Clemson UniversityTigerPrints 5-2007 Adaptive Treatment of van der Waals Interactions in Empirical Bond-Order Potentials with Application to Junction Formation in Carbon Nanotubes Aibing
Trang 1Clemson University
TigerPrints
5-2007
Adaptive Treatment of van der Waals Interactions
in Empirical Bond-Order Potentials with
Application to Junction Formation in Carbon
Nanotubes
Aibing Liu
Clemson University, aliu@clemson.edu
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Recommended Citation
Liu, Aibing, "Adaptive Treatment of van der Waals Interactions in Empirical Bond-Order Potentials with Application to Junction
Formation in Carbon Nanotubes" (2007) All Dissertations 50.
https://tigerprints.clemson.edu/all_dissertations/50
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