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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
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
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
16-Apr-2019First principles calculations on the stoichiometric and defective (101) anatase surface and upon hydrogen and H2Pc adsorption: The Influence of electronic exchange and correlation and of basis set approximationsMartinez-Casado, R; Todorovi, M; Mallia, G; Harrison, NM; Perez, R, et al
21-Oct-2015Surface morphology of CuFeS2: The stability of the polar (112)/((112)over-bar) surface pairChen, VH-Y; Mallia, G; Martinez-Casado, R; Harrison, NM
1-Jan-2011He-atom scattering from MgO(100): calculating diffraction peak intensities with a semi ab initio potential.Martinez-Casado, R; Mallia, G; Usvyat, D; Maschio, L; Casassa, S, et al
13-Sep-2018First-principles study of the water adsorption on Anatase(101) as a function of the coverageMartinez-Casado, R; Mallia, G; Harrison, NM; Perez, R