Growing Fragmented Potentials for Gas-Surface Reactions: The Reaction between Hydrogen Atoms and Hydrogen-Terminated Silicon (111)
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Frankcombe, Terry
Collins, Michael
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American Chemical Society
Abstract
Systematic molecular fragmentation of nonconducting crystals has been combined with modified Shepard interpolation to develop an automated procedure to study the dynamics of gas-surface reactions. Any level of molecular electronic structure theory can be
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Journal of Physical Chemistry C
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Book Title
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Restricted until
2037-12-31