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    Computation of Heterojunction Parameters at Low Temperatures in Heterojunctions Comprised of n-Type β-FeSi2 Thin Films and p-Type Si(111) Substrates Grown by Radio Frequency Magnetron Sputtering by Phongsaphak Sittimart, Adison Nopparuchikun, Nathaporn Promros

    Published 2017-01-01
    “…Both of the n and ϕb values computed using the TE theory were in agreement with those computed using Cheung’s and Norde’s methods. …”
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    A New Approach for Studying Bond Rupture/Closure of a Spiro Benzopyran Photochromic Material: Reactivity Descriptors Derived from Frontier Orbitals and DFT Computed Electrostatic Potential Energy Surface Maps by M. S. A. Abdel-Mottaleb, Sarah N. Ali

    Published 2016-01-01
    “…This paper focuses on computations technique within the framework of the TD-DFT theory for studying the relationship between structure-properties of reversible conversion of photochromic materials. …”
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