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Updated: May 23, 2025

Author Spotlight: Magnetometric Characterization of Intermediates in the Solid-State Electrochemistry of Redox-Active Metal-Organic Frameworks
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Published on: June 9, 2023

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固态化学的福岛功能和福岛潜力:应用于表面反应性.

Nicolás F Barrera1,2, Javiera Cabezas-Escares1,2, Francisco Muñoz1,2

  • 1Departamento de Física, Facultad de Ciencias, Universidad de Chile, Santiago Casilla 635, Chile.

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

本研究解决了使用概念密度函数理论 (c-DFT) 计算扩展系统的化学反应性描述器的挑战. 它提出了福井函数和潜力计算的可靠方法,对于表面化学和异质催化是至关重要的.

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