Browsing by Author "Vásquez Espinal, Alejandro"

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    • Boron avoids cycloalkane-like structures in the LinBnH2n series 
      Vásquez Espinal, Alejandro; Torres Vega, Juan; Alvarez Thon, Luis; Fuentealba Rosas, Patricio; Islas, Rafael; Tiznado, William (Royal Society of Chemestry, 2016)
      The stability of the LinBnH2n (n = 3-6) series was analyzed using quantum chemical calculations, and it was found that cyclic isomers are not energetically favored. This is different to what happens in their organic ...
    • Cluster assembled silicon-lithium nanostructures: a nanowire confined inside a carbon nanotube 
      Orellana, Walter; Pino Ríos, Ricardo; Yánez, Osvaldo; Vásquez Espinal, Alejandro; Peccati, Francesca; Contreras García, Julia; Cárdenas, Carlos; Tiznado, William (Frontiers Media, 2021)
      We computationally explore an alternative to stabilize one-dimensional (1D) silicon-lithium nanowires (NWs). The Li12Si9 Zintl phase exhibits the NW 1 ∞[Li6Si5], combined with Y-shaped Si4 structures. Interestingly, ...
    • Insights into the hydrogen dissociation mechanism on lithium edge-decorated carbon rings and graphene nanoribbon 
      Vásquez Espinal, Alejandro; Pino Ríos, Ricardo; Fuentealba Rosas, Patricio; Orellana, Walter; Tiznado, William (Elsevier, 2016)
      The purpose of this study is to show that H-2 is easily dissociated on lithium edge decorated carbon systems to form strong C-H and Li-H bonds. This mechanism has not been considered in previous studies where these kinds ...
    • Theobroma cacao L. compounds: Theoretical study and molecular modeling as inhibitors of main SARS-CoV-2 protease 
      Yáñez Osses, Osvaldo Andrés; Osorio, Manuel Isaías; Areche Medina, Carlos Alberto; Vásquez Espinal, Alejandro; Bravo, Jéssica; Sandoval Aldana, Angélica; Pérez Donoso, José M.; González Nilo, Fernando Danilo; Matos, María Joao; Osorio, Edison; García Beltrán, Olimpo José; Tiznado Vásquez, William Artemio (Elsevier, 2021)
      Cocoa beans contain antioxidant molecules with the potential to inhibit type 2 coronavirus (SARS-CoV-2), which causes a severe acute respiratory syndrome (COVID-19). In particular, protease. Therefore, using in silico ...