International Journal of Computational and Theoretical Chemistry

Volume 8, Issue 1, June 2020

  • Acceptor/Donor End Capped Phenylene-Thiophene Co-oligomers Toward Efficiencies Organic Electronic Devices

    Abdelkader Hlel, Saber Ghomrasni, Walid Taouali, Kamel Alimi

    Issue: Volume 8, Issue 1, June 2020
    Pages: 1-10
    Received: 11 November 2019
    Accepted: 3 December 2019
    Published: 4 January 2020
    Abstract: In this paper, geometrical (in ground and excited states), electronic, optical and charge transfer properties, (ionization potentials (IP), electron affinities (EA) and HOMO-LUMO gaps (ΔEH-L), as well as the lowest excitation energies (Eex) and reorganization energies) of the phenylene-tiophene oligomers are studied by the density functional theory... Show More
  • Importance of Hydride-Hydride Interaction in the Stabilization of LiH, NaH, KH, LiAlH4, NaAlH4, and Li3AlH6 as Solid-State Systems for Hydrogen Storage

    James Tembei Titah, Franklin Che Ngwa, Mamadou Guy-Richard Kone

    Issue: Volume 8, Issue 1, June 2020
    Pages: 11-18
    Received: 11 December 2019
    Accepted: 24 December 2019
    Published: 7 January 2020
    Abstract: The solid-state structures of LiH, NaH, KH, LiAlH4, NaAlH4 and Li3AlH6 have been explored in details as potential hydrogen-storage materials using computational electron density methods; the full-potential linearized augmented plane wave (FPLAPW) method plus local orbital (FPLAPW+lo) embodied in the WIEN2k package code. Topological analysis of thei... Show More
  • Molecular Dynamics Simulation of Human Pancreatic Lipase and Lipase-colipase Complex: Insight into the Structural Fluctuations and Conformational Changes

    Sikiru Akinyeye Ahmed, Nizakat Ali, Urooj Qureshi, Ruqaiya Khalil, Zaheer-Ul Haq Qasmi

    Issue: Volume 8, Issue 1, June 2020
    Pages: 19-26
    Received: 25 January 2020
    Accepted: 17 February 2020
    Published: 28 February 2020
    Abstract: Although the structure of Human Pancreatic Lipase has been documented through the X-ray crystallography, the knowledge about the molecular rearrangement and dynamic equilibrium in the structure (particularly in the catalytic triad and lid domains) is very scanty. The structural fluctuations and conformational changes undergo by Human Pancreatic Lip... Show More