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Science 7 April 2006:
Vol. 312. no. 5770, pp. 64 - 65
DOI: 10.1126/science.1124924

Perspectives

CHEMISTRY:
Chemistry in a Computer: Advancing the in Silico Dream

Alec M. Wodtke

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.


The author is in the Department of Chemistry and Biochemistry, University of California, Santa Barbara, CA 93106, USA. E-mail: wodtke{at}chem.ucsb.edu

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Science. ISSN 0036-8075 (print), 1095-9203 (online)