Improved indicator algorithms for tracking a hydrated proton as a local structural defect in Grotthuss diffusion in aqueous solutions-Reference-Cited by-同舟云学术

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Improved indicator algorithms for tracking a hydrated proton as a local structural defect in Grotthuss diffusion in aqueous solutions

Published:2021-12 Issue: Volume:784 Page:139121
ISSN:0009-2614
Container-title:Chemical Physics Letters
language:en
Short-container-title:Chemical Physics Letters

Author:

Talachutla Sahitya,Bhat Shamik,Duster Adam W.,Lin Hai

Funder

University of Colorado Denver

National Science Foundation

National Institutes of Health

Camille and Henry Dreyfus Foundation

Research Corporation for Science Advancement

Publisher

Elsevier BV

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Reference34 articles.

1. The Grotthuss mechanism;Agmon;Chem. Phys. Lett.,1995

2. Proton transfer 200 years after von Grotthuss: Insights from ab initio simulations;Marx;ChemPhysChem,2006

3. A statistical mechanical theory of proton transport kinetics in hydrogen-bonded networks based on population correlation functions with applications to acids and bases;Tuckerman;J. Chem. Phys.,2010

4. Microscopic description of acid–base equilibrium;Grifoni;Proc. Natl. Acad. Sci.,2019

5. Tautomeric equilibrium in condensed phases;Grifoni;J. Chem. Theory Comput.,2020

Cited by 5 articles. 订阅此论文施引文献订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Reshaping the QM Region On-the-Fly: Adaptive-Shape QM/MM Dynamic Simulations of a Hydrated Proton in Bulk Water;Journal of Chemical Theory and Computation;2024-04-26

2. QM/MM Methods;ACS In Focus;2023-12-12

3. Adaptive-Partitioning Multilayer Dynamics Simulations: 2. Implementations of the Permuted and Interpolated Adaptive-Partitioning Gradients;The Journal of Physical Chemistry A;2023-11-21

4. Tracking the Delocalized Proton in Concerted Proton Transfer in Bulk Water;Journal of Chemical Theory and Computation;2023-01-11

5. Grotthuss Molecular Dynamics Simulations for Modeling Proton Hopping in Electrosprayed Water Droplets;Journal of Chemical Theory and Computation;2022-05-11

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