Research Topic · Peer-Reviewed

Density Functional Theory

Density Functional Theory (DFT) is an important and widely used quantum mechanical tool to predict the electronic structure of molecules. It was developed in the early 1970s to improve upon traditional methods of understanding the properties and behavior of molecules. By taking into account the electronic density, i…

Curated from this journal's research 📚 4 peer-reviewed articles cited Cited 159× across the literature 🔖 ISSN 2643-2811 🗓 Reviewed June 2026

Overview

Density Functional Theory (DFT) is an important and widely used quantum mechanical tool to predict the electronic structure of molecules. It was developed in the early 1970s to improve upon traditional methods of understanding the properties and behavior of molecules. By taking into account the electronic density, it provides a more accurate picture of the behavior of molecules than traditional methods which relied on more approximate models. DFT is often used in the fields of chemistry, physics, materials science and engineering, where it is used to study the reaction of molecules to external fields, the structure and reactivity of molecules, and the effects of strong electron correlations. DFT has also become an important tool in the field of drug discovery, where it is used to predict the structure, stability and reactivity of drug candidates.

Research published in this journal

4 peer-reviewed articles, ranked by relevance. Each links to its DOI.

How this research is being cited

The 4 articles above have been cited 159 times in the scholarly literature. Citation data via OpenAlex and Crossref, updated Jun 2026.

A sample of recent works citing this journal's research on Density Functional Theory, linking to each citing work.

Editorial oversight

Curated from peer-reviewed research published in Model Based Research (ISSN 2643-2811).

Journal editorial board
Yoshiaki Kikuchi · Japan Yung-Yao Chen · Taiwan Yang Chen · United States

This page summarises published research for orientation; it is not medical or professional advice.