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journal contribution posted on 2025-05-05, 05:15 authored by J Ho, Haibo YuHaibo Yu, Y Shao, M Taylor, J Chen Despite the success and widespread use of QM/MM methods in modeling (bio)chemically important processes, their accuracy is still not well understood. A key reason is because these methods are ultimately approximations to direct QM calculations of very large systems, which are impractical to perform in most cases.
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