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International Journal of Quantum Chemistry(2)
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Providing theoretical insight into the role of symmetry in the photoisomerization mechanism of a non-symmetric dithienylethene photoswitch
ArticleAbstract: Dithienylethene (DTE) molecular photoswitches have shown to be excellent candidates in the design ofPalabras claves:Autores:Edison Salazar, Faraji S., Reinink S.Fuentes:scopusStudy of some simple approximations to the non-interacting kinetic energy functional
ArticleAbstract: Within the framework of density functional theory, a study of approximations to the enhancement factPalabras claves:density functional theory, Enhancement factor, Kinetic energy functional, Kohn–Sham formalismAutores:Edison Salazar, Eduardo V. Ludeña, Karasiev V.V., Mauricio Heriberto Cornejo, Pedro F. GuarderasFuentes:scopusThe 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:scopusTheoretical study of cyclohexadiene/hexatriene photochemical interconversion using spin-Flip time-Dependent density functional theory
ArticleAbstract: The photochemical interconversion between 1,3-cyclohexadiene (CHD) and all-cis-hexatriene (cZc-HT) iPalabras claves:conical intersection, electrocyclic reactions, minimum-energy crossing point, Photochemistry, spin-FlipAutores:Edison Salazar, Faraji S.Fuentes:scopus