D. Marx, E.S. Fois, et al.
International Journal of Quantum Chemistry
The structures of small water clusters (up to 8 molecules) have been studied using gradient-corrected density functional theory and ab initio molecular dynamics. For smaller clusters (3, 4 and 6 molecules) ring structures were found to be the most stable, while for octamers three-dimensional structures are lower in energy. All our results are in good agreement with existing HF-based calculations. We have also calculated the hydrogen stretching frequencies for the dimer and trimer. © 1993.
D. Marx, E.S. Fois, et al.
International Journal of Quantum Chemistry
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Physical Review B
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Physica B: Physics of Condensed Matter
I. Åtich, R. Car, et al.
Physical Review Letters