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Updated: Jun 13, 2026

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

Published on: October 12, 2019

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高通量方法用于最小能量路径搜索,使用高效数据处理和并行计算的无弹性带方法

Heejune Park1, Benjamin P Pritchard2, Lee-Ping Wang1

  • 1Department of Chemistry, University of California Davis, Davis, California 95616, United States.

Journal of chemical theory and computation
|November 19, 2025
PubMed
概括

这项研究引入了一种高通量计算方法,以使用Nudged Elastic Band (NEB) 方法加速化学反应路径映射. 增强的工作流显著提高了复杂反应计算的效率和融合率.

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