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Advances in Quantum Chemistry(1)
International Journal of Quantum Chemistry(1)
Revista Mexicana de Ingeniera Quimica(1)
The Kinetic Energy Pauli Enhancement Factor and Its Role in Determining the Shell Structure of Atoms and Molecules
Book PartAbstract: We deal with different representations of the noninteracting kinetic energy functional for the purpoPalabras claves:density functional theory, Enhancement factor, Kinetic energy functional, Kohn–Sham, Pauli functional, Shell structureAutores:Darío E. Arroyo, Edison Salazar, Eduardo V. Ludeña, Jorge VallejoFuentes:scopusThe Liu-Parr power series expansion of the Pauli kinetic energy functional with the incorporation of shell-inducing traits: Atoms
ArticleAbstract: An approximate expression for the Pauli kinetic energy functional Tp is advanced in terms of the LiuPalabras claves:density functional theory, Enhancement factor, Kinetic energy functional, Kohn-Sham, Pauli functionalAutores:Darío E. Arroyo, Edison Salazar, Eduardo V. Ludeña, Karasiev V.V., Mauricio Heriberto CornejoFuentes:scopusThermodynamic stability of promoted niobium sulfide catalyst for hydrodesulfurization: A dft study
ArticleAbstract: Density functional theory calculations of single-layer models of niobium sulfide catalysts promotedPalabras claves:Canonical Potential, DFT, HDS, Niobium Sulfide Catalysts, Promotor effectAutores:Alba Beatriz Vidal, Alejandro Martiz, Darío E. Arroyo, Dick Zambrano Salinas, Eduardo V. Ludeña, Haci Baykara, Mauricio Heriberto Cornejo, P. Iza, Samantha SamaniegoFuentes:scopus