Structure and dynamics of heterogeneous molecular systems
Although current classical force fields describe homogeneous single-componentsystems fairly well, they do not represent the response of an individual molecule's electronic structure to its local environment with enough detail to reliably predict atomic motions in interfacial regions such as a s...
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| Format: | Others |
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Scholar Commons
2006
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| Online Access: | http://scholarcommons.usf.edu/etd/2680 http://scholarcommons.usf.edu/cgi/viewcontent.cgi?article=3679&context=etd |