02219nas a2200229   4500008004100000022001400041245011500055210006900170260000800239300001100247490000800258520137100266653001501637653003101652653003001683653003001713653003101743100002701774700003001801700002601831856013201857       2023                        eng d  a0169-433200aChemically modified graphene sheets as potential sensors for organophosphate compounds(pesticide): A DFT study0 aChemically modified graphene sheets as potential sensors for org  cMAY  a1567450 v6193 a<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>
10aAdsorption10aBN doped graphene surfaces10aCharge density difference10aDensity functional theory10aOrganophosphate pesticides1 aShivankar, Bhavana, R.1 aSingh, Chandrodai, Pratap1 aKrishnamurty, Sailaja  uhttps://library.ncl.res.in/content/chemically-modified-graphene-sheets-potential-sensors-organophosphate-compoundspesticide-dft02825nas a2200253   4500008004100000245019400041210006900235260000800304300001100312490000700323520181000330653002102140653002402161653005202185653002902237653003802266100001702304700002702321700002602348700002802374700001902402700002002421856013002441       2025                        eng d00aClove essential oil-supported disposable in-tip cellulose paper (DICP) device for facile extraction of anesthetic drugs from postmortem samples: a white analytical toxicology (WAT) approach0 aClove essential oilsupported disposable intip cellulose paper DI  cJUN  a1020100 v453 a<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>
10aAnesthetic drugs10aClove essential oil10aDisposable in-tip cellulose paper (DICP) device10aGreen sample preparation10aWhite analytical toxicology (WAT)1 aJain, Rajeev1 aShivankar, Bhavana, R.1 aKrishnamurty, Sailaja1 aAl-Khateeb, Lateefa, A.1 aSheetal, Sarah1 aAlharthi, Sarah  uhttps://library.ncl.res.in/content/clove-essential-oil-supported-disposable-tip-cellulose-paper-dicp-device-facile-extraction