@article {48268,
	title = {Chemically modified graphene sheets as potential sensors for organophosphate compounds(pesticide): A DFT study},
	journal = {Applied Surface Science},
	volume = {619},
	year = {2023},
	month = {MAY},
	pages = {156745},
	type = {Article},
	abstract = {<p>
	Owing to the extensive use of pesticides in agriculture and the threat posed to the environment and humankind, attention is drawn toward the need for its remediation from various sources, in particular from water. The adsorption characteristics of hydrophobic graphene and its BN doped counterparts are evaluated using DFT methodology, to assess their sensing potential towards notable pesticide molecules (Organophosphate pesticides (OPs) such as chlorpyriphos, parathion, methyl-parathion, and fenitrothion). To accomplish this, various elec-tronic properties such as band structure, DOS, Bader charge analysis, and CDD have been calculated. Interest-ingly, exothermic interactions (-0.1 eV to-2 eV) have been noted for all the OPs with NB doped single vacancy defect induced graphene surfaces. With an exception of FTN, all the other OPs showed significant changes in the electronic properties of surfaces as apparent from the change in band gap and nature of the band from indirect to direct. The appreciable adsorption energy, higher charge transfer, and notable variation in the band gap are the decisive factors behind the strong interaction exhibited by NB doped surfaces especially dg-(NB-2)2 (except FTN). These findings demonstrate the suitability of NB doped single vacancy defect induced graphene sheets for the detection of the studied OPs.</p>
},
	keywords = {Adsorption, BN doped graphene surfaces, Charge density difference, Density functional theory, Organophosphate pesticides},
	issn = {0169-4332},
	doi = {10.1016/j.apsusc.2023.156745},
	author = {Shivankar, Bhavana R. and Singh, Chandrodai Pratap and Krishnamurty, Sailaja}
}
@article {49726,
	title = {Clove essential oil-supported disposable in-tip cellulose paper (DICP) device for facile extraction of anesthetic drugs from postmortem samples: a white analytical toxicology (WAT) approach},
	journal = {Sustainable Chemistry and Pharmacy},
	volume = {45},
	year = {2025},
	month = {JUN},
	pages = {102010},
	type = {Article},
	abstract = {<p>
	A novel disposable in-tip cellulose paper (DICP) device, enhanced with clove essential oil (CEO), was developed for the extraction of four anesthetic drugs (lidocaine, prilocaine, ropivacaine, and bupivacaine) from postmortem blood and urine samples. The DICP device, equipped with 1 x 3 cm CEO-impregnated cellulose paper (CP) strips (prepared via a simple dip-coating process), is attached to a 1000 mu L micropipette. The findings from density functional theory (DFT) study reveals that CEO-impregnated cellulose demonstrates stronger and more diverse interactions with anesthetic drugs, as evidenced by more negative adsorption energy (-0.62 eV) and enhanced non-covalent interactions compared to cellulose alone. The procedure involves aspirating and dispensing diluted biological samples through the DICP device for 30 cycles, adsorbing the analytes onto the CEO-impregnated CP strips. The adsorbed analytes are subsequently eluted with 0.5 mL of ethyl acetate through 40 aspirating-dispensing cycles and analyzed by GC-MS. The method achieved limits of quantification as low as 0.01 mu g/mL, with intra-day and inter-day precisions below 10.2 \% and 14.6 \%, respectively, and accuracy ranging from 90.5 \% to 110.7 \%. Relative recoveries ranged from 66 \% to 87.6 \%, while matrix effects remained consistently below 11.9 \%. The DICP-GC-MS method demonstrated exceptional sustainability, achieving a whiteness score of 97.2 \%, underscoring its alignment with green analytical chemistry principles and operational simplicity. Applicability was demonstrated through the successful analysis of postmortem cardiac blood in a suspected anesthetic drug overdose case, highlighting its potential as a robust, high-throughput, and eco-friendly approach for routine forensic toxicological screening.</p>
},
	keywords = {Anesthetic drugs, Clove essential oil, Disposable in-tip cellulose paper (DICP) device, Green sample preparation, White analytical toxicology (WAT)},
	doi = {10.1016/j.scp.2025.102010},
	author = {Jain, Rajeev and Shivankar, Bhavana R. and Krishnamurty, Sailaja and Al-Khateeb, Lateefa A. and Sheetal, Sarah and Alharthi, Sarah}
}
