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Updated: May 9, 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

Published on: April 12, 2019

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DFT-CES2:基于量子力学的嵌入,用于固体-液体接口的平均场QM/MM

Taehwan Jang1, Seung-Jae Shin2, Hyung-Kyu Lim3

  • 1Department of Chemistry, Korea Advanced Institute of Science and Technology (KAIST), Yuseong-gu, Daejeon 34141, Republic of Korea.

JACS Au
|May 2, 2025
PubMed
概括

我们开发了DFT-CES2,这是一种新的模拟方法,用于固体-液体接口的原子级细节. 这种方法准确地模拟了界面相互作用,有助于催化和电化学的研究.

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