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Updated: Sep 11, 2025

Quantification of Hydrogen Concentrations in Surface and Interface Layers and Bulk Materials through Depth Profiling with Nuclear Reaction Analysis
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Published on: March 29, 2016

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对于核量子效应的周期约束核电子轨道密度功能理论:方法开发和应用于Pt上的吸附

Zehua Chen1, Yang Yang1

  • 1Theoretical Chemistry Institute and Department of Chemistry, University of Wisconsin-Madison, 1101 University Avenue, Madison, Wisconsin 53706, United States.

Journal of chemical theory and computation
|August 11, 2025
PubMed
概括

我们开发了周期性受约束的核电子轨道密度函数理论 (CNEO-DFT),以准确地建模材料中的量子核和电子. 这种方法揭示了新的结合点,并增强了对催化中的流动性的理解.

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Catalytic Reactions at Amine-Stabilized and Ligand-Free Platinum Nanoparticles Supported on Titania During Hydrogenation of Alkenes and Aldehydes12:08

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Atomic Orbitals

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