COMPUTATIONAL MODELING AS A STRATEGIC TOOL FOR PROMOTING THE PRINCIPLES OF GREEN CHEMISTRY

• DOI: https://doi.org/10.22533/at.ed.569112531037

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• Abstract: Density Functional Theory (DFT) is one of the most relevant methods in computational quantum chemistry, used to study the electronic structure of molecular and solid systems based on electronic density. Originating from the theorems of Hohenberg and Kohn (1964) and consolidated by the Kohn-Sham method (1965), DFT revolutionized chemical modeling by reducing dependence on the wave function, simplifying calculations, and making them less computationally costly. This paper addresses the fundamental principles of DFT, its applications in docking studies, QSAR/QSPR, and green chemistry, as well as its current limitations compared to ab initio methods. DFT has proven to be a versatile tool, capable of assisting in yield estimation, toxicity prediction, and the development of more sustainable products, aligning with the goals of modern chemistry and the need to reduce environmental impacts and laboratory risks