BEBOP, a new reactive potential using bond-energy/bond-order relationships
BEBOP is a reactive potential that has been developed for evaluating bond energies based on computed bond orders and populations without explicit consideration of the geometry of the molecule. The use of molecular dynamics to describe chemical reactivity has been limited to relatively small, well-de...
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| Language: | EN |
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ScholarWorks@UMass Amherst
2008
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| Online Access: | https://scholarworks.umass.edu/dissertations/AAI3339556 |