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Updated: Jan 6, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Accurate Chemical Reaction Modeling on a Noisy Intermediate-Scale Quantum Computer with an Active Space-Based

Xiongzhi Zeng1, Huili Zhang2, Shizheng Zhang1

  • 1State Key Laboratory of Precision and Intelligent Chemistry, University of Science and Technology of China, Hefei 230026, China.

The Journal of Physical Chemistry Letters
|November 1, 2025
PubMed

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