density functional theory
Sign in to saveAlso known as DFT
computational quantum mechanical modelling method to investigate the electronic structure
Research
102,246 papers- Density Functional Theory in the Prediction of Mutagenicity: A Perspective.Chemical research in toxicology · 2021
- Density functional theory studies of the antioxidants-a review.Journal of molecular modeling · 2021
- Applications of density functional theory in COVID-19 drug modeling.Drug discovery today · 2022
- Density functional theory (DFT) studies of vanadium-titanium based selective catalytic reduction (SCR) catalysts.Journal of environmental sciences (China) · 2020
- Conceptual density functional theory in drug discovery: an overview.Journal of molecular modeling · 2025
via PubMed
Wikidata facts
- Instance of
- algorithm
- Subclass of
- computational chemistry
- Image
- C60 isosurface.png
Show 5 more facts
- computes solution to
- ground state
- short name
- DFT
- topic's main category
- Category:Density functional theory
- studied by
- quantum chemistry
- Stack Exchange tag
- physics.stackexchange.com/tags/density-functional-theory
via Wikidata · CC0