International Journal of Computational and Theoretical Chemistry

Volume 9, Issue 1, June 2021

  • Analysis of the Stabilizing Interactions and Thermodynamic Studies in Aluminum-Transition Metal Alloys (Ti, Sc, Mn, Fe) Using Solid-State Electron Density

    James Tembei Titah, Coulibaly Wacothon Karime, Josh McLoud

    Issue: Volume 9, Issue 1, June 2021
    Pages: 1-6
    Received: 9 February 2021
    Accepted: 23 February 2021
    Published: 3 March 2021
    Abstract: The solid-state structures of Aluminum-Transition Metal (Al3TM) Alloys (TM = Ti, Sc, Mn, Fe), have been explored in detail using computational electron density methods. Topological analysis of the electron density in Al3Ti alloys revealed two interesting types of interactions between the atoms in the layered Al3Ti alloy structure lattice; viz. Al-A... Show More
  • The Motion of Ions Confined in a Molecular Channel

    David Antony Morton-Blake

    Issue: Volume 9, Issue 1, June 2021
    Pages: 7-18
    Received: 10 December 2020
    Accepted: 18 December 2020
    Published: 14 May 2021
    Abstract: In order to understand the features governing the motion of ions in a molecular environment the migrational features of Na+ and Cl ions in a molecular channel composed of stacked crown ether 6-CE-18 rings is followed using molecular dynamics, which shows that Na+ is subject to a much greater dynamic hindrance than the Cl ion. The effects of the f... Show More