01748nas a2200241   4500008004100000022001400041245010600055210006900161260012500230300002300355490000700378520081900385100002201204700002501226700001401251700001401265700001901279700001501298700002901313700001901342700001801361856012701379       2011                        eng d  a0003-695100aFerroelectric and electrical characterization of multiferroic BiFeO3 at the single nanoparticle level0 aFerroelectric and electrical characterization of multiferroic Bi  aCIRCULATION & FULFILLMENT DIV, 2 HUNTINGTON QUADRANGLE, STE 1 N O 1, MELVILLE, NY 11747-4501 USAbAMER INST PHYSICScDEC  aArticle No. 2529050 v993 a<p>Ferroelectric BiFeO3 (BFO) nanoparticles deposited on epitaxial substrates of SrRuO3 (SRO) and La1-xSrxMnO3 (LSMO) were studied using band excitation piezoresponse spectroscopy (BEPS), piezoresponse force microscopy (PFM), and ferromagnetic resonance (FMR). BEPS confirms that the nanoparticles are ferroelectric in nature. Switching behavior of nanoparticle clusters were studied and showed evidence for inhomogeneous switching. The dimensionality of domains within nanoparticles was found to be fractal in nature, with a dimensionality constant of similar to 1.4, on par with ferroelectric BFO thin-films under 100 nm in thickness. Ferromagnetic resonance studies indicate BFO nanoparticles only weakly affect the magnetic response of LSMO. (C) 2011 American Institute of Physics. [doi: 10.1063/1.3671392]</p>1 aVasudevan, R., K.1 aBogle, Kashinath, A.1 aKumar, A.1 aJesse, S.1 aMagaraggia, R.1 aStamps, R.1 aOgale, Satishchandra, B.1 aPotdar, H., S.1 aNagarajan, V.  uhttps://library.ncl.res.in/content/ferroelectric-and-electrical-characterization-multiferroic-bifeo3-single-nanoparticle-000687nas a2200205   4500008004100000245007900041210006900120260000800189300001400197490000700211100001700218700001800235700001500253700001400268700003700282700001900319700002000338700001600358856010700374       2016                        eng d00aAzadirachtin a interacts with er alpha domain and regulates bone formation0 aAzadirachtin a interacts with er alpha domain and regulates bone  cNOV  aS778-S7780 v271 aKushwaha, P.1 aKhedgikar, V.1 aGautam, J.1 aKumar, A.1 aThulasiram, Hirekodathakallu, V.1 aMishra, P., R.1 aTrivedi, P., K.1 aTrivedi, R.  uhttps://library.ncl.res.in/content/azadirachtin-interacts-er-alpha-domain-and-regulates-bone-formation01444nas a2200181   4500008004100000245013100041210006900172260000800241300001400249490000600263520077300269100001401042700002201056700001701078700001401095700002101109856013201130       2016                        eng d00aInfluence of kinetic and thermodynamic promoters on post-combustion carbon dioxide capture through gas hydrate crystallization0 aInfluence of kinetic and thermodynamic promoters on postcombusti  cJUN  a1955-19610 v43 aIn the present work, we report enhanced kinetics of hydrate formation in the presence of kinetic and thermodynamic promoters, SDS (sodium dodecyl sulphate) and THF (tetrahydrofuran) respectively. Hydrate formation was carried out in a fixed bed reactor for post-combustion capture of CO2. Silica sand was used as a fixed bed medium to capture CO2 from a CO2/N2/SO2 (17.7 mol% CO2, 1.05 mol% SO2 and balance N2) gas mixture by hydrate crystallisation. Experiments were performed at a constant temperature (273.65 K) and at different pressures (9.5 and 2.45 MPa) in batch mode. It was found that the addition of SDS enhances the rate and gas uptake of gas hydrate formation. A higher gas consumption was achieved by using 5.56 mol% THF compared to 1.0 and 3.0 mol% THF. 1 aKumar, A.1 aBhattacharjee, G.1 aBarmecha, V.1 aDiwan, S.1 aKushwaha, O., S.  uhttps://library.ncl.res.in/content/influence-kinetic-and-thermodynamic-promoters-post-combustion-carbon-dioxide-capture-through03785nas a2200781   4500008004100000022001400041245010300055210006900158260000800227300001200235490000800247520166900255653002201924653002101946653002801967653001401995653002602009653002502035653001402060653002302074653001402097653002302111653001702134653001202151653001702163653002502180653001302205100001702218700001702235700001502252700001302267700001802280700001702298700002102315700001402336700001802350700001302368700001602381700001702397700001902414700001402433700001402447700001402461700001402475700001602489700001802505700001802523700001502541700001902556700001402575700001902589700002002608700001602628700001502644700001802659700001702677700001802694700002002712700001802732700001402750700002002764700001902784700002002803700001502823700001802838700001702856856013002873       2017                        eng d  a0974-362600aAssessing therapeutic potential of molecules: molecular property diagnostic suite for tuberculosis0 aAssessing therapeutic potential of molecules molecular property   cMAY  a515-5310 v1293 a<p>Abstract: Molecular Property Diagnostic Suite (MPDS TB) is a web tool (http://mpds.osdd.net) designed to assist the in silico drug discovery attempts towards Mycobacterium tuberculosis (Mtb). MPDS TB tool has nine modules which are classified into data library (1–3), data processing (4–5) and data analysis (6–9). Module 1 is a repository of literature and related information available on the Mtb. Module 2 deals with the protein target analysis of the chosen disease area. Module 3 is the compound library consisting of 110.31 million unique molecules generated from public domain databases and custom designed search tools. Module 4 contains tools for chemical file format conversions and 2D to 3D coordinate conversions. Module 5 helps in calculating the molecular descriptors. Module 6 specifically handles QSAR model development tools using descriptors generated in the Module 5. Module 7 integrates the AutoDock Vina algorithm for docking, while module 8 provides screening filters. Module 9 provides the necessary visualization tools for both small and large molecules. The workflow-based open source web portal, MPDS TB 1.0.1 can be a potential enabler for scientists engaged in drug discovery in general and in anti-TB research in particular. Graphical Abstract: SYNOPSIS: A web-based MPDS TB Galaxy tool is developed for assessing therapeutic potential of molecules. MPDS TB is categorized into Data Library, Data Processing and Data Analysis. It can be a potential enabler for scientists engaged in drug discovery in general and in anti-TB research in particular. [Figure not available: see fulltext.] © 2017, Indian Academy of Sciences.</p>10achemical analysis10aChemoinformatics10acomputational chemistry10aDiagnosis10aDrug discovery portal10aInformation analysis10aLibraries10aMolecular graphics10aMolecules10aNeglected diseases10aOpen science10aPortals10atuberculosis10aWeb-based technology10aWebsites1 aGaur, A., S.1 aBhardwaj, A.1 aSharma, A.1 aJohn, L.1 aVivek, M., R.1 aTripathi, N.1 aBharatam, P., V.1 aKumar, R.1 aJanardhan, S.1 aMori, A.1 aBanerji, A.1 aLynn, A., M.1 aHemrom, A., J.1 aPassi, A.1 aSingh, A.1 aKumar, A.1 aMuvva, C.1 aMadhuri, C.1 aChoudhury, C.1 aKumar, D., A.1 aPandit, D.1 aBharti, D., R.1 aKumar, D.1 aSingam, E., A.1 aRaghava, G., P.1 aSailaja, H.1 aJangra, H.1 aRaithatha, K.1 aTanneeru, K.1 aChaudhary, K.1 aKarthikeyan, M.1 aPrasanthi, M.1 aKumar, N.1 aYedukondalu, N.1 aRajput, N., K.1 aSaranya, P., S.1 aNarang, P.1 aDutta, Prantu1 aKrishnan, R.  uhttps://library.ncl.res.in/content/assessing-therapeutic-potential-molecules-molecular-property-diagnostic-suite-tuberculosis01720nas a2200169   4500008004100000245011700041210006900158260000800227300001200235490000800247520110600255100002201361700001401383700001401397700001401411856012501425       2017                        eng d00aAn innovative approach to enhance methane hydrate formation kinetics with leucine for energy storage application0 ainnovative approach to enhance methane hydrate formation kinetic  cFEB  a190-1990 v1883 aNatural gas storage in dathrate hydrates or solidified natural gas (SNG) offers the safest, cleanest and the most compact mode of storage aided by the relative ease in natural gas (NG) recovery with minimal cost compared to known conventional methods of NG storage. The stochastic nature of hydrate nucleation and the slow kinetics of hydrate growth are major challenges that needs to be addressed on the SNG production side. A deterministic and fast nucleation coupled with rapid crystallization kinetics would empower this beneficial technology for commercial application. We propose a hybrid combinatorial approach of methane hydrate formation utilizing the beneficial aspect of environmentally benign amino acid (leucine) as a kinetic promoter by combining stirred and unstirred reactor operation. This hybrid approach is simple, can easily be implemented and scaled-up to develop an economical SNG technology for efficient storage of natural gas on a large scale. Added benefits include the minimal energy requirement during hydrate growth resulting in overall cost reduction for SNG technology. 1 aVeluswamy, H., P.1 aKumar, A.1 aKumar, R.1 aLinga, P.  uhttps://library.ncl.res.in/content/innovative-approach-enhance-methane-hydrate-formation-kinetics-leucine-energy-storage03415nas a2200289   4500008004100000245009600041210006900137260000800206490000600214520247900220653001402699653003902713653002502752653001602777653002402793653003602817653001202853653002202865653002302887100001402910700001402924700001902938700001402957700001902971700001402990856012103004       2017                        eng d00aNutty carbon: morphology replicating hard carbon from walnut shell for na ion battery anode0 aNutty carbon morphology replicating hard carbon from walnut shel  cJUL0 v23 a<div id="absImg" style="position: relative; margin: 0px; padding: 5px; border: 1px solid rgb(204, 204, 204); border-radius: 5px; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial; text-align: center; color: rgb(0, 0, 0); font-family: Helvetica, Arial, sans-serif; font-size: 14px;"><img alt="Abstract Image" src="http://pubs.acs.org/appl/literatum/publisher/achs/journals/content/acsodf/2017/acsodf.2017.2.issue-7/acsomega.7b00633/20170713/images/medium/ao-2017-00633k_0006.gif" style="border: 0px; max-width: 100%;"></div><p class="articleBody_abstractText" style="margin: 0px 0px 1.5em; line-height: 1.6em; padding: 0pt; width: 610px; word-wrap: break-word; color: rgb(0, 0, 0); font-family: Helvetica, Arial, sans-serif; font-size: 14px;">Efficient Na ion intercalation/deintercalation in the semigraphitic lattice of a hard carbon derived from the walnut shell is demonstrated. High-temperature (1000 °C) pyrolysis of walnut shells under an inert atmosphere yields a hard carbon with a low surface area (59 m<span style="vertical-align: 0.4em; font-size: 0.8em; line-height: 0.8em;">2</span>&nbsp;g<span style="vertical-align: 0.4em; font-size: 0.8em; line-height: 0.8em;">–1</span>) and a large interplanar&nbsp;<i>c</i>&nbsp;axis separation of 0.39–0.36 nm as compared to 0.32 nm for graphite, suitable for Na ion intercalation/deintercalation. A stable reversible capacity of 257 mAh g<span style="vertical-align: 0.4em; font-size: 0.8em; line-height: 0.8em;">–1</span>&nbsp;is observed at a current density of 50 mA g<span style="vertical-align: 0.4em; font-size: 0.8em; line-height: 0.8em;">–1</span>&nbsp;for such nutshell-derived carbon (NDC) with an impressive rate performance. No loss of electrochemical performance is observed for high current cycling (100 mA g<span style="vertical-align: 0.4em; font-size: 0.8em; line-height: 0.8em;">–1</span>&nbsp;→ 2 A g<span style="vertical-align: 0.4em; font-size: 0.8em; line-height: 0.8em;">–1</span>&nbsp;→ 100 mA g<span style="vertical-align: 0.4em; font-size: 0.8em; line-height: 0.8em;">–1</span>). Additionally, the NDC shows remarkably stable electrochemical performance up to 300 charge–discharge cycles at 100 mA g<span style="vertical-align: 0.4em; font-size: 0.8em; line-height: 0.8em;">–1</span>&nbsp;with a minimal drop in capacity.</p>10aBatteries10aBiological and Medicinal chemistry10aBiological materials10adiffraction10aElectric Properties10aElectrode-electrolyte interface10aspectra10aSurface structure10aThermal properties1 aWahid, M.1 aGawli, Y.1 aPuthusseri, D.1 aKumar, A.1 aShelke, M., V.1 aOgale, S.  uhttps://library.ncl.res.in/content/nutty-carbon-morphology-replicating-hard-carbon-walnut-shell-na-ion-battery-anode02064nas a2200205   4500008004100000022001300041245010400054210006900158260000800227300001200235490000700247520139000254100001601644700001401660700001501674700001401689700001401703700001401717856012701731       2018                        eng d  a2352940700a2D layered transition metal dichalcogenides (MoS2): Synthesis, applications and theoretical aspects0 a2D layered transition metal dichalcogenides MoS2 Synthesis appli  cDEC  a242-2700 v133 aRecently, graphene and other two-dimensional (2D) transition metal dichalcogenides (TMDCs) have been widely explored due to their unique optical, mechanical, electrical and sensing properties for versatile electronic and optoelectronic applications. The atomically thin layers of TMDC materials have shown potential to replace state-of-the-art silicon-based technology. Graphene has already revealed an excess of new physics and multifaceted applications in several areas. Similarly, mono-layers of TMDCs such as molybdenum disulfide (MoS2) have also shown excellent electrical and optical properties possessing a direct band-gap of ∼1.8 eV combined with high mechanical flexibility. In contrast to semi-metallic graphene, the semiconducting behavior of MoS2 allows it to overcome the deficiencies of zero-band-gap graphene. This review summarizes the synthesis of 2D MoS2 by several techniques, i.e., mechanical and chemical exfoliation, RF-sputtering, atomic layer deposition (ALD) and chemical vapor deposition (CVD), etc. Furthermore, extensive studies based on potential applications of MoS2 such as the sensor, solar cells, field emission and as an efficient catalyst for hydrogen generation has been included. Theoretical aspects combined with the experimental observations to provide more insights on the dielectric, optical and topological behavior of MoS2 was highlighted. 1 aSingh, A.K.1 aKumar, P.1 aLate, D.J.1 aKumar, A.1 aPatel, S.1 aSingh, J.  uhttps://library.ncl.res.in/content/2d-layered-transition-metal-dichalcogenides-mos2-synthesis-applications-and-theoretical02548nas a2200169   4500008004100000245015400041210006900195260000800264300001200272490000800284520188500292100001802177700001902195700001902214700001402233856013102247       2019                        eng d00aUnderstanding the behavior of mixtures of protic-aprotic and protic-protic ionic liquids: conductivity, viscosity, diffusion coefficient and ionicity0 aUnderstanding the behavior of mixtures of proticaprotic and prot  cFEB  a986-9940 v2763 aWe have investigated the physicochemical properties such as electrical conductivity, viscosity and diffusion coefficient for the binary mixtures of protic ionic liquids with aprotic ionic liquids and of protic with protic ionic liquids at 298.15 K. A significant enhancement in the electrical conductivity is observed for the binary mixtures of ionic liquids, as compared to those of the constituent pure ionic liquids and varied with the composition of the mixtures. The viscosity of binary mixtures of protic with aprotic ionic liquids, 1‑butyl‑3‑methylimidazoliumbis(trifluoromethylsulfonyl)imide [bmIm][NTf2], 1‑butyl‑1‑methylpyrrolidiumbis(trifluoromethylsulfonyl)imide [bmPyrr][NTf2] and 1,3-dimethylimidazolium methyl sulfate, [mmIm][CH3SO4] decreases with an increase in the composition of the [HmIm][CH3COO]. On the contrary, the viscosity for binary mixtures of protic with protic ionic liquid, 1‑methylpyrrolidium acetate [HmPyrr][CH3COO] and 4‑methylmorpholine acetate [HmMorph][CH3COO] increases upon the addition of 1‑methylimidazolium acetate [HmIm][CH3COO]. The self diffusion coefficients were determined for all the binary mixtures of ionic liquids by using Pulsed Gradient Spin Echo (PGSE) NMR method. Self diffusion coefficients of [bmIm][NTf2]-[HmIm][CH3COO], [bmPyrr][NTf2]-[HmIm][CH3COO], [mmIm][CH3SO4]-[HmIm][CH3COO] are enhanced, while those of [HmPyrr][CH3COO]-[HmIm][CH3COO] and [HmMorph][CH3COO]-[HmIm][CH3COO] decreases on addition of [HmIm][CH3COO]. This is converse in the case of viscosity. Furthermore, the above correlations were interpreted with the help of NMR spectroscopy on the basis of interactions of ions in the binary mixtures of ionic liquids. Finally, we have quantified the ionicity through the Nernst–Einstein equation and have confirmed the validity of the Walden rule for the binary mixture of ionic liquids.1 aThawarkar, S.1 aKhupse, N., D.1 aShinde, D., R.1 aKumar, A.  uhttps://library.ncl.res.in/content/understanding-behavior-mixtures-protic-aprotic-and-protic-protic-ionic-liquids-conductivity