Computational Studies of Auto-Active van der Waals Interaction Molecules on Ultra-Thin Black-Phosphorus Film
Using the van der Waals density functional theory, we studied the binding peculiarities of favipiravir (FP) and ebselen (EB) molecules on a monolayer of black phosphorene (BP). We systematically examined the interaction characteristics and thermodynamic properties in a vacuum and a continuum, solven...
Main Authors: | , , , |
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Format: | Article |
Language: | English |
Published: |
MDPI AG
2023-01-01
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Series: | Molecules |
Subjects: | |
Online Access: | https://www.mdpi.com/1420-3049/28/2/681 |