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Reverse Engineering Atomic Densities for Charge Model 5 (CM5) to Compute Atomic Properties Beyond Charges.

Farnaz Heidar-Zadeh¹, Omid Hosseinzadeh¹

¹Department of Chemistry, Queen's University, 90 Bader Lane, Kingston, Ontario, K7L-3N6, Canada.

The Journal of Physical Chemistry Letters

|March 2, 2026

Summary

This summary is machine-generated.

Charge Model 5 (CM5) now reconstructs atomic densities for improved property calculations. This novel method enhances the utility of CM5, enabling more comprehensive molecular analysis.

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Area of Science:

Computational Chemistry
Quantum Chemistry
Molecular Modeling

Background:

Charge Model 5 (CM5) refines Hirshfeld charges for charge-dependent properties.
CM5 shows broad applicability, robustness, and stability but lacks atomic densities.
This limitation restricts computing other atomic properties.

Purpose of the Study:

To develop a novel algorithm for reverse-engineering atomic densities from charges.
To apply this algorithm to CM5 using the constrained variational Hirshfeld framework.
To evaluate CM5-consistent atomic properties using reconstructed densities.

Main Methods:

Developed a novel algorithm to reverse-engineer atomic densities.
Leveraged the constrained variational Hirshfeld framework.
Applied the algorithm to CM5 charges.

Main Results:

Successfully reconstructed atomic densities for CM5.
Evaluated a range of CM5-consistent atomic properties.
Demonstrated computational efficiency and broadened CM5 utility.

Conclusions:

The novel approach enables computation of additional atomic properties.
Reconstructed densities enhance the CM5 model's capabilities.
This broadens the scope for molecular interaction analysis.