The nonlocal density -functional analysis of potential energy surfaces
Nonlocal density-functional theory has been applied to two chemical reaction systems of engineering interest, the HO2 system and the CH 2O2 system, in order to better understand the relative roles of different levels of density-functional theory in exploring complete reactive pathways, to explore th...
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| Language: | ENG |
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ScholarWorks@UMass Amherst
2000
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| Online Access: | https://scholarworks.umass.edu/dissertations/AAI9960769 |