Browsing by Author "Tiznado, William"

Now showing items 1-7 of 7

    • 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, ...
    • In silico study of coumarins and quinolines derivatives as potent inhibitors of sars-cov-2 main protease 
      Yáñez, Osvaldo; Osorio, Manuel Isaías; Uriarte, Eugenio; Areche Medina, Carlos Alberto; Tiznado, William; Pérez Donoso, José M.; García Beltrán, Olimpo José; González Nilo, Fernando Danilo (Frontiers Media, 2021)
      The pandemic that started in Wuhan (China) in 2019 has caused a large number of deaths, and infected people around the world due to the absence of effective therapy against coronavirus 2 of the severe acute respiratory ...
    • 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 ...
    • Persistent planar tetracoordinate carbon in global minima structures of silicon-carbon clusters 
      Leyva Parra, Luis; Inostroza, Diego; Yáñez Osses, Osvaldo; Cruz, Julio César; Garza, Jorge; García, Víctor; Tiznado, William (MDPI, 2022)
      Recently, we reported a series of global minima whose structures consist of carbon rings decorated with heavier group 14 elements. Interestingly, these structures feature planar tetracoordinate carbons (ptCs) and result ...
    • Sigma-pi separation of the electron localization function and aromaticity 
      Santos, J. C.; Tiznado, William; Contreras Ramos, Renato; Fuentealba Rosas, Patricio (2004)
      The electron localization function (ELF) has been separated in its sigma and pi components. The topological analysis of the new ELFsigma and ELFpi functions has been used to quantify the concept of resonance. The highest ...
    • Structure prediction using reactivity descriptors 
      Pino Ríos, Ricardo; Yáñez, Osvaldo; Inostroza, Diego; Báez Grez, Rodrigo; Cárdenas Valencia, Carlos Alberto; Tiznado, William (Elsevier, 2023)
      This chapter reviews different approaches proposed to use a local descriptor, the Fukui function, and a global descriptor, the chemical potential, to guide the exploration of the potential energy surface of clusters and ...