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Updated: Sep 10, 2025

Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
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Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis

Published on: March 29, 2016

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周期的密度関数理論のための制限された核電子軌道法:Si (001) 表面上のH2化学吸収への適用

Songrui Liu1,2, Jianhang Xu2, Yosuke Kanai2,3

  • 1College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China.

The Journal of chemical physics
|August 26, 2025
PubMed
まとめ

核量子効果をシミュレーションに含めるための 新しい計算方法である 制約された核電子軌道密度関数理論 (cNEO-DFT) を開発しました この方法は,これらの量子効果が表面上の化学反応にどのように影響するかを正確にモデル化します.

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Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics10:52

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

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Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics13:58

Probing C84-embedded Si Substrate Using Scanning Probe Microscopy and Molecular Dynamics

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