02218nas a2200229 4500008004100000022001400041245011500055210006900170260000800239300001100247490000800258520137100266653001501637653003101652653003001683653003001713653003101743100002701774700003001801700002601831856013101857 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

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.

10aAdsorption10aBN doped graphene surfaces10aCharge density difference10aDensity functional theory10aOrganophosphate pesticides1 aShivankar, Bhavana, R.1 aSingh, Chandrodai, Pratap1 aKrishnamurty, Sailaja uhttp://library.ncl.res.in/content/chemically-modified-graphene-sheets-potential-sensors-organophosphate-compoundspesticide-dft01473nas a2200181 4500008004100000022001400041245007800055210006900133260000800202300001600210490000800226520086800234100002001102700002001122700002701142700001801169856010401187 2024 eng d a1932-744700aHigh-capacity V2N MXene for multivalent ion batteries: an Ab initio study0 aHighcapacity V2N MXene for multivalent ion batteries an Ab initi cJUL a12840-128480 v1283 a

In this study, the electrochemical energy storage properties of V2N MXene as an electrode material for multivalent zinc (Zn2+) and calcium (Ca2+) ion rechargeable batteries have been studied using first-principles computations. Various properties like band structure, adsorption energy, diffusion kinetics, and open-circuit voltage are investigated using density functional theory. V2N MXene demonstrates metallic properties with a high structural stability and low diffusion barriers. Remarkably, Zn (976.4 mA h/g) and Ca (770.8 mA h/g)-adsorbed V2N MXene layers exhibit better storage capacity than the reported ones (517 mA h/g for zinc-intercalated CC@MnO2@Ti3C2TX and 598.63 mA h/g for calcium-intercalated V3C2/graphene). These findings make V2N MXene a highly promising cathode material for zinc and an anode material for calcium-ion batteries.

1 aSaharan, Sunita1 aGhanekar, Umesh1 aShivankar, Bhavana, R.1 aMeena, Shweta uhttp://library.ncl.res.in/content/high-capacity-v2n-mxene-multivalent-ion-batteries-ab-initio-study02740nas a2200181 4500008004100000245010100041210006900142260000800211520202500219100002702244700003402271700001702305700002302322700003202345700003202377700002602409856012302435 2024 eng d00aInvestigation of cathinone analogs targeting human dopamine transporter using molecular modeling0 aInvestigation of cathinone analogs targeting human dopamine tran cMAY3 a

In a step towards understanding the structure–property relationship among Synthetic Cathinones (SCs), a combined methodology based on Density Functional Theory (DFT), Administration, Distribution, Metabolism, Excretion, and Toxicity (ADMET) predictions, docking and molecular dynamics simulations have been applied to correlate physicochemical descriptors of various SCs to their biological activity. The results from DFT and molecular docking studies correlate well with each other explaining the biological activity trends of the studied SCs. Quantum mechanical descriptors viz. polarizability, electron affinity, ionization potential, chemical hardness, electronegativity, molecular electrostatic potential, and ion interaction studies unravel the distinguishingly reactive nature of Group D (pyrrolidine substituted) and Group E (methylenedioxy and pyrrolidine substituted) compounds. According to ADMET analysis, Group D and Group E molecules have a higher probability of permeating through the blood–brain barrier. Molecular docking results indicate that Phe76, Ala77, Asp79, Val152, Tyr156, Phe320, and Phe326 constitute the binding pocket residues of hDAT in which the most active ligands MDPV, MDPBP, and MDPPP are bound. Finally, to validate the derived quantum chemical descriptors and docking results, Molecular Dynamics (MD) simulations are performed with homology-modelled hDAT (human dopamine transporter). The MD simulation results revealed that the majority of SCs remain stable within the hDAT protein’s active sites via non-bonded interactions after 100 ns long simulations. The findings from DFT, ADMET analysis, molecular docking, and molecular dynamics simulation studies complement each other suggesting that pyrrolidine-substituted SCs (Group D and E), specifically, MPBP and PVN are proven potent SCs along with MDPV, validating various experimental observations.

1 aShivankar, Bhavana, R.1 aBhandare, Vishwambhar, Vishnu1 aJoshi, Krati1 aS., Patil., Vishal1 aDhotare, Priyanka, Shrikant1 aSonawane, Kailas, Dasharath1 aKrishnamurty, Sailaja uhttp://library.ncl.res.in/content/investigation-cathinone-analogs-targeting-human-dopamine-transporter-using-molecular00846nas a2200241 4500008004100000022001400041245010800055210006900163260000900232300001400241490000700255653002100262653001800283653001400301653001900315100002500334700002700359700002600386700001700412700002300429700003000452856012200482 2024 eng d a2044-475300aPolyvalent interaction and confinement to suppress polysulfide dissolution and improve electrocatalysis0 aPolyvalent interaction and confinement to suppress polysulfide d cJUN  a3416-34230 v1410acathode material10aHIGH-CAPACITY10aParticles10aSULFUR CATHODE1 aBharathkumar, H., J.1 aShivankar, Bhavana, R.1 aKrishnamurty, Sailaja1 aChen, Dehong1 aCaruso, Rachel, A.1 aKrishnamoorthy, Kothandam uhttp://library.ncl.res.in/content/polyvalent-interaction-and-confinement-suppress-polysulfide-dissolution-and-improve03070nas a2200277 4500008004100000022001400041245013500055210006900190260000900259300001400268490000600282520203300288653002402321653002502345653003102370653003502401653005202436100002402488700002702512700002702539700001602566700002602582700003002608700002702638856012702665 2025 eng d a2574-096200aEffect of cyclization and alkyl group wrapping in visible-light-active unsymmetrical squaraine dyes for dye-sensitized solar cells0 aEffect of cyclization and alkyl group wrapping in visiblelightac cAPR  a5017-50300 v83 a

A series of alkyl group-appended indoline- and carboxylic acid-functionalized indolenine-based visible-light-active unsymmetrical squaraine dyes, SQA7-10, were designed, synthesized, and utilized for the dye-sensitized solar cells device fabrication. The number of alkyl group has been increased systematically on the indoline moiety to control the self-assembly of dyes on TiO2 and to passivate the photoanode that helps in improving the open-circuit voltage (V-OC) by avoiding the charge recombination process. SQA7-10 dyes showed an absorption between lambda(max) 536-540 nm, with molar extinction coefficients of 1.62-2.13 x 10(5) M-1 cm(-1) in CH3CN. Further, ultraviolet-visible (UV-vis) studies on TiO2 indicated the formation of H-aggregated dyes (505-510 nm), which can be controlled by appending the alkyl groups. The energy levels of the highest occupied molecular orbital (HOMO) of these dyes are well aligned with the Nernst potentials of I-/I(3)(-)electrolyte and [Cu(tmby)(2)](+/2+) electrolytes with sufficient overpotentials required for the dye regeneration process. DSSC devices made with these dyes showed systematic enhancements of open-circuit voltage (V-OC) and device efficiency with respect to alkyl group incorporation for SQA7-10 with I-/I-3(-) electrolytes. All of the SQA dyes exhibited the device V-OC of more than 805 mV, where the introduction of alkyl groups systematically enhanced the V-OC in the order of SQA7 (805 mV) < SQA8 (829 mV) < SQA9 (843 mV) < SQA10 (862 mV) without any addition of CDCA. Within the SQA dye series, SQA10 dye has achieved the highest DSSC device efficiency of 7.52% (J(sc) of 11.16 mA/cm(2), V-oc of 862 mV, and ff of 78%) with I-/I-3(-) electrolyte, whereas use of [Cu(tmby)(2)](+/2+) redox shuttle with SQA10 showed enhanced V-oc (1080 mV) and device efficiency (8.35%). The IPCE profile for the device fabricated with SQA dyes showed good response at 480 and 560 nm, which indicates the photocurrent generation from the aggregated structures.

10aaggregation of dyes10acharge recombination10aDye-sensitized solar cells10aindoline and indolenine donors10avisible-light-activeunsymmetrical squaraine dye1 aJadhav, Avinash, P.1 aSingh, Ambarish, Kumar1 aShivankar, Bhavana, R.1 aSiby, Jesna1 aKrishnamurty, Sailaja1 aKrishnamoorthy, Kothandam1 aNithyanandhan, Jayaraj uhttp://library.ncl.res.in/content/effect-cyclization-and-alkyl-group-wrapping-visible-light-active-unsymmetrical-squaraine