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Cited by 438

The DOI matches its Crossref record; 205 of the 205 references it cites were found in a registry or an index.

Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions

Open access
Cisneros, Gerardo Andrés, Wikfeldt, Kjartan Thor, Ojamäe, Lars, Lu, Jibao, Xu, Yao, Torabifard, Hedieh, Bartók, Albert P., Csányi, Gábor, Molinero, Valeria, Paesani, Francesco·2016·Chemical Reviews
DOI 10.1021/acs.chemrev.5b00644
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Abstract

Almost 50 years have passed from the first computer simulations of water, and a large number of molecular models have been proposed since then to elucidate the unique behavior of water across different phases. In this article, we review the recent progress in the development of analytical potential energy functions that aim at correctly representing many-body effects. Starting from the many-body expansion of the interaction energy, specific focus is on different classes of potential energy functions built upon a hierarchy of approximations and on their ability to accurately reproduce reference data obtained from state-of-the-art electronic structure calculations and experimental measurements. We show that most recent potential energy functions, which include explicit short-range representations of two-body and three-body effects along with a physically correct description of many-body effects at all distances, predict the properties of water from the gas to the condensed phase with unprecedented accuracy, thus opening the door to the long-sought "universal model" capable of describing the behavior of water under different conditions and in different environments.

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Crossref · 10.1021/acs.chemrev.5b00644

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Metadata

Authors
Cisneros, G. A., Wikfeldt, K. T., Ojamäe, L., Lu, J., Xu, Y., Torabifard, H., Bartók, A. P., Csányi, G., Molinero, V., & Paesani, F.
Venue
Chemical Reviews
Publisher
American Chemical Society (ACS)
Published
2016-05-17
Volume
116
Issue
13
Pages
7501-7528
ISSN
  • 0009-2665 (ISSN-L)
  • 1520-6890
DOI
10.1021/acs.chemrev.5b00644
OpenAlex
W2397139855
Cited by
438
References
205
FWCI
2.10
Type
journal article
Language
en
Open access
hybrid

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CoChat. (2026). Citation check: Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions. https://app.cochat.ai/papers/10.1021/acs.chemrev.5b00644
The paper
Cisneros, G. A., Wikfeldt, K. T., Ojamäe, L., Lu, J., Xu, Y., Torabifard, H., Bartók, A. P., Csányi, G., Molinero, V., & Paesani, F. (2016). Modeling Molecular Interactions in Water: From Pairwise to Many-Body Potential Energy Functions. Chemical Reviews. https://doi.org/10.1021/acs.chemrev.5b00644

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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.