Symmetry specified enumeration of substituted derivatives: an easy solution to the complex problem

Several sophisticated methods to solution of symmetry specified enumeration problems are available in the modern literature. In this paper we propose a simple technique that allows one to manually compute the exact numbers of fixed-symmetry derivatives for a given structure either with inclusion or ignoring the substitution patterns. The basic idea of the method suggested consists in the derivation of Pólya-like cycle indices for the automorphism groups of specially constructed orbit partition graphs; the expansion of these indices and subsequent simple calculations result in the desired numbers of substituted derivatives with achiral substituents. Limitations of the new technique (and a method suggested earlier) depend on the relevance of the orbit partitions for particular subgroups of the point symmetry group. For illustration purposes, the results obtained for the prismane (D _3h ) and adamantane (T _d ) structures are discussed. In the former case the numbers of substituted derivatives can be found for all subgroups of the D _3h group, whereas in the latter case these numbers can be determined for eight out of eleven subgroups of the T _d point symmetry group. This work is based on the text of the lecture presented by the authors at the 5th All-Russia Conference on Molecular Modeling (Moscow, April 2007). The paper deals with the methodology and detailed treatment of applied aspects related to solution of enumeration problems for substituted derivatives with prescribed symmetry groups. Unlike the known methods of symmetry specified enumeration, the technique suggested is simple enough and may be regarded as generalization of the Pólya methodology, which is widely used by chemists. Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 2, pp. 227–245, February, 2008.     

A general Hsu-Robbins-Erdős Type estimate of tail probabilities of sums of independent identically distributed random variables

Periodica Mathematica Hungarica - Let X 1,X 2,... be a sequence of independent and identically distributed random variables, and put % MATHTYPE!MTEF!2!1!+-%...     

Rapid syntheses of oligo(p-phenyleneethynylene)s via iterative convergent approach

A general and controlled bidirectional growth strategy enable a very rapid and efficient construction of oligo(phenyleneethynylene)s possessing functional groups such as methylthio and thioacetate groups at both ends. The strategy employs only one reaction type with good to moderate yields to grow the conjugated chains. The synthesis is efficient and can give 23 benzene rings and 22 carbon-carbon triple bonds in the conjugated chains. The compounds are fully characterized by ¹H and ¹³C NMR and UV/vis and fluorescence spectroscopy.     

Covering group and graph of discretized volumes

We consider a discretized volume V consisting of finite, congruent and attached copies of a tile t. We find a group L _V the orbit of which, when applied to t, is just V. We show the connection between the structural matrixQ in the formal solution of a boundary value problem formulated for volume V and the so called auxiliary matrix of the graph Γ _v associated with V. We show boundary value problems to be isomorphic if the graphs associated with the volumes are isomorphic, or, if the covering groups are Sunada pairs.     

Surface plasmon polariton scattering by small ellipsoid particles

Scattering of surface plasmon polaritons (SPP’s) by small ellipsoid particles placed near a dielectric–metal interface is theoretically considered. Using the Green’s function formalism and the dipole approximation, we consider the differential and total scattering cross-sections associated with the SPP-to-SPP scattering as well as with the SPP scattering into waves propagating away from the interface, analyzing the influence of system parameters. As an example, scattering cross-sections of differently shaped gold spheroid particles placed near an air–gold interface are evaluated at the light wavelength of 800 nm. It is shown that the differential and total cross-sections depend strongly upon the particle-to-surface distance, the ratio between the major and minor axes and their orientation with respect to both the interface and the direction of SPP incidence. Implications of the obtained results to the design of SPP micro-optical components are also discussed.     

Electronic structures and ferroelectric properties of ABi2Ta2O9 (A=Ca, Sr, and Ba)

The electronic structures of ABi₂Ta₂O₉ (A=Ca, Sr, and Ba) were calculated by using first-principles under optimized structure. As the size of A-site cation decreases from that of Ba²⁺ to Ca²⁺, the band-gap between O 2p and Ta 5d increases from 2.0 to 2.9 eV, which responses to the stronger orbital hybridizations between Ta 5d and O 2p orbits favoring improvement of the ferroelectric property, decrease in leakage current, and increase in both spontaneous polarization and Curie temperature by the structural distortion. In contrast to CaBi₂Ta₂O₉ and SrBi₂Ta₂O₉, the hybridization between Ba 5p orbits and O 2p orbits in BaBi₂Ta₂O₉ has better structural stability.     

液态金属流的表面张力问题中的两点边值问题解的存在性

本文讨论了在区域提纯过程中，研究液态金属流的表面张力时提出的一个带有非负参数Ｑ的两点边值问题．利用上、下解方法和Ｓｃｈａｕｄｅｒ不动点定理，证明了当０Ｑ８５１时，该问题至少有一个解，对已有结果０Ｑ＜１进行了重要的改进．     

A laser micro-chopper approach for molecular beam probe

A laser micro-chopper has been designed to respond fast to a molecular beam. A method of spectral structure measurement is established to analyse the responding signals. In experiments, the minimum detectable signals correspond to an air molecular-beam intensity of 5 × 10⁸/s     

Spectral shift function and trace formula

The complete proofs of Krein’s theorem on the spectral shift function and the trace formula are given for a pair of self-adjoint operators such that either (i) their difference is trace-class or (ii) the difference of their resolvents is trace-class. The proofs, essentially due to Krein, is based on Herglotz’s theorem on the boundary value of the analytic functions whose imaginary part is non-negative on the upper half plane, and an almost optimal class of functions are obtained for which the trace formula is valid. Also an alternative method based on Weyl-von Neumann’s theorem for self-adjoint operators, avoiding the complex function theory and inspired by Voiculescu’s work, is given for the first case. Furthermore, some applications of the spectral shift function have been discussed.