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First-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, Peter Darwin Iza Toapanta, Peter Iza, Yosslen R. ArayFuentes:googlescopusThermodynamic 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, Peter Darwin Iza Toapanta, Samantha SamaniegoFuentes:googlescopusStability of finite subspaces in density functional theory: Application to simple atoms
ArticleAbstract: We examine the validity of the first Hohenberg-Kohn theorem, namely, the one-to-one relationship betPalabras claves:finite basis set, first HK theorem, Hilbert space, subspacesAutores:Dick Zambrano Salinas, Eduardo V. Ludeña, Fernando Javier Torres, Luis Rincon, Peter Darwin Iza Toapanta, Peter Iza, Y. CarrilloFuentes:googlescopusNon-Born–Oppenheimer electron, nuclear and nuclear–electron second-order density matrices for exactly solvable four-particle model system
ArticleAbstract: Properties of the non-Born–Oppenheimer two-matrix are examined for four-particle systems of the CoulPalabras claves:density functional theory, Few body systems, Reduced density matrix, Two-matrixAutores:Dick Zambrano Salinas, Eduardo V. Ludeña, Mauricio Heriberto Cornejo, Peter Darwin Iza Toapanta, Peter IzaFuentes:googlescopus