Chemistry in a Computer: Advancing the in Silico Dream

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Science  07 Apr 2006:
Vol. 312, Issue 5770, pp. 64-65
DOI: 10.1126/science.1124924

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Theoretical studies of chemical reactions often make the simplifying assumption that the motion of atoms is not coupled to the motion of their electrons. While this assumption is questioned for reactions on metal surfaces, it is useful for describing hydrogen reactions on platinum.