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Updated: Aug 14, 2025

Probe Type II Band Alignment in One-Dimensional Van Der Waals Heterostructures Using First-Principles Calculations
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A Machine-Learning-Based Approach for Solving Atomic Structures of Nanomaterials Combining Pair Distribution

Magnus Kløve1, Sanna Sommer1, Bo B Iversen1

  • 1Center for Integrated Materials Research, Department of Chemistry and iNano, Aarhus University, Aarhus, 8000, Denmark.

Advanced Materials (Deerfield Beach, Fla.)
|January 11, 2023
PubMed

Keywords:
crystal structure predictiondensity functional theoryglobal optimizationmachine learningnanomaterialspair distribution function

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