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Updated: Jun 25, 2025

In Situ Monitoring of Diffusion of Guest Molecules in Porous Media Using Electron Paramagnetic Resonance Imaging
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In Situ Monitoring of Diffusion of Guest Molecules in Porous Media Using Electron Paramagnetic Resonance Imaging

Published on: September 2, 2016

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该eXact积分简化了时间依赖密度函数理论 (XsTD-DFT).

Marc de Wergifosse1,2, Stefan Grimme2

  • 1Theoretical Chemistry Group, Molecular Chemistry, Materials and Catalysis Division (MOST), Institute of Condensed Matter and Nanosciences, Université Catholique de Louvain, Place Louis Pasteur 1, B-1348 Louvain-la-Neuve, Belgium.

The Journal of chemical physics
|May 28, 2024
PubMed
概括

一种新的计算方法,eXact积分简化时间依赖密度函数理论 (XsTD-DFT),准确地预测分子性质. 这种无参数的方法大大降低了大型系统的计算成本,使化学领域的应用更广泛.

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