02357nas a2200265 4500008004100000022001400041245015900055210006900214260009200283300001200375490000700387520131600394653000901710653002501719653003401744653002701778100002201805700002301827700002001850700002101870700002001891700002201911700002801933856013001961 2015 eng d a0968-768800aDifferential dynamics of the serotonin(1A) receptor in membrane bilayers of varying cholesterol content revealed by all atom molecular dynamics simulation0 aDifferential dynamics of the serotonin1A receptor in membrane bi a4 PARK SQUARE, MILTON PARK, ABINGDON OX14 4RN, OXON, ENGLANDbTAYLOR & FRANCIS LTDcMAY a127-1370 v323 a

The serotonin(1A) receptor belongs to the superfamily of G protein-coupled receptors (GPCRs) and is a potential drug target in neuropsychiatric disorders. The receptor has been shown to require membrane cholesterol for its organization, dynamics and function. Although recent work suggests a close interaction of cholesterol with the receptor, the structural integrity of the serotonin(1A) receptor in the presence of cholesterol has not been explored. In this work, we have carried out all atom molecular dynamics simulations, totaling to 3s, to analyze the effect of cholesterol on the structure and dynamics of the serotonin(1A) receptor. Our results show that the presence of physiologically relevant concentration of membrane cholesterol alters conformational dynamics of the serotonin(1A) receptor and, on an average lowers conformational fluctuations. Our results show that, in general, transmembrane helix VII is most affected by the absence of membrane cholesterol. These results are in overall agreement with experimental data showing enhancement of GPCR stability in the presence of membrane cholesterol. Our results constitute a molecular level understanding of GPCR-cholesterol interaction, and represent an important step in our overall understanding of GPCR function in health and disease.

10aGPCR10aMembrane cholesterol10amolecular dynamics simulation10aserotonin(1A) receptor1 aPatra, Swarna, M.1 aChakraborty, Sudip1 aShahane, Ganesh1 aPrasanna, Xavier1 aSengupta, Durba1 aMaiti, Prabal, K.1 aChattopadhyay, Amitabha uhttps://library.ncl.res.in/content/differential-dynamics-serotonin1a-receptor-membrane-bilayers-varying-cholesterol-content-002884nas a2200205 4500008004100000022001400041245013900055210006900194260000900263300001400272490000700286520212500293100002202418700001602440700001602456700002302472700002802495700002402523856013102547 2021 eng d a2041-652000aLithium silicate nanosheets with excellent capture capacity and kinetics with unprecedented stability for high-temperature CO2 capture0 aLithium silicate nanosheets with excellent capture capacity and  cAPR  a4825-48350 v123 a

An excessive amount of CO2 is the leading cause of climate change, and hence, its reduction in the Earth's atmosphere is critical to stop further degradation of the environment. Although a large body of work has been carried out for post-combustion low-temperature CO2 capture, there are very few high temperature pre-combustion CO2 capture processes. Lithium silicate (Li4SiO4), one of the best known high-temperature CO2 capture sorbents, has two main challenges, moderate capture kinetics and poor sorbent stability. In this work, we have designed and synthesized lithium silicate nanosheets (LSNs), which showed high CO2 capture capacity (35.3 wt% CO2 capture using 60% CO2 feed gas, close to the theoretical value) with ultra-fast kinetics and enhanced stability at 650 degrees C. Due to the nanosheet morphology of the LSNs, they provided a good external surface for CO2 adsorption at every Li-site, yielding excellent CO2 capture capacity. The nanosheet morphology of the LSNs allowed efficient CO2 diffusion to ensure reaction with the entire sheet as well as providing extremely fast CO2 capture kinetics (0.22 g g(-1) min(-1)). Conventional lithium silicates are known to rapidly lose their capture capacity and kinetics within the first few cycles due to thick carbonate shell formation and also due to the sintering of sorbent particles; however, the LSNs were stable for at least 200 cycles without any loss in their capture capacity or kinetics. The LSNs neither formed a carbonate shell nor underwent sintering, allowing efficient adsorption-desorption cycling. We also proposed a new mechanism, a mixed-phase model, to explain the unique CO2 capture behavior of the LSNs, using detailed (i) kinetics experiments for both adsorption and desorption steps, (ii) in situ diffuse reflectance infrared Fourier transform (DRIFT) spectroscopy measurements, (iii) depth-profiling X-ray photoelectron spectroscopy (XPS) of the sorbent after CO2 capture and (iv) theoretical investigation through systematic electronic structure calculations within the framework of density functional theory (DFT) formalism.

1 aBelgamwar, Rajesh1 aMaity, Ayan1 aDas, Tisita1 aChakraborty, Sudip1 aVinod, Chathakudath, P.1 aPolshettiwar, Vivek uhttps://library.ncl.res.in/content/lithium-silicate-nanosheets-excellent-capture-capacity-and-kinetics-unprecedented-stability02140nas a2200313 4500008004100000022001400041245013500055210006900190260000900259300001600268490000700284520108400291653001901375653004001394653002201434653001901456653001601475100001701491700002501508700001401533700001801547700001601565700002001581700003101601700002301632700002301655700002501678856012301703 2021 eng d a1433-785100aOrganic-inorganic perovskitoid with zwitterion cysteamine linker and its crystal-crystal transformation to ruddlesden-popper phase0 aOrganicinorganic perovskitoid with zwitterion cysteamine linker  cAUG  a18750-187600 v603 aWe demonstrate synthesis of a new low-D hybrid perovskitoid (a perovskite-like hybrid halide structure, yellow crystals, P21/n space group) using zwitterion cysteamine (2-aminoethanethiol) linker, and its remarkable molecular diffusion-controlled crystal-to-crystal transformation to Ruddlesden-Popper phase (Red crystals, Pnma space group). Our stable intermediate perovskitoid distinctly differs from all previous reports by way of a unique staggered arrangement of holes in the puckered 2D configuration with a face-sharing connection between the corrugated-1D double chains. The PL intensity for the yellow phase is 5 orders higher as compared to the red phase and the corresponding average lifetime is also fairly long (143 ns). First principles DFT calculations conform very well with the experimental band gap data. We demonstrate applicability of the new perovskitoid yellow phase as an excellent active layer in a self-powered photodetector and for selective detection of Ni2+ via On-Off-On photoluminescence (PL) based on its composite with few-layer black phosphorous.10aCrystal growth10aorganic-inorganic hybrid composites10aperovskite phases10aphotodetectors10azwitterions1 aKour, Prachi1 aReddy, Mallu, Chenna1 aPal, Shiv1 aSidhik, Siraj1 aDas, Tisita1 aPandey, Padmini1 aMukherjee, Shatabdi, Porel1 aChakraborty, Sudip1 aMohite, Aditya, D.1 aOgale, Satishchandra uhttps://library.ncl.res.in/content/organic-inorganic-perovskitoid-zwitterion-cysteamine-linker-and-its-crystal-crystal01818nas a2200277 4500008004100000022001400041245012800055210006900183260000900252300001400261490000700275520088200282653002001164653002101184653003201205653001801237653002601255100001901281700002001300700001601320700002101336700002301357700001801380700002501398856011701423 2021 eng d a1864-563100aStructure-tailored non-noble metal-based ternary chalcogenide nanocrystals for pt-like electrocatalytic hydrogen production0 aStructuretailored nonnoble metalbased ternary chalcogenide nanoc cAUG  a3074-30830 v143 aA facile microwave-assisted strategy was employed to synthesize Ni3Bi2S2 nanocrystals. Variation in the synthesis conditions tuned the composition of monoclinic and orthorhombic phases of Ni3Bi2S2. The electrochemical hydrogen evolution activity of the catalyst with highest percentage of monoclinic phase demonstrated a negligible onset potential of only 24 mV close to that of state-of-the-art Pt/C with an overpotential as low as 88 mV. Density functional theory calculations predicted the monoclinic phase exhibit the lowest adsorption free energy corresponding to hydrogen adsorption (Delta GadsH*) and, therefore, the highest hydrogen evolution activity amongst the considered phases. The quasi-2D structure of monoclinic phase facilitated an increased charge-transfer between Ni and Bi, favoring the downward shift of the d-band center to enhance the catalytic activity.10acharge transfer10aelectrocatalysis10ahydrogen evolution reaction10aNanomaterials10aternary chalcogenides1 aSarkar, Shreya1 aRawat, Abhishek1 aDas, Tisita1 aGaboardi, Mattia1 aChakraborty, Sudip1 aVinod, C., P.1 aPeter, Sebastian, C. uhttps://library.ncl.res.in/content/structure-tailored-non-noble-metal-based-ternary-chalcogenide-nanocrystals-pt01879nas a2200289 4500008004100000022001400041245012100055210006900176260000800245300001200253490000700265520093700272653002001209653002101229653001401250653001901264653002101283653002101304100001901325700002001344700001601364700001501380700001801395700002301413700002501436856012801461 2021 eng d a2155-543500aUnveiling the roles of lattice strain and descriptor species on pt-like oxygen reduction activity in Pd-Bi catalysts0 aUnveiling the roles of lattice strain and descriptor species on  cJAN a800-8080 v113 a

A facile non-template-assisted mechanical ball milling technique was employed to generate a PdBi alloy catalyst. The induced lattice strain upon the milling time caused a shift of the d-band center, thereby enhancing the oxygen reduction reaction (ORR) catalytic activity. Additionally, the Pd-O reduction potential and adsorbed OH coverage used as descriptors stipulated the cause of the enhanced ORR activity upon the increased milling interval. Redox properties of surface Pd are directly correlated with a positive shift in the Pd-O reduction potential and OH surface coverage. Hence, by deconvoluting the lattice strain and the role of the descriptor species we achieved a catalyst system with a specific activity 5.4X higher than that of commercial Pt/C, as well as an improved durability. The experimental observation is well-corroborated by a theoretical simulation done by inducing strain to the system externally.

10acharge-transfer10aelectrocatalysis10afuel cell10aLattice strain10aoxygen reduction10aPt-like activity1 aSarkar, Shreya1 aRamarao, S., D.1 aDas, Tisita1 aDas, Risov1 aVinod, C., P.1 aChakraborty, Sudip1 aPeter, Sebastian, C. uhttps://library.ncl.res.in/content/unveiling-roles-lattice-strain-and-descriptor-species-pt-oxygen-reduction-activity-pd-bi02515nas a2200301 4500008004100000022001400041245012200055210006900177260000800246300001200254490000700266520151500273653002101788653002401809653001901833653002301852100001801875700001901893700002201912700001601934700001501950700002701965700003301992700001802025700002302043700002502066856012202091 2022 eng d a0935-964800aMorphology-tuned Pt3Ge accelerates water dissociation to industrial-standard hydrogen production over a wide pH range0 aMorphologytuned Pt3Ge accelerates water dissociation to industri cJUL a22022940 v343 a

The discovery of novel materials for industrial-standard hydrogen production is the present need considering the global energy infrastructure. A novel electrocatalyst, Pt3Ge, which is engineered with a desired crystallographic facet (202), accelerates hydrogen production by water electrolysis, and records industrially desired operational stability compared to the commercial catalyst platinum is introduced. Pt3Ge-(202) exhibits low overpotential of 21.7 mV (24.6 mV for Pt/C) and 92 mV for 10 and 200 mA cm(-2) current density, respectively in 0.5 m H2SO4. It also exhibits remarkable stability of 15 000 accelerated degradation tests cycles (5000 for Pt/C) and exceptional durability of 500 h (@10 mA cm(-2)) in acidic media. Pt3Ge-(202) also displays low overpotential of 96 mV for 10 mA cm(-2) current density in the alkaline medium, rationalizing its hydrogen production ability over a wide pH range required commercial operations. Long-term durability (>75 h in alkaline media) with the industrial level current density (>500 mA cm(-2)) has been demonstrated by utilizing the electrochemical flow reactor. The driving force behind this stupendous performance of Pt3Ge-(202) has been envisaged by mapping the reaction mechanism, active sites, and charge-transfer kinetics via controlled electrochemical experiments, ex situ X-ray photoelectron spectroscopy, in situ infrared spectroscopy, and in situ X-ray absorption spectroscopy further corroborated by first principles calculations.

10aElectrochemistry10ahydrogen production10aintermetallics10awater electrolysis1 aMondal, Soumi1 aSarkar, Shreya1 aBagchi, Debabrata1 aDas, Tisita1 aDas, Risov1 aSingh, Ashutosh, Kumar1 aPrasanna, Ponnappa, Kechanda1 aVinod, C., P.1 aChakraborty, Sudip1 aPeter, Sebastian, C. uhttps://library.ncl.res.in/content/morphology-tuned-pt3ge-accelerates-water-dissociation-industrial-standard-hydrogen