International Journal of Computational and Theoretical Chemistry

Volume 11, Issue 1, December 2023

  • In-silico Studies of Simulated IR Spectra of Some Selected Pyrazolone Compounds

    Kishor Arora

    Issue: Volume 11, Issue 1, December 2023
    Pages: 1-18
    Received: 09 July 2023
    Accepted: 07 August 2023
    Published: 08 September 2023
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    Abstract: Pyrazolone compounds are a class of heterocyclic compounds which have their utility in pharmaceutical / medicinal fields and these compounds were of the interest for studies since past because of this quality. So many references related to the studies of different aspects of such compounds are available in literature which is related to explore the... Show More
  • Research Article

    An Explanation of the Catalpic Acid Low Proportion Through a Theoretical Analysis Performed on the Ricinodendron Heudeulotii

    Boka Robert N’Guessan, Akpa Eugène Essoh, Diakaridja Nikiéma, Koua Oi Koua, Zéphirin Mouloungui, El Hadji Sawaliho Bamba

    Issue: Volume 11, Issue 1, December 2023
    Pages: 19-25
    Received: 21 September 2023
    Accepted: 13 October 2023
    Published: 30 October 2023
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    Abstract: This research focuses on the photochemical activities of Ricinodendron heudeulotii (AKPI) oil, a fatty acid. In general, the latter, a bioactive organic compound, is employed to fight the atherosclerosis, the hypertension, the obesity, or the cancer. Ricinodendron heudeulotii oil contains mainly α-eleostearic acid C18:3c,t,t. This is characterized ... Show More
  • Research Article

    Molecule-Adapted Gaussian Basis Sets Generated in Multi-Parallel Hartree-Fock Scheme

    Tong-Hyok Cha*, Kwang-Jin Ri, Gum-Chol Kim, Yong-Su Pak

    Issue: Volume 11, Issue 1, December 2023
    Pages: 26-33
    Received: 28 October 2023
    Accepted: 16 November 2023
    Published: 29 November 2023
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    Abstract: For a molecule, all atoms are equally shared in several parallel-computers. Firstly, standard atomic Gaussian parameters (centers and exponents) for each atom are atom-independently and -simultaneously re-optimized by minimizing of molecular energy, while its surrounding atoms are kept in standard ones. For all atoms, by replacing re-optimized Gaus... Show More