Affiliation:
1. Department of Chemistry, Yale University, New Haven, CT 06520, USA.
Abstract
Simulating Surfaces
Although modern computational chemistry can often match or even exceed experimental accuracy in modeling gas phase reactions, the surface-bound processes involved in most practical catalysis pose a substantially greater challenge to theory (see the Perspective by
Hasselbrink
).
Díaz
et al.
(p.
832
) show that a modification to standard density functional methods can predict reaction barrier heights to within 1 kilocalorie per mole for the widely studied dissociative adsorption of dihydrogen on copper. In a complementary study,
Shenvi
et al.
(p.
829
) apply an efficient algorithmic framework to model transitions among multiple electronic states at a metal surface and successfully account for the complex dependence of nitric oxide scattering on the small molecule's vibrations and rotations.
Publisher
American Association for the Advancement of Science (AAAS)
Cited by
188 articles.
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