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Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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Topology of Potential Energy Surfaces near the X2A1/A2B2 Conical Intersections in NO2: Coupled Cluster Calculations

Huihui Deng1, Fubin Zhao1, Peizhen Li1

  • 1State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, Fujian 361005, China.

The Journal of Physical Chemistry. A
|December 16, 2025
PubMed

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