https://www.selleckchem.com/pr....oducts/tolebrutinib-
Constructing accurate, high-dimensional molecular potential energy surfaces (PESs) for polyatomic molecules is challenging. Reproducing kernel Hilbert space (RKHS) interpolation is an efficient way to construct such PESs. However, RKHS interpolation is computationally most effective when the input energies are available on a regular grid. Thus, the number of reference energies required can become very large even for pentaatomic systems making such an approach computationally prohibitive when using high-level electronic st
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