The DOI matches its Crossref record; 2 of the 2 references it cites were found in a registry or an index.
Concerted Hydrogen-Bond Dynamics in the Transport Mechanism of the Hydrated Proton: A First-Principles Molecular Dynamics Study
Abstract
First-principles molecular dynamics calculations performed in a fully converged basis set are used to reveal new details about the mechanism of the anomalous proton-transport process in water, a fundamental question dating back over 200 years. By separating actual structural diffusion from simple rattling events, wherein a proton shuttles forth and back in a hydrogen bond, it is found that the former are driven by a concerted mechanism in which hydronium begins to accept a hydrogen bond from a donor water molecule while the proton-receiving water molecule simultaneously loses one of its acceptor hydrogen bonds. The kinetics of the process are found to be in good agreement with recent experiments.
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Citations
Cites
Kreuer, K.-D., Paddison, S. J., Spohr, E., & Schuster, M. (2004) · Chemical Reviews · doi:10.1021/cr020715f · Cited by 2,187
Proton Transfer 200 Years after von Grotthuss: Insights from Ab Initio Simulations
Marx, D. (2006) · ChemPhysChem · doi:10.1002/cphc.200600128 · Cited by 920
Cited by
Proton Transport in Metal–Organic Frameworks
Lim, D.-W., & Kitagawa, H. (2020) · Chemical Reviews · doi:10.1021/acs.chemrev.9b00842 · Cited by 689
The mechanism of proton conduction in phosphoric acid
Vilčiauskas, L., Tuckerman, M. E., Bester, G., Paddison, S. J., & Kreuer, K.-D. (2012) · Nature Chemistry · doi:10.1038/nchem.1329 · Cited by 586
Self-citationUltrafast 2D IR spectroscopy of the excess proton in liquid water
Thämer, M., De Marco, L., Ramasesha, K., Mandal, A., & Tokmakoff, A. (2015) · Science · doi:10.1126/science.aab3908 · Cited by 361
Effect of Ions on H-Bond Structure and Dynamics at the Quartz(101)–Water Interface
DelloStritto, M. J., Kubicki, J. D., & Sofo, J. O. (2016) · Langmuir · doi:10.1021/acs.langmuir.6b01719 · Cited by 55
Metadata
- Authors
- Berkelbach, T. C., Lee, H.-S., & Tuckerman, M. E.
- Venue
- Physical Review Letters
- Publisher
- American Physical Society (APS)
- Published
- 2009-11-30
- Volume
- 103
- Issue
- 23
- Pages
- 238302-238302
- ISSN
- 0031-9007 (ISSN-L)
- 1079-7114
- OpenAlex
- W2039517674
- Cited by
- 229
- References
- 2
- FWCI
- 7.81
- Type
- journal article
- Language
- en
- Open access
- closed
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- Berkelbach, T. C., Lee, H.-S., & Tuckerman, M. E. (2009). Concerted Hydrogen-Bond Dynamics in the Transport Mechanism of the Hydrated Proton: A First-Principles Molecular Dynamics Study. Physical Review Letters. https://doi.org/10.1103/physrevlett.103.238302
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