# Advancing the Frontiers: Contemporary Achievements and Future Directions in Density Functional Theory Calculations

**Authors:** Aleksandr S. Kazachenko, Noureddine Issaoui

PMC · DOI: 10.3390/molecules31040676 · Molecules · 2026-02-15

## Full-text entities

- **Diseases:** DFT (MESH:D001851), injury to (MESH:D014947)
- **Chemicals:** CO2 (MESH:D002245), ice (MESH:D007053), saxitoxin (MESH:D012530), hydrogen (MESH:D006859), pyrophyllite (MESH:C049037), sulfur (MESH:D013455), ZIF-8 (-), urea (MESH:D014508), boron oxide (MESH:C042168), beta-butyrolactone (MESH:C013426), ammonium sulfamate (MESH:C005741), copper (MESH:D003300), oxygen (MESH:D010100), favipiravir (MESH:C462182), beryllium (MESH:D001608), gold (MESH:D006046), metal (MESH:D008670), thione (MESH:D013871), thiamine hydrochloride (MESH:C000712172)
- **Species:** Homo sapiens (human, species) [taxon 9606]

## Full text

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## References

105 references — full list in the complete paper: https://tomesphere.com/paper/PMC12943286/full.md

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Source: https://tomesphere.com/paper/PMC12943286