A Polarizable and Transferable Carbon Dioxide Potential for Materials Simulation
Intermolecular potential energy functions for CO2 have been developed from first principles for use in heterogeneous systems, including one with explicit polarization. The intermolecular potentials have been expressed in a transferable form and parameterized from nearly exact electronic structure c...
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| Format: | Others |
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Scholar Commons
2013
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| Online Access: | http://scholarcommons.usf.edu/etd/4832 http://scholarcommons.usf.edu/cgi/viewcontent.cgi?article=6028&context=etd |