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Updated: Jul 16, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
Published on: April 8, 2020
Predictions of the properties of water from first principles
Robert Bukowski1, Krzysztof Szalewicz, Gerrit C Groenenboom
1Department of Physics and Astronomy, University of Delaware, Newark, DE 19716, USA.
Abstract:
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.
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