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Updated: Jan 23, 2026

Obtaining 3D Chemical Maps by Energy Filtered Transmission Electron Microscopy Tomography
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Obtaining 3D Chemical Maps by Energy Filtered Transmission Electron Microscopy Tomography

Published on: June 9, 2018

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从ZINDO计算中预测S1 TDDFT能量,使用电子信息描述器传递信息的ΔML进行计算

Adam Coxson1, Ömer H Omar1, Marcos Del Cueto1

  • 1Department of Chemistry, University of Liverpool, Liverpool L69 7ZX, U.K.

Journal of chemical theory and computation
|January 22, 2026
PubMed
概括

我们开发了一种机器学习方法 (ΔML),以显著提高半经验激发状态能量计算的准确性. 这种方法可以提高低级计算的精度,以接近时间依赖密度函数理论 (TDDFT) 的精度,计算成本最小.

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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations13:56

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