ArticleJournal of chemical theory and computation2024
Systematic DFT Modeling van der Waals Heterostructures from a Complete Configurational Basis Applied to γ-PC/WS
Article in Journal of chemical theory and computation, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 3 papers.
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Who cites it
3 citing papers in PubMed.
- Balanced Impurity and Interfacial Effects in La-Loaded ZrSACS physical chemistry Au · 2026Article
- Experimental and theoretical evaluation of geometry-dependent doxorubicin loading onto cerium oxide nanoparticles via van der Waals interaction modeling.Scientific reports · 2026Article
- Computational Approaches for Designing Heterostructured Electrocatalysts.Small science · 2025Review
Corrections and comments
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Authors and funding
2 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Periodic boundary conditions in density functional theory (DFT)-based modeling of bilayer van der Waals heterostructures introduce an artificial lock to a metastable configuration. Depending on the initial supercell, geometric optimization may reach local energy minima at a fixed twist-angle in a restricted strain-space. In this work, an algorithm was introduced for generating a complete scope of ways to combine two monolayer unit cells into a common supercell. In its application to γ-PC/WS
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Registered trials
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