Computational Studies of Auto-Active van der Waals Interaction Molecules on Ultra-Thin Black-Phosphorus Film

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...

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Bibliographic Details
Main Authors: Slimane Laref, Bin Wang, Xin Gao, Takashi Gojobori
Format: Article
Language:English
Published: MDPI AG 2023-01-01
Series:Molecules
Subjects:
DFT
inhibitor
black-phosphorus
thermodynamic
molecular states
drug vehicles
Online Access:https://www.mdpi.com/1420-3049/28/2/681

Internet

https://www.mdpi.com/1420-3049/28/2/681

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