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Updated: Jun 28, 2025

In situ FTIR Spectroscopy as a Tool for Investigation of Gas/Solid Interaction: Water-Enhanced CO2 Adsorption in UiO-66 Metal-Organic Framework
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In situ FTIR Spectroscopy as a Tool for Investigation of Gas/Solid Interaction: Water-Enhanced CO2 Adsorption in UiO-66 Metal-Organic Framework

Published on: February 1, 2020

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自相一致的反应场 (SCRF) 方法适用于在可逆过程中对同位素分离因子的DFT估计

Satoshi Yanase1, Yoshikazu Kikawada1, Takao Oi1

  • 1Department of Materials and Life Sciences, Faculty of Science and Technology, Sophia University, Tokyo, Japan.

Isotopes in environmental and health studies
|April 10, 2024
PubMed
概括

DFT-SCRF方法准确计算了同位素的丰富度. 它的适用性取决于分子间相互作用和同位素效应的大小,为不同的场景推特定的模型.

关键词:
一个和性.密度函数理论 (DFT) 是指密度函数理论.的同位素是的同位素.同位素效应是同位素效应.这是一个可逆的过程可逆的过程.自相一致的反应场 (SCRF)分离因子的分离因子理论上的理论理论理论理论.

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