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Zhen Huang
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2025 / Journal article

Isotropic Periodic Sum for Polarizable Gaussian Multipole Model

Zhen Huang, Xiongwu Wu, Ray Luo

Journal of Chemical Theory and Computation 21(8), 4040–4050

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An isotropic-periodic-sum treatment of Gaussian multipoles, validated against PME for polarizable molecular simulations.

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A Density-Consistent, Finite van der Waals Potential from Gaussian Atomic DensitiesDEGAUSS: A Novel Softcore Force Field Using Double Exponential van der Waals and Gaussian Charge for Molecular Dynamics Simulations I: Theory and ValidationIsotropic Periodic Sum for Polarizable Gaussian Multipole ModelPerformance Tuning of Polarizable Gaussian Multipole Model in Molecular Dynamics SimulationsOptimal Scheme to Achieve Energy Conservation in Induced Dipole Models
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