Search of truncation of (N−1) electron basis containing full connected triple excitations in computing main and satellite ionization potentials via Fock‐space coupled cluster approach

A valence‐universal multireference coupled cluster (VUMRCC) theory, realized via the eigenvalue independent partitioning (EIP) route, has been implemented with full inclusion of triples excitations for computing and analyzing the entire main and several satellite peaks in the ionization potential spectra of several molecules. The EIP‐VUMRCC method, unlike the traditional VUMRCC theory, allows divergence‐free homing‐in to satellite roots which would otherwise have been plagued by intruders, and is thus numerically more robust to obtain more efficient and dependable computational schemes allowing more extensive use of the approach. The computed ionization potentials (IPs) as a result of truncation of the (N−1) electron basis manifold involving virtual functions such as 2h‐p and 3h‐2p by different energy thresholds varying from 5 to 15 a.u. with 1 a.u. intervals as well as thresholds such as 20, 25, and 30 a.u. have been carefully looked into. Cutoff at around 25 a.u. turns out to be an optimal threshold. Molecules such as C₂H₄ and C₂H₂ (X = D,T), and N₂ and CO (X = D,T,Q) with Dunning's cc‐pVXZ bases have been investigated to determine all main and 2h‐p shake‐up and 3h‐2p double shake‐up satellite IPs. We believe that the present work will pave the way to a wider application of the method by providing main and satellite IPs for some problematic N‐electron closed shell systems. © 2013 Wiley Periodicals, Inc.     

Anti-glycating and anti-oxidant compounds from traditionally used anti-diabetic plant Geigeria alata(DC) Oliv. & Hiern.

Abstract

A new sesquiterpene lactone geigerianoloide (1) and four known flavonoids axillarin (2), quercetin (3), 3-methoxy-5,7,3',4'-tetrahydroxy-flavone (4) and hispidulin (5) were isolated from Geigeria alata (DC) Oliv. & Hiern. (Asteraceae). Structures were deduced using ¹H- and ¹³C- NMR spectroscopy, mass spectrometry, while the structure of compound 1 was also deduced using X-ray crystallography technique.

Geigeria alata is traditionally used for diabetes, therefore compounds were tested for anti-glycation activity, in which compounds 2 and 3 showed potent activities (IC₅₀ values of 246.97?±?0.83 and 262.37?±?0.22 µM, respectively) compared to IC₅₀ value 294.50?±?1.5 µM of rutin. Moreover, compound 4 exhibited a comparable activity to rutin (IC₅₀?=?293.28?±?1.34 µM). Compound 5 showed a weak activity.

Compounds 2, 3, and 4 exhibited potent DPPH radical scavenging activity (IC₅₀?=?0.1?±?0.00, 0.13?±?0.00 and 0.15?±?0.01 µM, respectively). Compounds 2, 3, and 4 demonstrated significant superoxide anion scavenging activity with IC₅₀ values of 0.14?±?0.001, 0.17?±?0.00, and 0.11?±?0.006 µM, respectively.     

Probabilistic Teleportation of a Single Qubit: Unearthing New W-Class of States

Journal of Experimental and Theoretical Physics - In this work, we propose a probabilistic teleportation protocol to teleport a single qubit via three-qubit W-states using two-qubit measurement...     

Axial instability of double-nanobeam-systems

This Letter considers the axial instability of double-nanobeam-systems. Eringen's nonlocal elasticity is utilized for modelling the double-nanobeam-systems. The nonlocal theory accounts for the small-scale effects arising at the nanoscale. The small-scale effects substantially influence the instability (or buckling) of double-nanobeam-systems. Results reveal that the small-scale effects are higher with increasing values of nonlocal parameter for the case of in-phase (synchronous) buckling modes than the out-of-phase (asynchronous) buckling modes. The increase of the stiffness of the coupling elastic medium in double-nanobeam-system reduces the small-scale effects during the out-of-phase (asynchronous) buckling modes. Analysis of the scale effects in higher buckling loads of double-nanobeam-system with synchronous and asynchronous modes is also discussed in this Letter. The theoretical development presented herein may serve as a reference for nonlocal theories as applied to the instability analysis of complex-nanobeam-system such as complex carbon nanotube system.     

Interpreting nucleation as a network formation process

In this paper we interpret nucleation as a network formation process. Inspired by this interpretation we propose a social network model which produces networks with communities.     

A new topological degree theory for perturbations of the sum of two maximal monotone operators

Let X be an infinite dimensional real reflexive Banach space with dual space X^∗ and G⊂X, open and bounded. Assume that X and X^∗ are locally uniformly convex. Let T:X⊃D(T)→2^X∗ be maximal monotone and strongly quasibounded, S:X⊃D(S)→X^∗ maximal monotone, and C:X⊃D(C)→X^∗ strongly quasibounded w.r.t. S and such that it satisfies a generalized (S₊)-condition w.r.t. S. Assume that D(S)=L⊂D(T)∩D(C), where L is a dense subspace of X, and 0∈T(0),S(0)=0. A new topological degree theory is introduced for the sum T+S+C, with degree mapping d(T+S+C,G,0). The reason for this development is the creation of a useful tool for the study of a class of time-dependent problems involving three operators. This degree theory is based on a degree theory that was recently developed by Kartsatos and Skrypnik just for the single-valued sum S+C, as above.     

Structured eigenvalue condition numbers and linearizations for matrix polynomials

This work is concerned with eigenvalue problems for structured matrix polynomials, including complex symmetric, Hermitian, even, odd, palindromic, and anti-palindromic matrix polynomials. Most numerical approaches to solving such eigenvalue problems proceed by linearizing the matrix polynomial into a matrix pencil of larger size. Recently, linearizations have been classified for which the pencil reflects the structure of the original polynomial. A question of practical importance is whether this process of linearization significantly increases the eigenvalue sensitivity with respect to structured perturbations. For all structures under consideration, we show that this cannot happen if the matrix polynomial is well scaled: there is always a structured linearization for which the structured eigenvalue condition number does not differ much. This implies, for example, that a structure-preserving algorithm applied to the linearization fully benefits from a potentially low structured eigenvalue condition number of the original matrix polynomial.     

Evaluation of Morphology and Deformation Micromechanisms in Multilayered PP/PS Films: An Electron Microscopy Study

Nanostructured polymers and ultra-thin polymer layers are used more and more in technical applications like nanotechnology and microelectronics. Therefore, it is really important to understand the size-scale dependent properties as bulk polymers become thinner and more two-dimensional. Here the morphology as well as the macroscopic and the microscopic deformation behaviour of multilayered films of polypropylene (PP) and polystyrene (PS) have been investigated. For investigation different microscopic techniques and tensile testing were used. The films were prepared by multilayer coextrusion, whereas the composition of PP and PS and the film thickness – and therefore the thickness of each layer – varied. The thinnest calculated thickness of a single layer was about 5 nm. It is shown that the PP/PS films consist usually of homogeneous layers with only few defects. As the composition of PP/PS deviates strongly from 50/50 or the films get thinner the number of defects increases and the layered system turns to irregular lamellar system. In macroscopic tensile tests the small PS layers affect the elongation at break enormously: Most of the samples are brittle. For the films with a composition of PP/PS 90/10 and the film PP/PS 70/30 with a film thickness of 25 µm an elongation at break of 66% and higher could be reached. Transmission electron microscopy on these samples shows that the layers are characterized by plastic yielding in local deformation zones.