Molecular modeling analyses of functionalized cellulose

Molecular modeling analyses of functionalized cellulose

Abstract Functionalization of cellulose with nanomaterials and functional groups is essential for enhancing its properties for specific applications, such as flexible sensors and printed electronics. This study employs Hartree Fock (HF) and Density Functional Theory (DFT) calculations to investigate...

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Bibliographic Details
Main Authors: Hend A. Ezzat, Nayera M. El‑Sayed, Dina Shehata, Hanan Elhaes, Asmaa Ibrahim, Haitham Kalil, Medhat A. Ibrahim, Moataz M. Yousef, Ibrahim S. Yahia, Heba Y. Zahran, Islam Gomaa
Format: Article
Language:English
Published: Nature Portfolio 2024-11-01
Series:Scientific Reports
Subjects:
Cellulose
Nanocomposite
GO
DFT: B3LYP/3-21 g**
ATR-FTIR
Online Access:https://doi.org/10.1038/s41598-024-77629-7
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https://doi.org/10.1038/s41598-024-77629-7

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