Surface Electrostatic Potentials of Polychlorinated Dibenzo-p-dioxins and Their Applications in the Quantitative Structure-properties Relationships

Polychlorinated dibenzo-p-dioxins（PCDDs） are a group of important persistent organic pollutants.They are highly toxic and persistent in environment.In the present study,geometrical optimization and electrostatic potential calculations have been performed for 75 PCDD congeners and dibenzo-p-dioxin（DD） at the HF/6-31G＊ level of theory.A number of statistically based parameters have been extracted.Linear relationships between vapor pressures（logpL）,aqueous solubilities（logSw）,n-octanol/water partition coefficients（logKow） of PCDDs and structural descriptors have been established by stepwise linear regression analysis.The result shows that the quantities derived from the surface electrostatic potentials Vmin,Π,and Vs,av＋,together with Vmc（the molecular volume） and ELUMO（the energy of the lowest unoccupied molecular orbital） can be well used to express the quantitative structure-property relationships of PCDDs.Predictive capabilities of the models have also been demonstrated by leave-one-out cross-validation with the cross-validated correlation coefficient（Rcv） above 0.97.Based on these QSPR models,the predicted values have been presented for those PCDD congeners whose experimentally determined physicochemical properties are unavailable.

Novel UML and Interaction Design Based Paradigm of Multimedia Software Design

With Internet technology research and gradually used in modern distance education practice, high-bandwidth, high-speed, high-reliability remote education network will be able to provide better education services to create some more opportunities and possibilities. Multimedia courseware contains audio, video and other large-capacity information object, it has been widely used in practice of distance education, distance education and the overall quality of service has a greatly improved. However, due to the current courseware file size is very large, the user wants to browse the courseware, need to start on the site to download and then watch to play, if the change in the place of learning, we need to download again, very cumbersome and inefficient. In order to facilitate the user can at any time and place can conveniently browse online courseware streaming media technology came into being. Streaming media technology has been widely used in audio, video online play. Times for large data interaction design connotation and denotation, and development course contents and scope, we analyze and estimate the large interaction design trends in the information age of big data interaction design methods, processes, architectures, models and assessments, to explore a large design interactive design strategy and design details.

Novel Data Structure Modeling Model based on Hierarchical Data Analysis and Parsing

. In this article, we describe the characteristics of large-scale modeling of the theme text of this site data and important progress in recent years. Topic modeling approach has attracted wide interest in the world, and promote a number of important data mining, development of computer vision and computational biology applications, including automatic text summaries, information retrieval, information recommendation, topic detection and tracking, natural scene understanding human action recognition and gene expression analysis. The main features of the model and the corresponding theme paper focuses on the text of this site data. Data with dynamic, high-end, multi-channel and distributed structure and the structure of the model is only part of the theme before modeling. The paper discussed in the framework of the unity of the three-dimensional Markov model of four structural features of the text of this site data modeling, and analysis of distributed computing and word combination of three-dimensional modeling topics Markov model and type fuzzy systems the possibility of applications. In addition to structural modeling for this site text data, also we discuss some of the three-dimensional Markov model energy minimization of machine learning algorithms.

A PAIR OF COUPLING METRICS FOR SOFTWARE NETWORKS

Complex networks are everywhere. A typical example is software network. How to measure and control coupling interactions of software components is a largely explored research problem in software network. In terms of graph theory and linear algebra, this paper investigates a pair of coupling metrics to evaluate coupling interactions between the classes of object-oriented systems. These metrics differ from the majority of existing metrics in three aspects： Taking into account the strength that one class depends on other ones, reflecting indirect coupling, and distinguishing various coupling interaction. An empirical comparison of the novel measures with one of the most widely used coupling metrics is described. Specifically, an experiment about the relationships of this pair metrics is conducted. The result shows that software complexity derived from coupling interaction could not be accurately reflected by one dimension of coupling metric for negative correlation.