Growing Fragmented Potentials for Gas-Surface Reactions: The Reaction between Hydrogen Atoms and Hydrogen-Terminated Silicon (111)
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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|Source:||Journal of Physical Chemistry C|
|01_Frankcombe_Growing_Fragmented_Potentials_2012.pdf||2.03 MB||Adobe PDF||Request a copy|
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