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Science 2 March 2007:
Vol. 315. no. 5816, pp. 1249 - 1252
DOI: 10.1126/science.1136371
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Reports

Predictions of the Properties of Water from First Principles

Robert Bukowski,1 Krzysztof Szalewicz,1 Gerrit C. Groenenboom,2 Ad van der Avoird2

A force field for water has been developed entirely from first principles, without any fitting to experimental data. It contains both pairwise and many-body interactions. This force field predicts the properties of the water dimer and of liquid water in excellent agreement with experiments, a previously elusive objective. Precise knowledge of the intermolecular interactions in water will facilitate a better understanding of this ubiquitous substance.

1 Department of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA.
2 Theoretical Chemistry, Institute for Molecules and Materials, Radboud University Nijmegen, Toernooiveld 1, 6525 ED Nijmegen, Netherlands.

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THIS ARTICLE HAS BEEN CITED BY OTHER ARTICLES:
Intermolecular Potentials.
A. J. Stone (2008)
Science 321, 787-789
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