Unveiling the adsorption and electronic interactions of drugs on 2D graphsene: insights from DFT and machine learning approaches

Materials Advances 2026 Open access

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Authors: Chaithanya Purushottamm Purushottam Bhat, Pranav Suryawanshi, Aditya Guneja, Debashis Bandyopadhyay
DOI: 10.1039/d5ma01519g
Cited by: 3
References: 43

Abstract

We developed a hybrid ML-DFT framework for rapid screening of drug-nanomaterial interactions (MAE 0.075 eV, DFT-validated). PDOS/Bader analyses reveal charge transfer/coupling mechanisms, enabling scalable ML-driven nanomaterial therapeutics design.

Fields of Study & Subjects

Boron and Carbon Nanomaterials Research Graphene research and applications Graphene and Nanomaterials Applications

Publication details

Journal / source
Materials Advances
Publisher
Royal Society of Chemistry (RSC)
Volume
7
Issue
5
Pages
2803–2812
Publication date
1 January 2026
Language
EN