227 citations · 391 across the 20 of their papers we have counts for
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Theory and applications of fluctuating-charge models
Jiahao Chen
Fluctuating-charge models are computationally efficient methods of treating polarization and charge-transfer phenomena in molecular mechanics and classical molecular dynamics simul…
A note on the role of charge conservation in electronegativity equalization and its implications for the translational symmetries of electrostatic properties in fluctuating-charge models
Jiahao Chen, Todd J. Martínez
An analytical solution of fluctuating-charge models using Gaussian elimination allows us to isolate the contribution of charge conservation effects in determining the charge distri…
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…
The dissociation catastrophe in fluctuating-charge models and its implications for the concept of atomic electronegativity
Jiahao Chen, Todd J Martinez
We have recently developed the QTPIE (charge transfer with polarization current equilibration) fluctuating-charge model, a new model with correct dissociation behavior for nonequil…
A unified theoretical framework for fluctuating-charge models in atom-space and in bond-space
Jiahao Chen, Todd J. Martínez
Our previously introduced QTPIE (charge transfer with polarization current equilibration) model (J. Chen and T. J. Martinez, Chem. Phys. Lett. 438, 315 (2007)) is a fluctuating-cha…
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…