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Updated: Jun 21, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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复杂的潜在能量表面与预测的CAP技术:N2的振动激发

Soubhik Mondal1, Ksenia B Bravaya1

  • 1Department of Chemistry, Boston University, Boston, Massachusetts 02215, USA.

The Journal of chemical physics
|July 10, 2024
PubMed
概括

预测复杂吸收电位 (CAP) 技术准确计算了共振能量和宽度. 将CAP与先进的电子结构方法 (如XMS-CASPT2和EOM-EA-CCSD) 结合起来,可以模拟复杂的分子过程.

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