Partial Atomic Charges, Dipole Moments and Electrostatic Potentials
ABSTRACT Partial atomic charges are indispensable tools in chemistry, materials science, and atomic‐scale modeling of materials, yet they are not uniquely defined. In this work, we introduce a new charge‐assignment model—the Dipole‐Projected Overlap Density (DPOD) charges—and assess it systematically against several ot...