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Creators/Authors contains: "Yu, Hayoung"

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  1. ; ; ; ; ; ; ; (, Journal of Chemical Theory and Computation)
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  2. ; ; ; ; ; (, Nature Communications)
    Abstract Density functional simulations of condensed phase water are typically inaccurate, due to the inaccuracies of approximate functionals. A recent breakthrough showed that the SCAN approximation can yield chemical accuracy for pure water in all its phases, but only when its density is corrected. This is a crucial step toward first-principles biosimulations. However, weak dispersion forces are ubiquitous and play a key role in noncovalent interactions among biomolecules, but are not included in the new approach. Moreover, naïve inclusion of dispersion in HF-SCAN ruins its high accuracy for pure water. Here we show that systematic application of the principles of density-corrected DFT yields a functional (HF-r 2 SCAN-DC4) which recovers and not only improves over HF-SCAN for pure water, but also captures vital noncovalent interactions in biomolecules, making it suitable for simulations of solutions. 
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  3. ; ; ; ; (, The Journal of Physical Chemistry Letters)
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