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Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase
Open accessAbstract
A full-dimensional model of water, HBB2-pol, derived entirely from "first-principles", is introduced and employed in computer simulations ranging from the dimer to the liquid. HBB2-pol provides excellent agreement with the measured second and third virial coefficients and, by construction, reproduces the dimer vibration-rotation-tunneling spectrum. The model also predicts the relative energy differences between isomers of small water clusters within the accuracy of highly correlated electronic structure methods. Importantly, when combined with simulation methods that explicitly include zero-point energy and quantum thermal motion, HBB2-pol accurately describes both structural and dynamical properties of the liquid phase.
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Citations
Cites
The Properties of Water: Insights from Quantum Simulations
Paesani, F., & Voth, G. A. (2009) · The Journal of Physical Chemistry B · doi:10.1021/jp810590c · Cited by 256
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Cited by
Babin, V., Leforestier, C., & Paesani, F. (2013) · Journal of Chemical Theory and Computation · doi:10.1021/ct400863t · Cited by 549
Self-citationMedders, G. R., Babin, V., & Paesani, F. (2014) · Journal of Chemical Theory and Computation · doi:10.1021/ct5004115 · Cited by 435
Self-citationNguyen, T. T., Székely, E., Imbalzano, G., Behler, J., Csányi, G., Ceriotti, M., Götz, A. W., & Paesani, F. (2018) · The Journal of Chemical Physics · doi:10.1063/1.5024577 · Cited by 171
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Metadata
- Authors
- Babin, V., Medders, G. R., & Paesani, F.
- Venue
- The Journal of Physical Chemistry Letters
- Publisher
- American Chemical Society (ACS)
- Published
- 2012-12-06
- Volume
- 3
- Issue
- 24
- Pages
- 3765-3769
- ISSN
- 1948-7185 (ISSN-L)
- OpenAlex
- W2079480651
- Cited by
- 164
- References
- 1
- FWCI
- 7.14
- Type
- journal article
- Language
- en
- Open access
- green
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- Babin, V., Medders, G. R., & Paesani, F. (2012). Toward a Universal Water Model: First Principles Simulations from the Dimer to the Liquid Phase. The Journal of Physical Chemistry Letters. https://doi.org/10.1021/jz3017733
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