Electronic charge transport through ZnO nanoribbons

I–V characteristics of ZnO nanoribbons (NRs) have been investigated using density functional theory coupled to non-equilibrium Green’s Function. The current through the NRs drops with the increasing NR width, leveling off to 1.66 and 0.42 µA in zig-zag and arm-chair NRs respectively for widths ~20 Å at 3 V of electrical bias. The transconductance as well as the current flowing through the arm-chair NRs decays exponentially with NR width for both odd and even number of dimer lines traversed. The current through the zig-zag NRs falls off exponentially with NR width, being insensitive to the odd or even numbers of zig-zag lines appearing along the normal to the charge transport direction.     

Selective fluorescence resonance energy transfer from serum albumins to a bio-active 3-pyrazolyl-2-pyrazoline derivative: A spectroscopic analysis

A novel fluorescent probe and pharmaceutically significant: 3-pyrazolyl-2-pyrazoline derivative (PYZ) has been selected as an acceptor molecule for fluorescence resonance energy transfer (FRET) interaction with serum albumins. Steady state and time resolved fluorescence techniques were applied to elucidate the nature of interaction of PYZ with serum albumins (BSA and HSA). Negligible FRET mediated emission occurred in the case of HSA but an efficient FRET mediated emission resulted in case of BSA. To gain further insight into the FRET selectivity of PYZ with the proteins, FRET from L-tryptophan (donor; native tryptophan) to PYZ (acceptor) was performed with the aim of getting an idea about the steric restrictions imposed on PYZ by the other groups present in BSA and HSA. The studies revealed that the surface bound Trp-134 in BSA allows an efficient FRET process with PYZ while the buried Trp-214 in HSA does not. The unusual selectivity for FRET in case of PYZ and the serum albumins has also been attributed to the complex structure of PYZ due to the presence of bulkier phenyl moieties in it. The complex nature of the excited state photophysics of tryptophan (Trp) in proteins also accounts for this FRET selectivity of PYZ with BSA and HSA.     

Sensitized multiphoton dissociation of UF6 IN SF6-UF6 mixtures by a tea CO2 laser

UF₆ undergoes decomposition in the presence of SF₆ when mixtures of both are irradiated with a TEA CO₂ laser. The mechanism for UF₆ decomposition may involve vibrational energy transfer from excited SF₆ and laser absorption from the same laser pulse by excited UF₆ in its vibrational quasi-continuum     

Halogen-Bonded Assemblies of Arylene Imides and Diimides: Insight from Electronic,Structural, and Computational Studies

Halogen-bonding interactions in electron-deficient π scaffolds have largely been underexplored. Herein, the halogen-bonding properties of arylene imide/diimide-based electron-deficient scaffolds were studied. The influence of scaffold size, from small (phthalimide) to moderately sized (pyromellitic diimide or naphthalenediimides) to large (perylenediimide), axial-group modification, and number of halo substituents on the halogen bonding and its self-assembly was probed in a set of nine compounds. The structural modification leads to tunable optical and redox properties. The first reduction potential ranges between −1.09 and −0.17 V (vs. SCE). Two of the compounds, that is, 6 and 9 , have deep-lying LUMOs with values reaching −4.2 eV. Single crystals of all nine systems were obtained, which showed Br ⋅⋅⋅ O, Br ⋅⋅⋅ Br, or Br ⋅⋅⋅ π halogen-bonding interactions, and a few systems are capable of forming all three types. These interactions lead to halogen-bonded rings (up to 12-membered), which propagate to form stacked 1D, 2D, or corrugated sheets. A few outliers were also identified, for example, molecules that prefer C−H ⋅⋅⋅ O hydrogen bonding over halogen bonding, or noncentrosymmetric rather than centrosymmetric organization. Computational studies based on Atoms in Molecules and Natural Bond Orbital analysis provided further insight into the halogen-bonding interactions. This study can lead to a predictive design tool-box to further explore related systems on surfaces reinforced by these weak directional forces.     

Thermosolutal Convection in a Rectangular Concentric Annulus: A Comprehensive Study

This investigation presents numerical treatment of governing equations pertaining to thermosolutal flow within an annulus and an application of a model describing the important physical phenomenon as found in muffle furnace. The inner side of the annulus is exposed to high temperature and high solute concentration while the outer side of the annulus is maintained at low temperature and low solute concentration. Darcy-Brinkman-Forchheimer model is used to study the flow, heat and solute transfer in a non-Darcian saturated porous media. The solution is obtained upon application of control volume integration. Modified MAC method is used for the numerical solution of governing equations. Gradient dependent consistent hybrid upwind scheme of second order (GDCHUSSO) is used for discretization of the convective terms. The parameters such as Rayleigh-Darcy number, Darcy number, buoyancy ratio and width ratio, that govern the flow phenomenon have been identified and their effects are critically examined. The fluid flow pattern in the annular space and the associated heat and mass transfer are conceptualized from the obtained isoconcentration, isotherm and flowline contour maps.     

A new and general route to 2-pyrrolylglycine, 2-pyrrolylalanine and homo-2-pyrrolylalanine derivatives

A general route to α-, β- and γ-pyrrole-branched α-amino acid derivatives has been developed, which featured a one-pot ring-closing metathesis and aromatization reaction as the key step.     

Solving a class of modular polynomial equations and its relation to modular inversion hidden number problem and inversive congruential generator

In this paper we revisit the modular inversion hidden number problem (MIHNP) and the inversive congruential generator (ICG) and consider how to attack them more efficiently. We consider systems of modular polynomial equations of the form \(a_{ij}+b_{ij}x_i+c_{ij}x_j+x_ix_j=0~(\mathrm {mod}~p)\) and show the relation between solving such equations and attacking MIHNP and ICG. We present three heuristic strategies using Coppersmith’s lattice-based root-finding technique for solving the above modular equations. In the first strategy, we use the polynomial number of samples and get the same asymptotic bound on attacking ICG proposed in PKC 2012, which is the best result so far. However, exponential number of samples is required in the work of PKC 2012. In the second strategy, a part of polynomials chosen for the involved lattice are linear combinations of some polynomials and this enables us to achieve a larger upper bound for the desired root. Corresponding to the analysis of MIHNP we give an explicit lattice construction of the second attack method proposed by Boneh, Halevi and Howgrave-Graham in Asiacrypt 2001. We provide better bound than that in the work of PKC 2012 for attacking ICG. Moreover, we propose the third strategy in order to give a further improvement in the involved lattice construction in the sense of requiring fewer samples.     

The effects of different possible modes of uniaxial strain on the tunability of electronic and band structures in $$\text {MoS}_2$$ monolayer nanosheet via first-principles density functional theory

Although it is important for the study of graphene, identifying and characterizing the number of graphene layers is challenging. In this paper, we calculate graphene’s transmission. The result shows that the phase change is more sensitive than the intensity change when light passes through graphene in some THz frequencies. Based on this fact, a simple route is presented for identifying the single or few layers of graphene sheets by using terahertz phase contrast microscopy (TPCM). The route is fast, and easy to be carried out.     

RAMA stain: A fast,sensitive and less protein‐modifying CBB R250 stain

SDS‐PAGE and CBB staining are two of the most popular methods used for protein analysis. Although many reports that describe such staining methods have been published, these conventional protocols require several hours or days for staining and de‐staining. In this study we describe a recently developed, fast and sensitive CBB staining method that utilizes the staining solution of RAMA that consists of the low‐cost reagents: CBB R250, acetic acid, methanol and ammonium sulfate, and the destaining solution of water. Our method dose dependently detects 12 nanograms protein within 60 min and with a wide protein spectrum. Although the features of the dose‐dependent relationship depend upon protein amounts and protein types, for most of the protein samples tested, a linear relationship was observed in the region from 12 to 330 ng. Moreover, through further washing, the detection sensitivity of protein is enhanced and reaches a maximum at 1.4 ng and then gradually decreases in the de‐staining process. It has been shown recently through MS analyses that the sensitive colloidal CBB staining methods frequently result in artifactual methylations due to the strong acid and long contact during staining and the destaining processes. Such artifacts were reported to be reduced by the replacement of strong inorganic acid with acetic acid and because RAMA utilizes acetic acid and is in contact with the proteins for a short time during staining and de‐staining, it is expected that in vitro artifacts will be reduced. Finally, MS analyses of RAMA‐stained protein bands were revealed not to have been methylated.