The DOI matches its Crossref record; 3 of the 3 references it cites were found in a registry or an index.
Molecular-dynamics simulation for a model nonadiabatic proton transfer reaction in solution
Abstract
It is shown how a dynamical theory for proton transfer rates in solution can be implemented in a molecular-dynamics simulation for a model reaction system. The reaction is in the nonadiabatic limit, in which the transfer occurs via quantum tunneling of the proton. The importance of the coupling of the proton to the solvent and to an intramolecular vibration is illustrated, and the simulation results are successfully compared with analytic rate-constant expressions in several limiting regimes.
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Citations
Cites
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Reaction-rate theory: fifty years after Kramers
Hänggi, P., Talkner, P., & Borkovec, M. (1990) · Reviews of Modern Physics · doi:10.1103/revmodphys.62.251 · Cited by 6,154
Dynamics of the dissipative two-state system
Leggett, A. J., Chakravarty, S., Dorsey, A. T., Fisher, M. P. A., Garg, A., & Zwerger, W. (1987) · Reviews of Modern Physics · doi:10.1103/revmodphys.59.1 · Cited by 5,109
Cited by
Electrostatic Basis for Enzyme Catalysis
Warshel, A., Sharma, P. K., Kato, M., Xiang, Y., Liu, H., & Olsson, M. H. M. (2006) · Chemical Reviews · doi:10.1021/cr0503106 · Cited by 1,444
Proton transfer in solution: Molecular dynamics with quantum transitions
Hammes-Schiffer, S., & Tully, J. C. (1994) · The Journal of Chemical Physics · doi:10.1063/1.467455 · Cited by 1,360
Theory of Coupled Electron and Proton Transfer Reactions
Hammes-Schiffer, S., & Stuchebrukhov, A. A. (2010) · Chemical Reviews · doi:10.1021/cr1001436 · Cited by 848
The dynamics of solvation in polar liquids
Maroncelli, M. (1993) · Journal of Molecular Liquids · doi:10.1016/0167-7322(93)80045-w · Cited by 719
Dynamical Contributions to Enzyme Catalysis: Critical Tests of A Popular Hypothesis
Olsson, M. H. M., Parson, W. W., & Warshel, A. (2006) · Chemical Reviews · doi:10.1021/cr040427e · Cited by 289
Metadata
- Authors
- Borgis, D., & Hynes, J. T.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 1991-03-01
- Volume
- 94
- Issue
- 5
- Pages
- 3619-3628
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2051320909
- Cited by
- 333
- References
- 3
- FWCI
- 20.44
- Type
- journal article
- Language
- en
- Open access
- closed
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- Borgis, D., & Hynes, J. T. (1991). Molecular-dynamics simulation for a model nonadiabatic proton transfer reaction in solution. The Journal of Chemical Physics. https://doi.org/10.1063/1.459733
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
