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Listar Artículos (Química Física) por autor "Cruz Hernández, Norge"
Mostrando ítems 1-11 de 11
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Ab initio group model potentials including electron correlation effects
Cruz Hernández, Norge; Fernández Sanz, Javier (AIP Publishing, 2000-10)A method for determination of ab initio group model potentials, with the intention of describing the effects of a whole ...
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Copper-nitroxide based breathing crystals: a unified mechanism of gradual magnetostructural transition supported by quantum chemistry calculations
Sánchez de Armas, María Rocío; Cruz Hernández, Norge; Jiménez Calzado, Carmen (Royal Society of Chemistry, 2019)The molecular magnets Cu(hfac)2LR based on copper(II) and pyrazolyl-substituted nitronyl nitroxide radicals LR exhibit ...
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Effect of on-site Coulomb repulsion term U on the band-gap states of the reduced rutile (110) TiO2 surface
Jiménez Calzado, Carmen; Cruz Hernández, Norge; Fernández Sanz, Javier (American Physical Society, 2008)We present a study concerning the effect of the on site d-d Coulomb interaction energy U on the band-gap states of ...
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Electronic Structure and Magnetic Interactions in the Radical Salt [BEDT-TTF]2[CuCl4]
Jiménez Calzado, Carmen; Rodríguez García, Bárbara; Galán Mascarós, José Ramón; Cruz Hernández, Norge (American Chemical Society, 2018)The magnetic behavior and electric properties of the hybrid radical salt [BEDT-TTF]2[CuCl4] have been revisited through ...
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Hybrid Perovskite, CH3NH3PbI3, for Solar Applications: An Experimental and Theoretical Analysis of Substitution in A and B Sites
Sánchez Coronilla, Antonio; Navas Pineda, Francisco Javier; Gallardo Bernal, Juan Jesús; Martín Fernández, Elisa Isabel; Santos Martínez, Desirée de los; Cruz Hernández, Norge; Alcántara Puerto, Rodrigo; Hidalgo Toledo, José; Fernández Lorenzo, Concha (Hindawi, 2017)The effect of the incorporation of into the CH3 sites of the tetragonal perovskite CH3NH3PbI3 is analysed. Also, how it ...
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Interaction of Pd with α-Al2O3(0001): A case study of modeling the metal-oxide interface on complex substrates
Gomes, José R. B.; Illas, Francesc; Cruz Hernández, Norge; Márquez Cruz, Antonio Marcial; Fernández Sanz, Javier (American Physical Society, 2002)The Pd/α-Al2O3(0001) interface at low Pd coverage has been studied by a variety of theoretical methods and models at this ...
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Interaction potentials from periodic density-functional theory calculations: Molecular-dynamics simulations of Au clusters deposited on the TiN (001) surface
Cruz Hernández, Norge; Fernández Sanz, Javier (AIP Publishing, 2005-12)Molecular-dynamics simulations of gold particles deposited on a TiN 001 surface have been accounted for through classical ...
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Mechanism of Cu deposition on the α−Al2O3 (0001) surface
Fernández Sanz, Javier; Cruz Hernández, Norge (American Physical Society, 2005-01-14)The growth mechanism of the Cu/α−Al2O3 (0001) interface is studied by first-principles molecular-dynamics simulations as ...
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On the difficulties of present theoretical models to predict the oxidation state of atomic Au adsorbed on regular sites of CeO2(111)
Branda, María Marta; Castellani, Norberto J.; Grau-Crespo, Ricardo; Leeuw, Nora H. de; Cruz Hernández, Norge; Fernández Sanz, Javier; Neyman, Konstantin M.; Illas, Francesc (AIP Publishing, 2009-09)The electronic structure and oxidation state of atomic Au adsorbed on a perfect CeO2(111) surface have been investigated ...
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Surface model and exchange-correlation functional effects on the description of Pd/α-Al2O3(0001)
Gomes, José R. B.; Illas, Francesc; Cruz Hernández, Norge; Fernández Sanz, Javier; Wander, A.; Harrison, Nicholas M. (AIP Publishing, 2002-01)The interaction of Pd with the Al-terminated α-Al2O3(0001) surface has been investigated using an embedded cluster model ...
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The constrained space orbital variation analysis for periodic ab initio calculations
Cruz Hernández, Norge; Zicovich-Wilson, Claudio Marcelo; Fernández Sanz, Javier (AIP Publishing, 2006-05)The constrained space orbital variation (CSOV) method for the analysis of the interaction energy has been implemented in ...