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Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water
Abstract
We present a new parametrization of the flexible, polarizable Thole-type model for water [J. Chem. Phys. 116, 5115 (2002); J. Phys. Chem. A 110, 4100 (2006)], with emphasis in describing the vibrational spectra of both water clusters and liquid water. The new model is able to produce results of similar quality with the previous versions for the structures and energetics of water clusters as well as structural and thermodynamic properties of liquid water evaluated with classical and converged quantum statistical mechanical atomistic simulations. At the same time it yields accurate redshifts for the OH vibrational stretches of both water clusters and liquid water.
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Computer Simulation of Liquids
Allen, M. P., & Tildesley, D. J. (2017) · doi:10.1093/oso/9780198803195.001.0001 · Cited by 20,945
Cited by
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Vega, C., & Abascal, J. L. F. (2011) · Physical Chemistry Chemical Physics · doi:10.1039/c1cp22168j · Cited by 991
Medders, G. R., Babin, V., & Paesani, F. (2014) · Journal of Chemical Theory and Computation · doi:10.1021/ct5004115 · Cited by 435
Symmetry-Adapted Machine Learning for Tensorial Properties of Atomistic Systems
Grisafi, A., Wilkins, D. M., Csányi, G., & Ceriotti, M. (2018) · Physical Review Letters · doi:10.1103/physrevlett.120.036002 · Cited by 309
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
Accurate molecular polarizabilities with coupled cluster theory and machine learning
Wilkins, D. M., Grisafi, A., Yang, Y., Lao, K. U., DiStasio, R. A., & Ceriotti, M. (2019) · Proceedings of the National Academy of Sciences · doi:10.1073/pnas.1816132116 · Cited by 204
Metadata
- Authors
- Fanourgakis, G. S., & Xantheas, S. S.
- Venue
- The Journal of Chemical Physics
- Publisher
- AIP Publishing
- Published
- 2008-02-21
- Volume
- 128
- Issue
- 7
- Pages
- 074506-074506
- ISSN
- 0021-9606 (ISSN-L)
- 1089-7690
- OpenAlex
- W2008435912
- Cited by
- 383
- References
- 1
- FWCI
- 16.44
- Type
- journal article
- Language
- en
- Open access
- closed
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- CoChat. (2026). Citation check: Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water. https://app.cochat.ai/papers/10.1063/1.2837299
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- Fanourgakis, G. S., & Xantheas, S. S. (2008). Development of transferable interaction potentials for water. V. Extension of the flexible, polarizable, Thole-type model potential (TTM3-F, v. 3.0) to describe the vibrational spectra of water clusters and liquid water. The Journal of Chemical Physics. https://doi.org/10.1063/1.2837299
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Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
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