Department of Chemistry

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We establish an analytical relation between the Bell-Clauser-Horne-Shimony-Holt (Bell-CHSH) inequality and weak measurement strengths under noisy conditions. We show that the analytical results obtained in this article are of utmost importance for proposing a new class of two-qubit mixed states for quantum information processing. Our analysis further shows that the states proposed here are better resources for quantum information in comparison to other two-qubit mixed entangled states. © 2018 Walter de Gruyter GmbH, Berlin/Boston 2018.

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Zeitschrift fur Naturforschung - Section A Journal of Physical Sciences

Correlations, Nonlocality and Usefulness of an Efficient Class of Two-Qubit Mixed Entangled States

Dynamics of hydration layers of a dimyristoylphosphatidylcholine (DMPC) bilayer are investigated using an all atom molecular dynamics simulation. Based upon the geometric criteria, continuously residing interface water molecules which form hydrogen bonds solely among themselves and then concertedly hydrogen bonded to carbonyl, phosphate, and glycerol head groups of DMPC are identified. The interface water hydrogen bonded to lipids shows slower relaxation rates for translational and rotational dynamics compared to that of the bulk water and is found to follow sub-diffusive and non-diffusive behaviors, respectively. The mean square displacements and the reorientational auto-correlation functions are slowest for the interfacial waters hydrogen bonded to the carbonyl oxygen since these are buried deep in the hydrophobic core among all interfacial water studied. The intermittent hydrogen bond auto-correlation functions are calculated, which allows breaking and reformations of the hydrogen bonds. The auto-correlation functions for interfacial hydrogen bonded networks develop humps during a transition from cage-like motion to eventual power law behavior of t-3/2. The asymptotic t-3/2 behavior indicates translational diffusion dictated dynamics during hydrogen bond breaking and formation irrespective of the nature of the chemical confinement. Employing reactive flux correlation analysis, the forward rate constant of hydrogen bond breaking and formation is calculated which is used to obtain Gibbs energy of activation of the hydrogen bond breaking. The relaxation rates of the networks buried in the hydrophobic core are slower than the networks near the lipid-water interface which is again slower than bulk due to the higher Gibbs energy of activation. Since hydrogen bond breakage follows a translational diffusion dictated mechanism, chemically confined hydrogen bond networks need an activation energy to diffuse through water depleted hydrophobic environments. Our calculations reveal that the slow relaxation rates of interfacial waters in the vicinity of lipids are originated from the chemical confinement of concerted hydrogen bond networks. The analysis suggests that the networks in the hydration layer of membranes dynamically facilitate the water mediated lipid-lipid associations which can provide insights on the thermodynamic stability of soft interfaces relevant to biological systems in the future. © 2018 Author(s).

Journal of Chemical Physics

Hydration dynamics of a lipid membrane: Hydrogen bond networks and lipid-lipid associations

A stretchable and compliant electrode surface of Au metal on polydimethylsiloxane (PDMS) is introduced in this study. A thin layer of Au nanoparticles is thus formed by a simple chemical reduction from aqueous Au salt solution with the AuPDMS gel surface itself acting as a reducing site. Employing the swelling behaviour of PDMS and Au nanoparticles affinity to bind with sulphur, an in-plane molecular device has been realized for measuring the conductance of thiol molecules. The device is capable of forming stable and robust linkages with Au. The molecules anchored between the Au islands are able to undergo reversible compression and tension, which shows the flexibility of the device. © 2018, Indian Academy of Sciences.

Bulletin of Materials Science

Fabrication of stretchable compliant electrodes on PDMS with Au nanoparticles

In this article, we readdress the question of importance of nonlocal correlations under real conditions. For characterizing nonlocal correlations, we use a three-qubit Svetlichny inequality whose violation confirms the existence of genuine nonlocal correlations between the qubits. For our purpose, we consider states in the three-qubit GHZ class states and establish an analytical relations between the expectation value of Svetlichny operator, state parameter, noise parameters, and weak measurement and its reversal operations. Interestingly, we found that the extent of violation of the Svetlichny inequality under the phase damping channel is independent of the state parameter and weak measurement strength for optimal weak measurement reversal strength, hence, bringing in the flexibility to start with any initial state instead of starting with a maximally entangled states only. On the other hand, if we fix the value of reverse weak measurement, then the expectation value of Svetlichny operator first increases, attains a maximum value and then decreases again. For depolarizing noise as well, we found that the weak measurements may be useful for protecting nonlocal correlations against the noise. Our analytical results further show an excellent agreement with numerical results in all above cases. © 2018, Springer Science+Business Media, LLC, part of Springer Nature.

International Journal of Theoretical Physics

Analysing Nonlocal Correlations in Three-qubit Partially Entangled States Under Real Conditions

LiMn1.5Ni0.5O4 with spinel type of structure was synthesized by sol-gel method and doped by different rare-earth elements (Nd, Gd and Dy). It was found that the inclusion of rare-earth element preserves the cubic spinel structure, leads to smaller particle size and improves the cyclic performance of the produced batteries. The best battery performance was obtained after doping the spinel structure by Gd. Among the used rare-earth elements Gd is the only one with stable oxidation state of 3 + which leads to stabilization of the Mn dissolution. Thus, the improvements observed in battery performance (rate performance and cycle life) are due to the superior structural stability of the doped active materials. It is concluded that the LiMn1.48Ni0.5Gd0.02O4 sample is the one with the best overall performance to act as active material for cathodes in rechargeable lithium-ion batteries. © 2017 Elsevier Ltd

Composites Part B: Engineering

Improved electrochemical performance of rare earth doped LiMn1.5-xNi0.5RExO4 based composite cathodes for lithium-ion batteries

The proton transfer reaction H3+ + CO → HCO+/HOC+ + H2 has gained considerable attention in the literature due to its importance in interstellar chemistry. The reaction products - formyl cation (HCO+) and isoformyl cation (HOC+) - are known to initiate multiple chemical reaction networks, resulting in complex molecules found in space. Several experimental and theoretical studies probing the structure and energetics of the [H3CO]+ system, HCO+/HOC+ product branching ratios, reaction mechanisms, etc., have been reported in the literature. In the present work, we investigated the H3+ + CO bimolecular reaction in the gas phase using direct dynamics methodology. The simulation conditions were chosen to mimic recently reported velocity map imaging experiments on the same reaction. The calculations were performed using the density functional PBE0/aug-cc-pVDZ level of electronic structure theory. Internal energy and scattering angle distributions of reaction products found from the simulations are in qualitative agreement with the experiment. However, the product branching ratios at low collision energies were in contrast with the experimental predictions. Interesting dynamical features were observed in the simulations, and detailed atomic level mechanisms are presented. Copyright © 2018 American Chemical Society.

Journal of Physical Chemistry A

Direct Chemical Dynamics Simulations of H 3 + + CO Bimolecular Reaction

In the present study, a combined theoretical and experimental approach is used to study the structural properties as well as the activity of isoborreverine. Additionally, the results are compared with the previously reported dimethyisoberrevrine. FT‒Raman and FT‒IR spectra were recorded in the solid phase and interpreted in terms of potential energy distribution. Good consistency was found between calculated and observed spectra. Moreover, 1H and 13C NMR spectra were recorded and compared with calculated results that were nicely matched. The time-dependent density functional theory is used to find the various electronic transitions and their nature within the molecule. Additionally, the chemical reactivity parameters of isoborreverine have been calculated. The inhibitory activity was analyzed by the comparison of binding energy and binding mode of interaction of isoborreverine and dimethylisoborreverine with the anti-P-glycoprotein. The results indicate that isoborreverine and dimethylisoborreverine have good affinity to anti-P-glycoprotein, and may interact with the catalytic site of the enzyme. Furthermore, the role of C–H … N intra-molecular hydrogen bond in the stability of the molecule is investigated on the basis of the topological properties of AIM theory and NBO analysis. © 2017 Elsevier B.V.

Journal of Molecular Structure

Structural and spectroscopic analysis of indole alkaloids: Molecular docking and DFT approach

Improved, streamlined total syntheses of natural tubulysins such as V (Tb45) and U (Tb46) and pretubulysin D (PTb-D43), and their application to the synthesis of designed tubulysin analogues (Tb44, PTb-D42, PTb-D47-PTb-D49, and Tb50-Tb120), are described. Cytotoxicity evaluation of the synthesized compounds against certain cancer cell lines revealed a number of novel analogues with exceptional potencies [e.g., Tb111: IC50 = 40 pM against MES SA (uterine sarcoma) cell line; IC50 = 6 pM against HEK 293T (human embryonic kidney cancer) cell line; and IC50 = 1.54 nM against MES SA DX (MES SA with marked multidrug resistance) cell line]. These studies led to a set of valuable structure-activity relationships that provide guidance to further molecular design, synthesis, and biological evaluation studies. The extremely potent cytotoxic compounds discovered in these investigations are highly desirable as potential payloads for antibody-drug conjugates and other drug delivery systems for personalized targeted cancer chemotherapies. © 2018 American Chemical Society.

Journal of the American Chemical Society

Improved Total Synthesis of Tubulysins and Design, Synthesis, and Biological Evaluation of New Tubulysins with Highly Potent Cytotoxicities against Cancer Cells as Potential Payloads for Antibody-Drug Conjugates

Monitoring live movements of human body parts is becoming increasingly important in the context of biomedical and human machine technologies. The development of wearable strain sensors with high sensitivity and fast response is critical to address this need. In this article, we describe the fabrication of a wearable strain sensor made of a Au micromesh partially embedded in polydimethylsiloxane substrate. The sensor exhibits a high optical transmittance of 85%. The effective strain range for stretching is 0.02%-4.5% for a gauge factor of over 10 8 . In situ scanning electron imaging and infrared thermal microscopy analysis have revealed that nanometric break junctions form throughout the wire network under strain; strain increases the number of such junctions, leading to a large change in the sheet resistance of the mesh. This aspect has been examined computationally with the findings that wire segments break successively with increasing strain and resistance increases linearly for lower values of strain and nonlinearly at higher values of strain because of formation of current bottlenecks. The semi-embedded nature of these Au microwires allows the broken wires to retract to the original positions, thus closing the nanogaps and regaining the original low resistance state. High repeatability as well as cyclic stability have been demonstrated in live examples involving human body activity, importantly while mounting the sensor in strategic remote locations away from the most active site where strains are highest. Copyright © 2018 American Chemical Society.

ACS Applied Materials and Interfaces

Cosmetically Adaptable Transparent Strain Sensor for Sensitively Delineating Patterns in Small Movements of Vital Human Organs

A series of dinuclear Zn(II) complexes [Zn2 (L1) (CH3OH)2(SCN) (OAc)](1), [Zn2 (L1) (CH3OH)2(N3)2](2) and [Zn2 (L1) (Cl)2(CH3OH)]·CH3OH (3) have been synthesized by the reaction of compartmental Schiff base ligand (H2L1) [N,N′-Bis(3-ethoxysalicylidenimino)-1,3-diaminopropane] with Zn(OAc)2·2H2O in presence of coligand like KSCN, NaN3 and NaCl respectively. X-ray diffraction analysis revealed that all the complexes are neutral and possess a 4-membered Zn2 (μ2-O)2 ring fastened by the unified coordination action of a doubly deprotonated ligand. In addition, solid state structure of the complexes display extensive intermolecular interaction which has been supported theoretically by Hirshfeld surface analysis with 2D Fingerprint plots. The synthesized Zn(II) metal complexes observed enhancement of luminescence emission compared to the parent Schiff base due to emanating ligand based intraligand (π→π∗) fluorescence. Additionally, Zn(II) metal complexes exhibited considerable antimicrobial potency against some important Gram +ve and Gram -ve bacteria. © 2017 Elsevier B.V.

Department of Computer Science & Engineering

Coordination of N,O-donor appended Schiff base ligand (H2L1) towards Zinc(II) in presence of pseudohalides: Syntheses, crystal structures, photoluminescence, antimicrobial activities and Hirshfeld surfaces