Published August 31, 2023 | Version v2
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Systematic DFT Modeling van der Waals Heterostructures from a Complete Configurational Basis Applied to γ-PC/WS2

  • 1. Nano and Molecular Systems Research Unit, University of Oulu, Oulu 90014, Finland

Description

See the paper:

 

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

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Additional details

Funding

CATCH – Cross-dimensional Activation of Two-Dimensional Semiconductors for Photocatalytic Heterojunctions 101002219
European Commission