Distribution of the number of spanning regular subgraphs in random graphs

In this paper, we examine the moments of the number of d ‐factors in begin{align*}mathcal{ G}(n,p)end{align*} for all p and d satisfying d³ = o(p²n). We also determine the limiting distribution of the number of d ‐factors inside this range with further restriction that begin{align*}(1-p)sqrt{dn}toinftyend{align*} as n →∞.© 2012 Wiley Periodicals, Inc. Random Struct. Alg., 2013     

一种基于影像块组织的遥感数据分布式存储方法

云存储是解决动态增长的海量遥感数据产品存储管理难题的有效手段．针对云存储在遥感数据存储领域中存在的问题,提出了一种基于影像块组织的遥感数据分布式Key-Value存储模型,解决了分布式文件系统存储大规模影像块效率低下的问题,使遥感数据云存储具备了空间区域访问特性;结合开源分布式文件系统HDFS,实现了影像数据的分布式高效存储与空间区域检索．实验与分析表明,系统在多用户并发连接情况下可以维持较高的吞吐率,同时具备良好的可伸缩性和稳定性．     

Optimal partial-match retrieval

This paper studies the design of a system to handle partial-match queries from a file. A partial-match query is a specification of the value of zero or more fields in a record. An answer to a query consists of a listing of all records in the file satisfying the values specified.Aho and Ullman have considered the case when the probability that a field is specified in a query is independent of which other fields are specified. We consider here the more realistic case where the independence assumption is dropped. This leads to an optimization problem more general than that considered by Aho and Ullman. The major part of the paper is the presentation of an efficient algorithm for solving this optimization problem.     

Application to QSAR studies of 2-furylethylene derivatives

A quantitative structure–activity relationship (QSAR) is a mathematical model that relates a molecular structure to a physicochemical property or a biological activity. The log P of a set of 38 of 2-furylethylenes, biologically active substances exhibiting a broad spectrum of antimicrobial, antiparasitic, cytotoxic, carcinogenic and mutagenic activities, was modeled by using topological indices provided by TOPOCLUJ and DRAGON software packages. The models derived showed good stability and predictability (as given by the leave-one-out LOO cross-validation data). The results are compared with those reported in literature, obtained by different methodology.     

C/O能谱测井非弹谱的解析方法软件及应用

报道了快中子非弹性散射γ能谱测井, 非弹γ谱的新解析方法软件及应用. 新的解析方法包括:以标准非弹γ谱为基础, 对用NaI(Tl)探测器记录的256道地层非弹γ谱, 作定量解析, 求出各主要元素产额的方法; 以及求新的C/O和Ca/Si比的方法. 可同时求出三种C/O和Ca/Si比值, 即碳氧产额比、 重量百分含量比和原子比;钙硅比也如此. 所设计的软件功能强, 对于孔隙度为35％、 100％油饱和砂岩地层与100％水饱和砂岩地层（刻度井模型地层）, 碳氧原子比之差值>0.33, C/O测井油水差值提高了60％以上, 并求得了地层的含油饱和度. 取得了国内首创和领先的成果. In this paper, the new analyzing method & software and applications of enelactic spectra from Carbon/oxygen spectrometry log is reported. It were included that enelastic Gamma ray spectra(256 channels)of the formations by NaI(Tl) detector were analyzed quantitatively based on standard enelastic spectra, the methods which the ratio of elements yields and new ratio of C to O & of Ca to Si, the ratio of yield of C to O and the ratio of weight percent of C to O and the ratio of atoms C to O were found, and the corresponding ratio of Ca to Si were found simultaneously in new analyzing method. The difference value of the ratio of atoms C to O is greater than 0. 33 between 100% oil saturation and 100% water saturation in sandstone formation for porosity is thirty fife percent. The difference value between oil and water increase by a factor of 60%. In addition oil saturations curves changed with the depth were computed.     

Determination of lipophilicity of alpha-(4-phenylpiperazine) derivatives of N-benzylamides using chromatographic and computational methods

This paper describes the evaluation of lipophilicity of alpha-(4-phenylpiperazine) derivatives of N-benzylamides. We employed reversed-phase thin-layer chromatography (RP-TLC) and reversed-phase high performance liquid chromatography (RP-HPLC) as experimental methods, using mixtures of acetonitrile and water as the mobile phases with addition of 0.1%TFA in the HPLC experiments. Retention parameters (R(M)) and capacity factors (log k) determined by applying these methods were linearly dependent on the acetonitrile concentration and enabled us to estimate the relative lipophilicity factors: R(M0) and log k(0). These factors were compared with the calculated partition coefficients C log P obtained using several software packages. The results indicate that both experimental methods (RP-TLC and RP-HPLC) yielded similar results, and these methods enable determining the lipophilicity of alpha-(4-phenylpiperazine) derivatives of N-benzylamides. Significant correlations were found between log P values calculated by Pallas, ALOGPS and C log P Chem3D programs and the experimental data.     

Using Molecular Quantum Similarity Measures as Descriptors in Quantitative Structure-Toxicity Relationships

Abstract

In this paper molecular quantum similarity measures (MQSM) are used to describe molecular toxicity and to construct Quantitative Structure-Toxicity Relationships (QSTR) models. This study continues the recently described relationships between MQSM and log P values, which permits to use the theoretical MQSM as an alternative to the empirical hydrophobic parameter in QSPR studies. In addition a new type of MQSM is presented in this work: it is based on the expectation value of electron–electron repulsion energy. The molecular properties studied here, as application examples are aquatic toxicity, toxicology on Bacteria and inhibition of a macromolecule employing four different molecular sets.     

Random rates of growth and return: introducing the expo‐normal distribution

Expected values and standard deviations of the geometric means of independent positive random variables are useful indicators of the long‐term profitability of an investment, or survival of a biological population. Often these quantities cannot be evaluated in a closed form, or even if they can, there may be a choice between several probability models for the ‘annual’ growth factors. This paper formulates approximations for geometric means and standard deviations. It evaluates their performance and compares the best of them with the exact values for selected probability models of the annual factors. Among these is a new model for annual log‐returns, called the expo‐normal law. This is the law of log X, where X has a normal law conditioned on X>0. Its properties are developed in some detail. It is found that for the ranges of annual means and standard deviations typically encountered in financial applications, the longer horizon values depend little on the choice of probability model, and that, where possible, exact evaluation is computationally simpler than using approximations. Copyright © 2002 John Wiley & Sons, Ltd.     

A theoretical study on electronic structure and structure–activity properties of novel drug precursor 6‐acylbenzothiazolon derivatives

In this work, electronic properties and structure–activity relationship (SAR) parameters of 20 novel drug precursor 6‐acylbenzothiazolon derivatives with analgesic activity have been investigated theoretically by performing Austin Model‐1 (AM1) and DFT‐B3LYP/6‐31G (d) calculations with the aim to correlate the properties of each substance—particularly electronic properties and SAR parameters—with the biological interactions that are linked to their pharmacological effects. Their molecular properties were related to the biological activity of these drug precursor molecules. The relationship between octanol–water partition coefficient (log P) and each of the SAR parameters [E_LUMO–HOMO, molecular volume (V_m), ionization potential (IP), electron affinity, electronegativity (χ), chemical hardness (η), chemical softness (S), electrophilic index (ω), and molar refractivity] present linear correlation except for IP and χ. This result suggests that there are future prospects for designing or developing new drugs based on the correlation between the theoretically calculated parameters. According to AM1 calculation, the values of heat of formation of 6‐acylbenzothiazolon derivatives are negative (exothermic), which shows that these molecules are thermodynamically stable. E_LUMO–HOMO energy levels of the studied molecules are 4–5 eV, which also indicate that they are kinetically unstable. © 2011 Wiley Periodicals, Inc. Int J Quantum Chem, 2011     

Au nanorods decorated TiO2 nanobelts with enhanced full solar spectrum photocatalytic antibacterial activity and the sterilization file cabinet application

TiO₂ photocatalysts have been widely studied and applied for removing bacteria, but its antibacterial efficiency is limited to the ultraviolet (UV) range of the solar spectrum. In this work, we use the gold (Au) nanorods to enhance the visible and near-infrared (NIR) light absorption of TiO₂ NBs, a typical UV light photocatalyst, thus the enhancement of its full solar spectrum (UV, visible and NIR) photocatalytic antibacterial properties is achieved. Preliminary surface plasmon resonance (SPR) enhancement photocatalytic antibacterial mechanism is suggested. On one hand, transverse and longitudinal SPR of Au NRs is beneficial for visible and NIR light utilization. On the other hand, Au NRs combined with TiO₂ NBs to form the heterostructure, which can improve the photogenerated carrier separation and direct electron transfer increases the hot electron concentration while Au NRs as the electron channel can well restrain charge recombination, finally produces the high yield of radical oxygen species and exhibits a superior antibacterial efficiency. Furthermore, we design a sterilization file cabinet with Au NR/TiO₂ NB heterostructures as the photocatalytic coating plates. Our study reveals that Au NR/TiO₂ NB heterostructure is a potential candidate for sterilization of bacteria and archives protection.