Showing 1 - 20 results of 27 for search '"computational chemistry"', query time: 0.07s Refine Results
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    Computation of Vertex Degree-Based Molecular Descriptors of Hydrocarbon Structure by Zeeshan Saleem Mufti, Rukhshanda Anjum, Ayesha Abbas, Shahbaz Ali, Muhammad Afzal, Ashraful Alam

    Published 2022-01-01
    “…The prognostication of physical, chemical, and biological attributes of organic compounds is an important and still unsolved problem of computational chemistry. Topological index is the tool to predict the physicochemical properties such as boiling point, melting point, density, viscosity, and polarity of organic compounds. …”
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    DFT Studies of Caffeic Acid Antioxidant: Molecular Orbitals and Composite Reactivity Maps Correlation with Photophysical Characteristics and Photochemical Stability by M. S. A. Abdel-Mottaleb

    Published 2016-01-01
    “…This paper describes experimentally verifiable computational chemistry results of the environmentally benign caffeic acid (CA) antioxidant. …”
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    Hydrolysis Reactions of p-Nitrophenyl Trifluoroacetate and S-Ethyl Trifluorothioacetate by Jack B. Suggs, Joshua J. Melko

    Published 2025-01-01
    “…Here, we used computational chemistry and experimental kinetics to investigate a model thioester molecule S-ethyl trifluorothioacetate, and extended work on a previously characterized ester p-nitrophenyl trifluoroacetate. …”
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