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
Author:
Affiliation:
1. Department of Chemistry
2. Graduate School of Science
3. Kyushu University
4. Fukuoka
5. Japan
6. Graduate School of Pure and Applied Sciences
7. University of Tsukuba
8. Tsukuba
9. Center for Computational Sciences
Abstract
A scheme for quantitatively computing the acid dissociation constant of hydrated molecules is proposed based on 3D-RISM-SCF and LFC methods.
Funder
Ministry of Education, Culture, Sports, Science and Technology
Toyota Physical and Chemical Research Institute
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy
Link
http://pubs.rsc.org/en/content/articlepdf/2018/CP/C8CP04354J
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