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Royal Society of Chemistry, Physical Chemistry Chemical Physics, 37(21), p. 20595-20605, 2019

DOI: 10.1039/c9cp02593f

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Accelerated computation of free energy profile at ab initio quantum mechanical/molecular mechanical accuracy via a semi-empirical reference potential. II. Recalibrating semi-empirical parameters with force matching

Journal article published in 2019 by Xiaoliang Pan ORCID, Pengfei Li, Jingzhi Pu, Ye Mei ORCID, Yihan Shao ORCID, Junming Ho ORCID
This paper was not found in any repository, but could be made available legally by the author.
This paper was not found in any repository, but could be made available legally by the author.

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Abstract

An efficient and accurate reference potential simulation protocol is proposed for producing ab initio quantum mechanical/molecular mechanical (AI-QM/MM) quality free energy profiles for chemical reactions in a solvent or macromolecular environment.