D Atomic Mapping of Oxidation States in Transition Metal Oxides by Scanning Transmission Electron Microscopy and Electron Energy-Loss Spectroscopy"Ahmad, EA; Mallia, G; Kramer, D; Tileli, V; Kucernak, AR, et al
5-Jul-2012Water adsorption on rutile TiO2(110) for applications in solar hydrogen production: A systematic hybrid-exchange density functional studyPatel, M; Mallia, G; Liborio, L; Harrison, NM
21-Oct-2014Diffraction of helium on MgO(100) surface calculated from first-principlesMartinez-Casado, R; Usvyat, D; Mallia, G; Maschio, L; Casassa, S, et al
1-Jan-2011Ab initio calculation of the MgO(100) interaction with He and Ne: a HF+MP2 and HF+MP2(B3LYP) comparisonMartinez-Casado, R; Mallia, G; Harrison, NM