A Constant-pH Hybrid Monte Carlo Method with a Configuration-Selection Scheme Using the Zero Energy Difference Condition: Elucidation of Molecular Diffusivity Correlated with a pH-Dependent Solvation Shell-Reference-Cited by-同舟云学术

A Constant-pH Hybrid Monte Carlo Method with a Configuration-Selection Scheme Using the Zero Energy Difference Condition: Elucidation of Molecular Diffusivity Correlated with a pH-Dependent Solvation Shell

Published:2021-01-21 Issue:2 Volume:17 Page:1030-1044
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Kitamura Yukichi¹,Nagaoka Masataka¹²³⁴^ORCID

Affiliation:

1. Graduate School of Informatics, Nagoya University, Furo-cho, Chikusa-ku, Nagoya 464-8601, Japan

2. Core Research for Evolutional Science and Technology, Japan Science and Technology Agency, Honmachi, Kawaguchi 332-0012, Japan

3. Elements Strategy Initiative for Catalysts and Batteries (ESICB), Kyoto University, Katsura, Nishikyo-ku, Kyoto 615-8520, Japan

4. Future Value Creation Research Center, Graduate School of Informatics, Nagoya University, Chikusa-ku, Furo-cho, Nagoya, Aichi 464-8601, Japan

Funder

Ministry of Education, Culture, Sports, Science and Technology

Core Research for Evolutional Science and Technology

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00939

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