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• W4223970835 endingPage "629" @default.
• W4223970835 startingPage "603" @default.
• W4223970835 abstract "After reviewing problematic cases for traditional fixed charge, atomic dipole-polarized force fields, and machine-learned model force fields, we discuss the ACKS2 (atom-condensed Kohn–Sham equations; approximated at second order) alternative. ACKS2 provides an ab initio approach to force-field development and solves some of the issues associated with previous electronegativity equalization methods for charge transfer and polarization. Some challenges for future researchers are mentioned." @default.
• W4223970835 created "2022-04-19" @default.
• W4223970835 creator A5032670273 @default.
• W4223970835 date "2022-04-15" @default.
• W4223970835 modified "2023-10-16" @default.
• W4223970835 title "Charge Transfer and Polarization in Force Fields: An<i>Ab Initio</i>Approach Based on the (Atom‐Condensed) Kohn–Sham Equations, Approximated by Second‐Order Perturbation Theory About the Reference Atoms (ACKS2)" @default.
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