Restrained Proton Indicator in Combined Quantum-Mechanics/Molecular-Mechanics Dynamics Simulations of Proton Transfer through a Carbon Nanotube
Author:
Affiliation:
1. Chemistry Department, CB 194, University of Colorado Denver, Denver, Colorado 80217, United States
Funder
Division of Chemistry
Nvidia
Camille and Henry Dreyfus Foundation
Publisher
American Chemical Society (ACS)
Subject
Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/acs.jpcb.7b06657
Reference72 articles.
1. The Grotthuss mechanism
2. Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations
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5. A polarizable, dissociating molecular dynamics model for liquid water
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