电荷掺杂和杂原子掺杂聚硅烷的比较性理论研究

本文利用GAUSSIAN 03程序包中的密度泛函理论,在B3LYP/6-31G(d)水平下,对聚21硅烷、电荷掺杂的聚21硅烷以及杂原子(硼和磷)掺杂的聚21硅烷进行几何全优化,并对它们的几何结构和自旋密度进行了比较性理论研究.结果表明,电荷掺杂能使聚硅烷的Si—Si键长增长,其极子分布几乎遍及了聚21硅烷的整个链;而杂原子(B、P)的掺杂对聚硅烷的影响主要集中在与B、P原子相邻的Si原子上,极子分布仅局域在B、P原子附近的3~5个原子上.     

Philosophy of chemistry and the image of science

The philosophical analysis of chemistry has advanced at such a pace during the last dozen years that the existence of philosophy of chemistry as an autonomous discipline cannot be doubted any more. The present paper will attempt to analyse the experience of philosophy of chemistry at the, so to say, meta-level. Philosophers of chemistry have especially stressed that all sciences need not be similar to physics. They have tried to argue for chemistry as its own type of science and for a pluralistic understanding of science in general. However, when stressing the specific character of chemistry, philosophers do not always analyse the question ‘What is science?’ theoretically. It is obvious that a ‘monistic’ understanding of science should not be based simply on physics as the epitome of science, regarding it as a historical accident that physics has obtained this status. The author’s point is that the philosophical and methodological image of science should not be chosen arbitrarily; instead, it should be theoretically elaborated as an idealization (theoretical model) substantiated on the historical practice of science. It is argued that although physics has, in a sense, justifiably obtained the status of a paradigm of science, chemistry, which is not simply a physical science, but a discipline with a dual character, is also relevant for elaborating a theoretical model of science. The theoretical model of science is a good tool for examining various issues in philosophy of chemistry as well as in philosophy of science or science studies generally.     

Global Optimization in Any Minkowski Metric: A Permutation-Translation Simulated Annealing Algorithm for Multidimensional Scaling

It is well known that considering a non-Euclidean Minkowski metric in Multidimensional Scaling, either for the distance model or for the loss function, increases the computational problem of local minima considerably. In this paper, we propose an algorithm in which both the loss function and the composition rule can be considered in any Minkowski metric, using a multivariate randomly alternating Simulated Annealing procedure with permutation and translation phases. The algorithm has been implemented in Fortran and tested over classical and simulated data matrices with sizes up to 200 objects. A study has been carried out with some of the common loss functions to determine the most suitable values for the main parameters. The experimental results confirm the theoretical expectation that Simulated Annealing is a suitable strategy to deal by itself with the optimization problems in Multidimensional Scaling, in particular for City-Block, Euclidean and Infinity metrics.     

新建本科院校专业建设现状调查

对我国2002年新建的17所本科院校的专业建设现状进行了调查,针对专业建设存在的问题进行了分析,提出了新建本科院校的专业建设要以宏观建设为龙头,切实做好以下四方面的工作:一要制定明确的专业建设总体规划,减少专业建设中的盲目性;二要做好人才需求预测,确保专业建设规模效益;三要依托基础型专业,加强应用型专业建设;四要改组传统专业,打造特色专业.     

可分拟满Steiner树的结构性质与最优生成算法的研究

研究可分拟满Steiner树的结构性质与最优可分拟满Steiner树的生成算法.     

A non-commutative time-frequency tomography

The characterization of non-stationary signal requires joint time and frequency information. However, time and frequency are a pair of non-commuting variables that cannot constitute a joint probability density in the time-frequency plane. The time-frequency distributions have difficult interpretation problems arising from negative and complex values or spurious components. In this paper, we get time-frequency information from the marginal distributions in rotated directions in the time-frequency plane. The rigorous probability interpretation of the marginal distributions is without any ambiguities. This time-frequency transformation is similar to the computerized axial tomography (CT or CAT) and is applied to signal analysis and signal detection and reveals a lot of advantages especially in the signal detection of the low signal/noise (S/N).     

Conflict Pattern Analysis: Preparing the Ground for Participation in Policy Implementation

The participation of non-state actors in implementation processes is often understood as a means to increase compliance efficiency. But the implementation of spatial policies frequently focuses on pre-established goals, processes and instruments and thus renders difficult open discourse and shared decision-making. This paper introduces conflict pattern analysis (CPA) as a tool that supports the analysis of the actual actor constellation in order to define efficient approaches that avoid common problems of participatory processes. CPA is a semi-formalised method that helps to identify key-actors, their relations and interaction amongst each other as well as their core beliefs, interests and resources. It aggregates this information to interaction patterns that can be compared, classified and linked to different participatory methods on a theoretically informed basis. Particularly on the local and regional level, this could be the first step for successful (participatory) implementation strategies.     

ROLE OF α-PSEUDO-UNIVEX FUNCTIONS IN VECTOR VARIATIONAL-LIKE INEQUALITY PROBLEMS

In this paper, we introduce a new class of generalized convex function, namely, a-pseudounivex function, by combining the concepts of pseudo-univex and α-invex functions. Further, we establish some relationships between vector variational-like inequality problems and vector optimization problems under the assumptions of α-pseudo-univex functions. Results obtained in this paper present a refinement and improvement of previously known results.     

矿区开采沉陷地质灾害防治研究

煤炭开采所引发的地质灾害中,以开采沉陷对人类环境的影响最为严重。文章就矿区开采沉陷所引发的地质灾害与防治对策进行了研究,并开发了相应的建筑群保护煤柱设计软件。