Throwing Tetrahedral Dice

See allHide authors and affiliations

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

You are currently viewing the summary.

View Full Text

Log in to view the full text

Log in through your institution

Log in through your institution


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.