Local response dispersion method in periodic systems: Implementation and assessment

We report the implementation of the local response dispersion (LRD) method in an electronic structure program package aimed at periodic systems and an assessment combined with the Perdew–Burke–Ernzerhof (PBE) functional and its revised version (revPBE). The real‐space numerical integration was implemented and performed exploiting the electron distribution given by the plane‐wave basis set. The dispersion‐corrected density functionals revPBE+LRD was found to be suitable for reproducing energetics, structures, and electron distributions in simple substances, molecular crystals, and physical adsorptions. © 2014 Wiley Periodicals, Inc.     

Paths and tableaux descriptions of Jacobi-Trudi determinant associated with quantum affine algebra of type <Emphasis Type="Italic">D</Emphasis><Subscript><Emphasis Type="Italic">n</Emphasis></Subscript>

We study the Jacobi-Trudi-type determinant which is conjectured to be the q-character of a certain, in many cases irreducible, finite-dimensional representation of the quantum affine algebra of type D _n . Unlike the A _n and B _n cases, a simple application of the Gessel-Viennot path method does not yield an expression of the determinant by a positive sum over a set of tuples of paths. However, applying an additional involution and a deformation of paths, we obtain an expression by a positive sum over a set of tuples of paths, which is naturally translated into the one over a set of tableaux on a skew diagram.     

A theoretical investigation of (−)-deprenyl (selegiline) as a radical scavenger

The chemical reactions between (−)-deprenyl and ·OH or ·OOH were studied using molecular orbital theory, with N,N-dimethylpropargylamine as a model. (−)-Deprenyl was confirmed to be a good radical scavenger. The active site was the acetylenic part and ·OH- or ·OOH was trapped on either acetylenic carbon. The activation energies were about 10–20 kcal/mol. The resulting ·OH- or ·OOH-adducts, still radicals, trapped further radicals on the remaining carbon of the acetylenic part. The final double trapping products were at extraordinarily lower energy levels than the original reactants by 50–70 kcal/mol. The secondary transition states were not detected, suggesting that the reactions occurred at once or in a cascade. Some results with the model system were verified by the results with the real (−)-deprenyl system. Received: 6 October 1999 / Accepted: 5 March 2000 / Published online: 21 June 2000     

Preparation of 1,6‐naphthyridine‐2,5(1H,6H)‐diones

Novel method for the synthesis of 3‐acyl‐1,6‐dialkyl‐7‐methyl‐1,6‐naphthyridine‐2,5(1H,6H)‐diones (2) was developed. The reaction of 2‐acyl‐1‐alkylamino‐1‐ethoxyethylenes (1) with acetyl chloride or β‐keto amide 3 with acetyl chloride in the presence of p‐toluenesulfonic acid gave 2 in moderate yield (14‐59% yield).     

Multiple LO scattering in indium iodide

Resonant secondary emission is investigated in the energy range around the direct exciton in orthorhombic InI. Spectra at liquid nitrogen temperature exhibit multiple LO lines with characteristic intensity alternation as in InBr at 2K. Incident photon energy dependence of their scattering intensities is also studied. Pronounced outgoing resonance with 1s exciton is found in each LO line.     

Chirality transmission via tandem sigmatropic rearrangement: Regio- and stereochemical outcome in the tandem Wittig—oxy-Cope sequence of allyl cis-5-methyl-2-cyclohexenyl ether

The titled sigmatropic sequence proceeds with complete net retention of configuration, and surprisingly, suffers from a regiochemical complication arising mainly from the unexpected competition of the [2,3]- vs. [1,2]-shift in the Wittig process, as revealed by the use of the deuterium-labeled substrate.     

Anamorphic Focusing Optical System for Laser-Diode-Array

A focusing optical system for a semiconductor laser-diode-array is described. The high-power array consists of a number of minuscule light sources (quantum wells) as well as a stratified structure, so that it requires several design techniques to focus as a pumping source for a laser-diode-pumped solid state laser. Some design techniques for such a focusing system are proposed with examples of the design of an anamorphic optical system.