Física de nanomateriales electrónicos
Daresbury Laboratory
Warrington, Reino UnidoPublicacions en col·laboració amb investigadors/es de Daresbury Laboratory (9)
2015
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Surface morphology of CuFeS2: The stability of the polar (112)/(112¯) surface pair SURFACE MORPHOLOGY of CuFeS2: The ... CHEN, MALLIA, MARTÍNEZ-CASADO, and HARRISON
Physical Review B - Condensed Matter and Materials Physics, Vol. 92, Núm. 15
2014
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Approaching an exact treatment of electronic correlations at solid surfaces: The binding energy of the lowest bound state of helium adsorbed on MgO(100)
Physical Review B - Condensed Matter and Materials Physics, Vol. 89, Núm. 20
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Diffraction of helium on MgO(100) surface calculated from first-principles
Physical Chemistry Chemical Physics, Vol. 16, Núm. 39, pp. 21106-21113
2011
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Ab initio calculation of the MgO(100) interaction with He and Ne: A HF + MP2 and HF + MP2(B3LYP) comparison
Chemical Communications, Vol. 47, Núm. 42, pp. 11630-11632
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An alternative approach for the calculation of correlation energy in periodic systems: A hybrid MP2(B3LYP) study of the He-MgO(100) interaction
Chemical Communications, Vol. 47, Núm. 15, pp. 4385-4387
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He-atom scattering from MgO(100): Calculating diffraction peak intensities with a semi ab initio potential
Physical Chemistry Chemical Physics, Vol. 13, Núm. 32, pp. 14750-14757
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Periodic quantum mechanical simulation of the He-MgO(100) interaction potential
Journal of Chemical Physics, Vol. 134, Núm. 1
2006
2005
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Site multiplicity of rare earth ions in III-nitrides
Materials Research Society Symposium Proceedings