International Journal of Computational and Theoretical Chemistry

Volume 4, Issue 3, November 2016

  • Analysis of N-tert-Butoxy-Carboynl Anyhydride Formation Using Molecular Simulation

    Estella Judith Salamula, Misael Silas Nadiye-Tabbiruka

    Issue: Volume 4, Issue 3, November 2016
    Pages: 14-20
    Received: 29 October 2016
    Accepted: 05 December 2016
    Published: 23 December 2016
    DOI: 10.11648/j.ijctc.20160403.11
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    Abstract: Three dimensional structures of peptides: A, AG, AGA, AGAG and their cyclisation structures such as A-Cl, AG-Cl and their NCAs’ were drawn into a computer. Properties such as distance, angles, state surfaces were obtained and optimized to find the potential energy surface (PES), using a Gaussian program. These values were used to simulate the react... Show More
  • Theoretical Study of CH4 Adsorption and C-H Bond Activation of CH4 on Metal Ad-atom of M@M (111) (M=Ni, Pd, Pt, Cu, Ag, Au)

    Tetsuya Ohkawa, Kei Kuramoto

    Issue: Volume 4, Issue 3, November 2016
    Pages: 21-30
    Received: 29 November 2016
    Accepted: 08 December 2016
    Published: 10 January 2017
    DOI: 10.11648/j.ijctc.20160403.12
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    Abstract: We have investigated the CH4 adsorption and the C-H bond breaking activation on the metal ad-atom of M@M (111) (M=Ni, Pd, Pt, Cu, Ag, Au) and M@M (111)/H (covered by hydrogen atoms) 3 and 1-layer surfaces (4-type surfaces) using spin-polarized Density Functional Theory (DFT). We find that the adsorption energies of methane are related to the d-band... Show More
  • First Principles Study of CO Adsorption on Atomic Pd Supported on Metal Oxide Surfaces (ZrO2 (110), MgO(100), CeO2(110))

    Tetsuya Ohkawa, Kei Kuramoto

    Issue: Volume 4, Issue 3, November 2016
    Pages: 31-40
    Received: 15 December 2016
    Accepted: 30 December 2016
    Published: 17 January 2017
    DOI: 10.11648/j.ijctc.20160403.13
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    Abstract: We have performed density functional theory (DFT) quantum periodic calculations to investigate the interaction between atomic Pd and oxide surfaces of ZrO2(110), MgO(100), and CeO2(110). In this calculation, Pd adsorption energy on the surface oxygen atom sites of those oxide surfaces correlated with the position of the d electron density center of... Show More