<p>Shiv Nadar University is a comprehensive, multidisciplinary, research-focused, and student-centric University offering a full range of academic programs at the undergraduate, postgraduate and doctoral level. With state-of-the-art infrastructure, the University comprises of academic wings, sophisticated labs, international standard sports facilities, amphitheaters, auditorium, conference rooms and smart classrooms. The University&rsquo;s goal is to become internationally recognized for the quality of its research and creative endeavors and their applicability to improving quality of life, generating new insights and expanding the boundaries of human knowledge creativity. Committed to excellence in teaching, research and service, the University aims to serve the higher education needs of India and the world beyond.</p>

Shiv Nadar University

(SoNS) School of Natural Sciences

Polybenzoxazines are evolving as a new class of phenolic resins with a tremendous amount of applications. The ease of structural designing, synthetic procedure, and polymerization reactions are attractive to affect their properties ensuing as an effective substitute for many existing polymers. The nonrenewable origin, toxicity, and increasing cost of petro-based raw materials are alarming issues. Therefore, the emergence of sustainable benzoxazines, especially based on naturally abundant, agro-waste origin cardanol is encouraging as it allows both solventless synthesis of monomers and processing to form highly thermally stable thermoset resins. The inherent functionalities in cardanol benzoxazine provide a platform for further structural modifications to advance their applications as adhesives, composites, and energy storage devices. © 2018 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim

Chemistry

Macromolecular Chemistry and Physics

Cardanol Benzoxazines: A Versatile Monomer with Advancing Applications

Azidothymidine (AZT) is a first anti-HIV drug namely Zidovudine used for HIV treatment, which binds to the viral DNA primer and inhibits the HIV reverse transcription. The side effects of this powerful drug are severe and the detailed understanding of its electronic structure helps to design new drugs from the AZT molecule. Present study aims to determine the structure of AZT at electronic level from the experimental charge density analysis as well as the solid state DFT calculations. AZT was crystallized and low temperature high resolution X-ray diffraction intensity data has been measured up to sin (θ/λ) max = 1.1 Å −1 at 100.0 (2) K. The crystal structure of AZT was determined, which reveals the information that the AZT compound crystallizes with two molecules in the asymmetric unit which are conformationally different and linked through strong hydrogen bonding interactions (dimer). The Hirshfeld surface of both molecules shows the locations of weak and strong interactions. Further, a multipole model refinement was carried out using Hansen-Coppens multipole formalism. The experimental topological properties of electron density of AZT molecules were determined and compared with the results of theoretical DFT calculations based on solid state and gas phase studies. The charge density distribution of the two molecules in the asymmetric unit is unequal and shows some difference. The topological properties of O–H⋅⋅⋅O, O–H⋅⋅⋅N, C–H⋅⋅⋅N, H⋅⋅⋅H and azide⋅⋅⋅azide group interactions are also determined. The electrostatic potential (ESP) surface of both AZT molecules in the crystal exhibits high electronegative regions around the O, N atoms and also around the azide group, however, ESP regions of molecules (I) and (II) are not similar. © 2018 Elsevier B.V.

World University root node

Journal of Molecular Structure

Topology of electron density and electrostatic potential of HIV reverse transcriptase inhibitor zidovudine from high resolution X-ray diffraction and charge density analysis

The statistics of the smallest eigenvalue of Wishart–Laguerre ensemble is important from several perspectives. The smallest eigenvalue density is typically expressible in terms of determinants or Pfaffians. These results are of utmost significance in understanding the spectral behavior of Wishart–Laguerre ensembles and, among other things, unveil the underlying universality aspects in the asymptotic limits. However, obtaining exact and explicit expressions by expanding determinants or Pfaffians becomes impractical if large dimension matrices are involved. For the real matrices (β= 1) Edelman has provided an efficient recurrence scheme to work out exact and explicit results for the smallest eigenvalue density which does not involve determinants or matrices. Very recently, an analogous recurrence scheme has been obtained for the complex matrices (β= 2). In the present work we extend this to β-Wishart–Laguerre ensembles for the case when exponent α in the associated Laguerre weight function, λ α e - β λ / 2 , is a non-negative integer, while β is positive real. This also gives access to the smallest eigenvalue density of fixed trace β-Wishart–Laguerre ensemble, as well as moments for both cases. Moreover, comparison with earlier results for the smallest eigenvalue density in terms of certain hypergeometric function of matrix argument results in an effective way of evaluating these explicitly. Exact evaluations for large values of n (the matrix dimension) and α also enable us to compare with Tracy–Widom density and large deviation results of Katzav and Castillo. We also use our result to obtain the density of the largest of the proper delay times which are eigenvalues of the Wigner–Smith matrix and are relevant to the problem of quantum chaotic scattering. © 2019, Springer Science+Business Media, LLC, part of Springer Nature.

Physics

Fulltext

Journal of Statistical Physics

Recursion for the Smallest Eigenvalue Density of β -Wishart–Laguerre Ensemble

In the Supplementary Information file originally published with this Article, the labelling of equations, figures and references in the text was omitted. These errors have been corrected in the Supplementary Information that now accompanies the Article. © 2019, The Author(s).

Mathematics

Scientific Reports

Author Correction: Antibiotic drug-resistance as a complex system driven by socio-economic growth and antibiotic misuse (Scientific Reports, (2019), 9, 1, (9788), 10.1038/s41598-019-46078-y)

The hole and electron extracting interlayers in the organic solar cells (OSCs) play an important role in high performing devices. The present work focuses on an investigation of Zinc oxide/bulk heterojunction (ZnO/BHJ) and BHJ/MoO x (Molybdenum oxide) buried planar interfaces in inverted OSC devices using the optical contrast in various layers along with the electrical measurements. The x-ray reflectivity (XRR) analysis demonstrates the formation of additional intermixing layers at the interfaces of ZnO/BHJ and BHJ/MoO x . Our results indicate infusion of PC71BM into ZnO layer up to ∼4 nm which smoothen the ZnO/BHJ interface. In contrast, thermally evaporated MoO x molecules diffuse into PTB7-Th dominant upper layers of BHJ active layer resulting in an intermixed layer at the interface of MoO x /BHJ. The high recombination resistance (∼5 kω cm 2 ) and electron lifetime (∼70 μs), obtained from the impedance spectroscopy (IS), support such vertical segregation of PTB7-Th and PC71BM in the active layer. The OSC devices, processed in ambient condition, exhibit high power conversion efficiency of 6.4\%. We consider our results have great significance to understand the structure of buried planar interfaces at interlayers and their correlation with the electrical parameters representing various interfacial mechanisms of OSCs. © 2019 IOP Publishing Ltd.

Journal of Physics Condensed Matter

Investigation of the buried planar interfaces in multi-layered inverted organic solar cells using x-ray reflectivity and impedance spectroscopy

Synthesis of stable hybrid carbon nanostructure for high-performance supercapacitor electrode with long life-cycle for electronic and energy storage devices is a real challenge. Here, we present a one-step synthesis method to produce conductive boron-doped hybrid carbon nanowalls (HCNWs), where sp2-bonded graphene has been integrated with and over a three-dimensional curved wall-like network of sp3-bonded diamond. The spectroscopic studies such as X-ray absorption, Raman, and X-ray photoelectrons clearly reveal the coexistence of diamond and graphene in these nanowalls, while the detailed transmission electron microscopy studies confirm the unique microstructure where a diamond nanowall is encased by a multilayered graphene. Interestingly, these HCNWs yield a high double layer capacitance value of 0.43 mF cm-2 and electrode retention of 98\% over 10 000 cycles of charging/discharging in 1 M Na2SO4 electrolyte. The remarkable supercapacitive performance can be attributed to the 3D interconnected network of diamond nanowalls surrounded by highly conducting graphene. © 2019 American Chemical Society.

Journal of Physical Chemistry C

3D Hierarchical Boron-Doped Diamond-Multilayered Graphene Nanowalls as an Efficient Supercapacitor Electrode

In this paper, we explore the problem of establishing a network among the stocks of a market at high frequency level and give an application to program trading. Our work uses high frequency data from the National Stock Exchange, India, for the year 2014. To begin, we analyse the spectrum of the correlation matrix to establish the presence of linear relations amongst the stock returns. A comparison of correlations with pairwise mutual information shows the further existence of non-linear relations which are not captured by correlation. We also see that the non-linear relations are more pronounced at the high frequency level in comparison to the daily returns used in earlier work. We provide two applications of this approach. First, we construct minimal spanning trees for the stock network based on mutual information and study their topology. The year 2014 saw the conduct of general elections in India and the data allows us to explore their impact on aspects of the network, such as the scale-free property and sectorial clusters. Second, having established the presence of non-linear relations, we would like to be able to exploit them. Previous authors have suggested that peripheral stocks in the network would make good proxies for the Markowitz portfolio but with a much smaller number of stocks. We show that peripheral stocks selected using mutual information perform significantly better than ones selected using correlation. © 2019 Sharma, Habib. This is an open access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.

PLoS ONE

Mutual information based stock networks and portfolio selection for intraday traders using high frequency data: An Indian market case study

The propagation of rumours about rare but severe adverse vaccination or infection events through social networks can strongly impact vaccination uptake. Here we model a coupled behaviour-disease system where individual risk perception regarding vaccines and infection are shaped by their personal experiences and the experiences of others. Information about vaccines and infection either propagates through the network or becomes available through globally available sources. Dynamics are studied on a range of network types. Individuals choose to vaccinate according to their personal perception of risk and information about infection prevalence. We study events ranging from common and mild, to severe and rare. We find that vaccine and infection adverse events have asymmetric impacts. Vaccine (but not infection) adverse events may significantly prolong the tail of an outbreak. Similarly, introducing a small risk of a vaccine adverse event may cause a steep decline in vaccine coverage, especially on scale-free networks. Global dissemination of information about infection prevalence boosts vaccine coverage more than local dissemination. Taken together, these findings highlight the dangers associated with vaccine rumour propagation through scale-free networks such as those exhibited by online social media, as well as the benefits of disseminating public health information through mass media. © 2019, The Author(s).

The impact of rare but severe vaccine adverse events on behaviour-disease dynamics: a network model

Social distancing' during an infectious disease outbreak can play a major role in controlling the spread of the disease. Individuals' interests in isolating themselves however, are constrained by the inherent costs in it. Rational decision making requires comparing the cost of social distancing with the cost of being infected such as availability of the vaccines, drugs, and treatment facilities that may depend on the current epidemic burden in the community. To understanding these, we develop a differential population game model of social distancing integrating with a simple SIR model describing the disease process. Using several type of cost functions of infections, we compute the Nash equilibrium strategies under variable efficiencies of social distancing. We also derive the closed form of the analytical solution of the utility functions under a special case. Depending on the efficiency of social distancing and the functional dependence of the cost of infections, we have shown that individuals behave very rationally to isolate themselves. This information may be useful in designing the public health policies during an epidemic outbreak. © 2019 Oxford University Press. All rights reserved.

IMA Journal of Applied Mathematics (Institute of Mathematics and Its Applications)

Game dynamic model of social distancing while cost of infection varies with epidemic burden

The Al-induced crystallization of amorphous (a)-Si under thermal annealing and swift heavy ion irradiation has been investigated. The c-Al (50 nm)/a-Si (150 nm) thin films have been prepared on thermally oxidized Si-substrates. A set of samples have been annealed at temperatures ranging from 100 °C to 500 °C to achieve crystallization. Another set of similar samples have been irradiated at an elevated temperature of 100 °C using 100 MeV Ni+7 ions at fluences of 1 × 1012 ions-cm−2, 5 × 1012 ions-cm−2, 1 × 1013 ions-cm−2, and 5 × 1013 ions-cm−2. The crystallization of a-Si is observed at annealing temperature of 200 °C. The crystallinity increases with increasing temperature. On the other hand, irradiation using swift heavy ion leads to crystallization of a-Si at significantly lower temperature of 100 °C. The irradiation induced crystallization is explained in terms of creation of vacancies, interstitials and mixing of Si and Al atoms at a-Si/c-metal interface due to energy deposited by swift Ni ions. © 2019 Elsevier B.V.