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Extending density functional theory with near chemical accuracy beyond pure water

Chemistry

Extending density functional theory with near chemical accuracy beyond pure water

S. Song, S. Vuckovic, et al.

Discover groundbreaking research by Suhwan Song, Stefan Vuckovic, Youngsam Kim, Hayoung Yu, Eunji Sim, and Kieron Burke that enhances the SCAN approximation for accurate biosimulations of pure water and biomolecular interactions. This innovative HF-r²SCAN-DC4 method captures weak dispersion forces, crucial for understanding noncovalent interactions, improving the reliability of simulations in complex biological environments.

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