Systematic DFT Modeling van der Waals Heterostructures from a Complete Configurational Basis Applied to γ-PC/WS2

Description

See the paper:   Celis, J.; Cao, W. J. Chem. Theory Comput. 2024, 20, 6, 2377-2389

Resources

Name Format Description Link
0 http://data.europa.eu/88u/dataset/oai-zenodo-org-11144853
0 http://data.europa.eu/88u/dataset/oai-zenodo-org-11144853

Tags

  • strain
  • density-functional-theory
  • van-der-waals-heterostructures
  • twist-angle
  • interface
  • atomistic-models

Topics

Categories