International Journal of Computational and Theoretical Chemistry

Volume 12, Issue 1, June 2024

  • Research Article

    A DFT/TD-DFT Study of the Influence of Anchoring Group and Internal Acceptor of Benzocarbazole-based D-A´-π-A Dyes for DSSCs

    Hanane Etabti*, Asmae Fitri, Adil Touimi Benjelloun, Mohammed Benzakour, Mohammed Mcharfi

    Issue: Volume 12, Issue 1, June 2024
    Pages: 1-9
    Received: 3 December 2023
    Accepted: 15 January 2024
    Published: 29 April 2024
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    Abstract: Great attention is being shifted to Dye-sensitized solar cells because of their structural and electronic tunability, high performance, and low cost compared to conservative photovoltaic devices. In this work, the DFT/B3LYP/6-31G(d,p) and TD-DFT/mPW9PW91/6-31G(d,p) levels of theory are applied to the theoretical study of a new class of benzocarbazo... Show More
  • Research Article

    Stability and Reactivity of Two Benzimidazole Hydrazide-Hydrazone Compounds: A Theoretical Study by DFT Method

    Amon Benjamine Assoma*, Affoué Lucie Bede, Patrick-Armand Achi, Siomenan Coulibali

    Issue: Volume 12, Issue 1, June 2024
    Pages: 10-17
    Received: 15 April 2024
    Accepted: 8 May 2024
    Published: 24 May 2024
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    Abstract: This work contributes to theoretical chemistry’s knowledge of benzimidazole-hydrazide-hydrazone. Indeed, hydrazides-hydrazones-benzimidazoles have shown anticancer, antibacterial, antiparasitic activities, and many other activities. A benzimidazole-hydrazide-hydrazone compound can exhibit four conformers: E/Z synperiplanar (Esp, Zsp) and E/Z antipe... Show More
  • Methodology Article

    Automation of the Ad Hoc Approach for Derandomization of Proteins: A Tutorial for Undergraduates in Molecular Sciences

    Adewale Olamoyesan

    Issue: Volume 12, Issue 1, June 2024
    Pages: 18-23
    Received: 24 May 2024
    Accepted: 15 June 2024
    Published: 27 June 2024
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    Abstract: Data analysis and manipulation software are vulnerable to user error during data processing and computations take considerable time when handling huge data and multiple repetitive tasks. These problems are usually mitigated by creating an app to repeat any given task reproducibly any number of times. This paper discusses the development of app that... Show More