PerspectiveChemistry

Throwing Tetrahedral Dice

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Science  30 Jan 2004:
Vol. 303, Issue 5658, pp. 634-636
DOI: 10.1126/science.1094001

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Summary

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.