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Updated: Oct 2, 2025

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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The comparative study of structural, electronic, and optical properties of hydrogen peroxide and its dihydrate under

Wen-Shuo Yuan1, Kun-Ming Zhang1, Yun-Dan Gan2

  • 1Bond and Band Engineering Group, School of Physical Science and Technology, Southwest Jiaotong University, Chengdu, 610031, People's Republic of China.

Journal of Molecular Modeling
|February 28, 2022
PubMed

Keywords:
First-principle calculationsHydrogen peroxide (H2O2)Hydrogen peroxide dihydrate (H6O4)Pressure

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