Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms-Reference-Cited by-同舟云学术

Quantifying Uncertainties in Solvation Procedures for Modeling Aqueous Phase Reaction Mechanisms

Published:2021-01-04 Issue:1 Volume:125 Page:154-164
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Maldonado Alex M.¹,Hagiwara Satoshi²,Choi Tae Hoon¹,Eckert Frank³,Schwarz Kathleen⁴,Sundararaman Ravishankar⁵^ORCID,Otani Minoru²,Keith John A.¹^ORCID

Affiliation:

1. Department of Chemical and Petroleum Engineering, University of Pittsburgh, Pittsburgh, Pennsylvania 15261, United States

2. National Institute of Advanced Industrial Science and Technology (AIST), 1-1-1 Umezono, Tsukuba 305-8568, Japan

3. Dassault Systèmes Deutschland GmbH, Imbacher Weg 46, 51379 Leverkusen, Germany

4. Material Measurement Laboratory, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, United States

5. Department of Materials Science and Engineering, Rensselaer Polytechnic Institute, Troy, New York 12180, United States

Funder

Ministry of Education, Culture, Sports, Science and Technology

Division of Chemical, Bioengineering, Environmental, and Transport Systems

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.0c08961

Reference94 articles.

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5. Special Pair Dance and Partner Selection: Elementary Steps in Proton Transport in Liquid Water

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