A computational scheme of pK_a values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme

Physical Chemistry Chemical Physics（2018）

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摘要

A scheme for quantitatively computing the acid dissociation constant of hydrated molecules is proposed based on 3D-RISM-SCF and LFC methods.

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A computational scheme of pKa values based on the three-dimensional reference interaction site model self-consistent field theory coupled with the linear fitting correction scheme