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Updated: May 12, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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A Unified Computational Framework for Polymer Self-Consistent Field and Density-Functional Theories

Jiawei Zhang1, Baohui Li1, Qiang Wang2

  • 1School of Physics, Nankai University, No. 94 Weijin Rd., Tianjin 90001, P. R. China.

Journal of Chemical Theory and Computation
|May 9, 2025
PubMed

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