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Science 30 January 2004:
Vol. 303. no. 5658, pp. 634 - 636
DOI: 10.1126/science.1094001
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Perspectives

CHEMISTRY:
Throwing Tetrahedral Dice

Dominik Marx

Much progress has been made in understanding the structure and behavior of bulk water, but what about interfacial water? In his Perspective, Marx discusses a report in the same issue by Kuo and Mundy that presents a large-scale ab initio computer simulation of the water surface. The results offer valuable insights into how water molecules are oriented and hydrogen-bonded at surfaces, including how electronic properties change as compared to the bulk behavior. According to Marx, now that such large-scale simulations have been shown to be feasible owing to powerful simulation software, these ab initio simulations will become a more widely used tool to study complex molecular systems.

The author is at the Lehrstuhl für Theoretische Chemie, Ruhr-Universität Bochum, 44780 Bochum, Germany. E-mail: dominik.marx{at}theochem.ruhr-uni-bochum.de

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THIS ARTICLE HAS BEEN CITED BY OTHER ARTICLES:
Molecular dynamics modelling of hydrated mineral interlayers and surfaces: structure and dynamics.
R. J. Kirkpatrick, A. G. Kalinichev, and J. Wang (2005)
Mineralogical Magazine 69, 289-308
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Science. ISSN 0036-8075 (print), 1095-9203 (online)