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Molecular-dynamics study of atomic motions in water
Abstract
Using a flexible version of a rigid-molecule model of water we have analyzed the velocity autocorrelation functions to investigate the effect of the liquid milieu on the high-frequency internal modes of molecular motion. The calculations have been made at 1 g ${\mathrm{cm}}^{\mathrm{\ensuremath{-}}3}$ and at 250, 325, and 375 K. Good agreement with experimentally determined pair correlations has also been found.
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Citations
Cited by
Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Lyubartsev, A. P., & Laaksonen, A. (1995) · Physical Review E · doi:10.1103/physreve.52.3730 · Cited by 852
Levitt, M., Hirshberg, M., Sharon, R., Laidig, K. E., & Daggett, V. (1997) · The Journal of Physical Chemistry B · doi:10.1021/jp964020s · Cited by 561
Izvekov, S., Parrinello, M., Burnham, C. J., & Voth, G. A. (2004) · The Journal of Chemical Physics · doi:10.1063/1.1739396 · Cited by 441
Metadata
- Authors
- Toukan, K., & Rahman, A.
- Venue
- Physical Review B
- Publisher
- American Physical Society (APS)
- Published
- 1985-03-01
- Volume
- 31
- Issue
- 5
- Pages
- 2643-2648
- ISSN
- 0163-1829 (ISSN-L)
- OpenAlex
- W2067970470
- Cited by
- 798
- References
- 0
- FWCI
- 4.53
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Molecular-dynamics study of atomic motions in water. https://app.cochat.ai/papers/10.1103/physrevb.31.2643
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- Toukan, K., & Rahman, A. (1985). Molecular-dynamics study of atomic motions in water. Physical Review B. https://doi.org/10.1103/physrevb.31.2643
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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.