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Updated: Jul 8, 2025

Finite Element Modelling of a Cellular Electric Microenvironment
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在冷密度嵌入理论中对嵌入潜力的近似值的评估,用于计算电场梯度

Yann Gimbal-Zofka1, Cristina E González-Espinoza1, Christopher A Rumble2

  • 1Départment de Chimie Physique, Université de Genève, 30, quai Ernest-Ansermet, CH-1211 Genève 4, Switzerland.

Journal of chemical theory and computation
|December 20, 2023
PubMed
概括

结密度嵌入理论 (FDET) 的近似值被评估为电场梯度 (EFG) 的计算. 这种方法为研究高精度的分子系统提供了显著的计算节省.

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