most citedQTPIE: Charge Transfer with Polarization Current Equalization. A fluctuating charge model with correct asymptotics

6 citations · 6 across the 3 of their papers we have counts for

collaborators
Showing physics.chem-phShow all

2 papers · 1 filter

physics.chem-ph2008

Size-extensive polarizabilities with intermolecular charge transfer in a fluctuating-charge model

Jiahao Chen, Todd J Martinez

Fluctuating-charge models have been used to model polarization effects in molecular mechanics methods. However, they overestimate polarizabilities in large systems. Previous attemp…

physics.chem-ph2008★ 6 cited

QTPIE: Charge Transfer with Polarization Current Equalization. A fluctuating charge model with correct asymptotics

Jiahao Chen, Todd J. Martínez

Polarization and charge transfer are important effects which are difficult to describe using conventional force fields. Charge equilibration models can include both of these effect…