Time operators for quantum walks

Letters in Mathematical Physics - We study time operators for discrete-time quantum systems. Quantum walks are typical examples. We construct time operators for one-dimensional homogeneous quantum...     

Direct Introduction of a Dimesitylboryl Group Using Base‐Mediated Substitution of Aryl Halides with Silyldimesitylborane

The first dimesitylboryl substitution of aryl halides with a silylborane bearing a dimesitylboryl group in the presence of alkali‐metal alkoxides is described. The reactions of aryl bromides or iodides with Ph₂MeSi?BMes₂ and Na(OtBu) afforded the desired aryl dimesitylboranes in good to high yields and with high borylation/silylation ratios. Selective reaction of the sterically less‐hindered C?Br bond of dibromoarenes provided monoborylated products. This reaction was used to rapidly construct a D‐π‐A aryl dimesityl borane with a non‐symmetrical biphenyl spacer.     

Control of the Solid‐State Chiral Optical Properties of a Supramolecular Organic Fluorophore Containing 4‐(2‐Arylethynyl)‐Benzoic Acid

The solid‐state chiral optical properties of a 4‐(2‐arylethynyl)‐benzoic acid/amine supramolecular organic fluorophore can be controlled by changing the arylethynyl group of the achiral 4‐(2‐arylethynyl)‐benzoic acid component molecule rather than the chirality of the amine component molecule.     

Tomographic implementation of astronomical speckle imaging from bispectra

A bispectral method for astronomical speckle imaging utilizes an average speckle bispectrum of an object to derive its Fourier phase. There has been, however, a problem in conventional bispectral algorithm owing to difficulty in processing bispectral data in a four-dimensional (4D) space. In this paper, we propose an implementation to overcome this problem, where a one-dimensional (1D) object projection is reconstructed from a two-dimensional (2D) average bispectrum of speckle projections, and object projections so obtained at various angles are then tomographically combined into a 2D object image. In this tomographic approach, processes are separable into those for individual projection angles, implying that bispectral data required to be stored at a time are from 4D to 2D and computation time can be substantially reduced by parallelizing angle-by-angle processes. We have performed experiments using simulated and observed data, and have demonstrated the feasibility of the present approach with an achievable accuracy comparable to that of a conventional approach.     

Fast image enlargement using predefined codebook and eigenspace backprojection for lost pixel

In this paper, a new image enlargement method applying the backprojection for lost pixel (BPLP) to the predefined codebook-based method is proposed. BPLP is a method for image restoration. In BPLP, the eigenspace reflecting the characteristics of an input image is generated from the remained pixels and is used to restore the missing pixels. In the proposed method, the eigenspace is replaced by one generated from the predefined codebook (PDC). PDC represents edge-blurring properties in a small image patch and consists of pairs of low- and high-frequency image patches on various edge patterns. By replacing the PDC-based estimation of lost high-frequency components with BPLP, a fast image enlargement method retaining its performance can be developed. Through some experiments, the effectiveness of the proposed method was demonstrated. Especially, it was confirmed that the processing time of the proposed method was shortened to about 1/50 that of the PDC-based method.     

Dehydration‐fragmentation mechanism of cathinones and their metabolites in ESI‐CID

Various cathinone‐derived designer drugs (CATs) have recently appeared on the drug market. This study examined the mechanism for the generation of dehydrated ions for CATs during electrospray ionization collision‐induced dissociation (ESI‐CID). The generation mechanism of dehydrated ions is dependent on the amine classification in the cathinone skeleton, which is used in the identification of CATs. The two hydrogen atoms eliminated during the dehydration of cathinone (primary amine) and methcathinone (secondary amine) were determined, and the reaction mechanism was elucidated through the deuterium labeling experiments. The hydrogen atom bonded to the amine nitrogen was eliminated with the proton added during ESI, in both of the tested compounds. This provided evidence that CATs with tertiary amine structures (such as dimethylcathinone and α‐pyrrolidinophenones [α‐PPs]) do not undergo dehydration. However, it was shown that the two major tertiary amine metabolites (1‐OH and 2″‐oxo) of CATs generate dehydrated ions in ESI‐CID. The dehydration mechanisms of the metabolites of α‐pyrrolidinobutiophenone (α‐PBP) belongs to α‐PPs were also investigated. Stable‐isotope labeling showed the dehydration of the 1‐OH metabolite following a simple mechanism where the hydroxy group was eliminated together with the proton added during ESI. In contrast, the dehydration mechanism of the 2″‐oxo metabolite involved hydrogen atoms in three or more locations along with the carbonyl group oxygen, indicating that dehydration occurred via multiple mechanisms likely including the rearrangement reaction of hydrogen atoms. These findings presented herein indicate that the dehydrated ions in ESI‐CID can be used for the structural identification of CATs.     

A new set of atomic radii for accurate estimation of solvation free energy by Poisson–Boltzmann solvent model

The Poisson–Boltzmann implicit solvent (PB) is widely used to estimate the solvation free energies of biomolecules in molecular simulations. An optimized set of atomic radii (PB radii) is an important parameter for PB calculations, which determines the distribution of dielectric constants around the solute. We here present new PB radii for the AMBER protein force field to accurately reproduce the solvation free energies obtained from explicit solvent simulations. The presented PB radii were optimized using results from explicit solvent simulations of the large systems. In addition, we discriminated PB radii for N‐ and C‐terminal residues from those for nonterminal residues. The performances using our PB radii showed high accuracy for the estimation of solvation free energies at the level of the molecular fragment. The obtained PB radii are effective for the detailed analysis of the solvation effects of biomolecules. © 2014 The Authors Journal of Computational Chemistry Published by Wiley Periodicals, Inc.     

Color removal method considering perceived lightness

Optical Review - A novel color removal method for digital color images is proposed. In this method, differences of colors in an input color image are reflected effectively, and the perceived...