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N - arXiv
Jun 23, 2008 ... Unlike most other fluctuating-charge models, QTPIE is formulated in terms of charge-transfer variables and pairwise electronegativities, not ....
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16, female, Burlington, VT harrysgrl: 12, female, Appleton, MN. QTpie: 30, male, Chicago, IL tyl 989: 15, female, Naperville, IL paperboy: 41, male, Beaverton, OR..
Open Babel Documentation
Oct 26, 2010 ... API classes (OBAlign, OBConformerSearch) and plugins (the QEq and QTPIE charge models, the conformer operation) will not be available..
PDF only - arXiv
transfer with polarization current equilibration (QTPIE) model, which solves this problem by introducing distance–dependent electronegativities. A graph– ....
QTPIE: Charge Transfer with Polarization Current Equalization. A ...
Sep 11, 2006 ... The QTPIE method is based on charge transfer variables (as opposed to atomic charges) and correctly treats asymptotic behavior near..