🌐EnglishEnglishBahasa IndonesiaDeutschEspañolFrançaisItalianoNederlandsPolskiPortuguêsSvenskaTiếng ViệtTürkçeРусскийالعربيةفارسی한국어中文日本語EntityQ1048589· pop 31· linked from 522 articlesdensity functional theoryAlso known as DFTcomputational quantum mechanical modelling method to investigate the electronic structureResearch102,246 papersDensity Functional Theory in the Prediction of Mutagenicity: A Perspective.Chemical research in toxicology · 2021Density functional theory studies of the antioxidants-a review.Journal of molecular modeling · 2021Applications of density functional theory in COVID-19 drug modeling.Drug discovery today · 2022Density functional theory (DFT) studies of vanadium-titanium based selective catalytic reduction (SCR) catalysts.Journal of environmental sciences (China) · 2020Conceptual density functional theory in drug discovery: an overview.Journal of molecular modeling · 2025via PubMedWikidata factsImageC60 isosurface.pngSources (4)Available in 29 languagesEspañolFrançaisDeutsch中文日本語РусскийPortuguêsItalianoالعربيةConnectionsphase changeEntitycondensed matter physicsEntityCategoriesDensity functional theoryElectronic structure methods