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Analysis of various quantum mechanical and DFT energy definitions. Application to atomic isoelectronic series
ArticleAbstract: Relations between the quantum mechanical and density functional theory definitions for exchange, excPalabras claves:Correlation energy, density functional theory, Exchange-correlation functionals, Isoelectronic seriesAutores:Eduardo V. Ludeña, Karasiev V.V., Valderrama E.Fuentes:scopusA Finite B-Spline Basis Set for Accurate Diatomic Molecule Calculations
ArticleAbstract: A finite basis set particularly adapted for solving the Hartree-Fock equation for diatomic moleculesPalabras claves:B-spline basis set, Diatomic molecule calculationsAutores:Artemyev A., Eduardo V. Ludeña, Hernandez A.J., Karasiev V.V.Fuentes:scopusCondensed matter theories
BookAbstract: The orientation and physical context of the CMT Series of Workshops have always been cross-disciplinPalabras claves:Autores:Bishop R., Eduardo V. Ludeña, P. IzaFuentes:scopusDealumination and Characterization of Natural Mordenite-Rich Tuffs
ArticleAbstract: The present study evaluates the feasibility of partially dealuminated natural mordenite as a catalysPalabras claves:catalyst support, Dealumination, MordeniteAutores:ARMANDO ADRIANO, Eduardo V. Ludeña, Haci Baykara, Joaquin L. Brito, Mauricio Heriberto CornejoFuentes:scopusFirst-principles study of the nature of niobium sulfide catalyst for hydrodesulfurization in hydrotreating conditions
ArticleAbstract: For the metal-edge of pure NbS2 catalyst mixed with Mo and promoted with V, Fe, Co, and Ni, densityPalabras claves:Autores:Alba Beatriz Vidal, Cecilia A. Paredes, David Santiago Coll, Dick Zambrano Salinas, Eduardo V. Ludeña, Henriquez F., Jímenez D.M., Mauricio Heriberto Cornejo, P. Iza, Peter Iza, Yosslen R. ArayFuentes:googlescopusEffective one-body potential of DFT plus correlated kinetic energy density for two-electron spherical model atoms
ArticleAbstract: For three model problems concerning two-electron spin-compensated ground states with spherical densiPalabras claves:Autores:Eduardo V. Ludeña, March N.H.Fuentes:scopusSemiempirical study of electronic and bonding properties of iron silicide clusters
ArticleAbstract: Molecular orbital calculations of iron, silicon, and iron silicide clusters have been carried out usPalabras claves:Bonding properties, clusters, density of states, Iron silicide, MINDO/SRAutores:Castro G.R., Eduardo V. Ludeña, Hernandez A.J., Rodríguez L., Ruette F.Fuentes:scopusVariational principles for discontinuous wave functions and the independent particle model of electronic structure
ArticleAbstract: Using the variational method advanced by McCavert and Rudge, we obtain the independent particle modePalabras claves:Autores:Eduardo V. LudeñaFuentes:scopusTheoretical explanation of the observed shift in density of states upon hydrogen chemisorption on nickel
ArticleAbstract: We report a calculation, using the MINDO/SR method, of the difference in density of states for a 14-Palabras claves:Autores:Castro G.R., Eduardo V. Ludeña, Hernandez A.J., Ruette F.Fuentes:scopus