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Updated: Jun 29, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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预测任意长的化纳米管中的量子力学部分电荷,以准确模拟纳米水运输

Shiv Kumar1, Ananth Govind Rajan1

  • 1Department of Chemical Engineering, Indian Institute of Science, Bengaluru, Karnataka 560012, India.

Journal of chemical theory and computation
|April 8, 2024
PubMed
概括

在化纳米管 (BNNTs) 中精确的分子动力学 (MD) 模拟水流需要量子力学电荷. 这项研究开发了一种方法来预测长时间BNNT的这些电荷,从而提高淡水和能源应用的模拟精度.

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