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    Glossary Density Functional Theory

    computational method to study electronic structure using electron density

    Density Functional Theory (DFT) is a computational quantum mechanical modeling method used to investigate the electronic structure of atoms, molecules, and condensed matter systems. It simplifies the complex many-body problem of interacting electrons by using electron density rather than wave functions, making it a powerful and efficient tool for studying the properties of materials at the atomic level.

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    1. Theoretical investigation of the conformational space of baicalin Journal of Molecular Graphics & Modelling · 2017 · 3 citations
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    8. Application of Polarisable Continuum Modelling to assess Minoxidil solubility in mixed solvents Physics and Chemistry of Liquids · 2022
    9. VIBRATIONAL SPECTROSCOPIC INVESTIGATION AND MOLECULAR STRUCTURE OF A 5α-REDUCTASE INHIBITOR: FINASTERIDE Química Nova · 2020
    10. Advances in mitochondria-centered mechanism behind the roles of androgens and androgen receptor in the regulation of glucose and lipid metabolism Frontiers in endocrinology · 2023
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