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71.
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. 相似文献
72.
K. Vinay Kumar Reddy B. Sreenivasa Reddy M. Sreenath Reddy Ch. Gopal Reddy P. Yadagiri Reddy K. Rama Reddy 《Radiation measurements》2003,36(1-6):419-423
Studies conducted by Atomic Minerals Directorate of Exploration and Research (AMD) of Hyderabad, India had established the presence of higher concentrations of uranium in Lambapur and Peddagattu areas of Nalgonda district, AP, India and it was estimated that it could be a viable source for commercial extraction. The envisaged extraction process involves dispersion of radioactive particulate matter into atmosphere. Environmental radioactive studies in and around proposed mining areas at this point of time will be extremely useful for establishing base line data before a large scale uranium extraction process comes into existence. To this end, Solid State Nuclear Track Detectors were installed to evaluate indoor radon and thoron concentration levels in the dwellings of the area. The geometric means of radon and thoron concentration levels were found to be (7.1±0.2)×101 and (6.7±0.3)×101 Bq/m3, respectively. Simultaneously, natural background radiation measurements were also made and these levels are found to vary from 770 to 3995 μGy/y in the spatial distribution. 相似文献
73.
无失效数据的Bayes和多层Bayes分析 总被引:3,自引:0,他引:3
本文推广了文献[6]的结果,对指数分布无失效数据的失效率,给出了Bayes估计、Bayes置信上限以及多层Bayes估计,从而可以得到无失效数据可靠度的估计,最后,结合实际问题进行了计算。 相似文献
74.
Andrew V. Goldberg Michael D. Grigoriadis Robert E. Tarjan 《Mathematical Programming》1991,50(1-3):277-290
Goldfarb and Hao (1990) have proposed a pivot rule for the primal network simplex algorithm that will solve a maximum flow problem on ann-vertex,m-arc network in at mostnm pivots and O(n
2
m) time. In this paper we describe how to extend the dynamic tree data structure of Sleator and Tarjan (1983, 1985) to reduce the running time of this algorithm to O(nm logn). This bound is less than a logarithmic factor larger than those of the fastest known algorithms for the problem. Our extension of dynamic trees is interesting in its own right and may well have additional applications.Research partially supported by a Presidential Young Investigator Award from the National Science Foundation, Grant No. CCR-8858097, an IBM Faculty Development Award, and AT&T Bell Laboratories.Research partially supported by the Office of Naval Research, Contract No. N00014-87-K-0467.Research partially supported by the National Science Foundation, Grant No. DCR-8605961, and the Office of Naval Research, Contract No. N00014-87-K-0467. 相似文献
75.
Véronique Cariou 《Computational Statistics》2006,21(2):325-341
Summary Several data can be presented as interval curves where intervals reflect a within variability. In particular, this representation
is well adapted for load profiles, which depict the electricity consumption of a class of customers. Electricity load profiling
consists in assigning a daily load curve to a customer based on their characteristics such as energy requirement. Within the
load profiling scope, this paper investigates the extension of multivariate regression trees to the case of interval dependent
(or response) variables. The tree method aims at setting up simultaneously load profiles and their assignment rules based
on independent variables. The extension of multivariate regression trees to interval responses is detailed and a global approach
is defined. It consists in a first stage of a dimension reduction of the interval response variables. Thereafter, the extension
of the tree method is applied to the first principal interval components. Outputs are the classes of the interval curves where
each class is characterized both by an interval load profile (e.g. the class prototype) and an assignment rule based on the
independent variables. 相似文献
76.
《Journal of Functional Analysis》2007,247(1):138-168
We investigate some basic questions concerning the relationship between the restricted Grassmannian and the theory of Banach Lie-Poisson spaces. By using universal central extensions of Lie algebras, we find that the restricted Grassmannian is symplectomorphic to symplectic leaves in certain Banach Lie-Poisson spaces, and the underlying Banach space can be chosen to be even a Hilbert space. Smoothness of numerous adjoint and coadjoint orbits of the restricted unitary group is also established. Several pathological properties of the restricted algebra are pointed out. 相似文献
77.
潘建敏 《浙江大学学报(理学版)》1997,24(2):108-114
本文探讨了随机删失场合半参数回归模型的参数估计问题.考虑半参数回归模型Y =X}}3 + g(T)十。,其中(X,T)’为取值于Kp X [0,1〕上的随机向量,月为1'维未知参数向量,8为定义于【0.1]上的未知函数,。为随机误差,Ee = 0 . Eez = az }。未知,且(X ,T)与。独立,).被一个与之独立的随机变量V所截.此时仅能观察到:Z=min(Y,V),o=1(Y簇V),参数I3,az的估计量禽及公 z可综合非参数的权函数估计法与参数的最小二乘估计方法得到.本文对核函数的情形得到了念及ar z的精确收敛速度即重对数律. 相似文献
78.
79.
80.
Statisticians are accustomed to processing numerical, ordinal or nominal data. In many circumstances, such as socio-economic, epidemiologic sample surveys and documentary data bases, this data is juxtaposed with textual data (for example, responses to open questions in surveys). This article presents a series of language-independent procedures based upon applying multivariate techniques (such as correspondence analysis and clustering) to sets of generalized lexical profiles. The generalized lexical profile of a text is a vector whose components are the frequencies of each word (graphical form) or ‘repeated segment’ (sequence of words appearing with a significant frequency in the text). The processing of such large (and often sparse) vectors and matrices requires special algorithms. The main outputs are the following: (1) printouts of the characteristic words and characteristic responses for each category of respondent (these categories are generally derived from available nominal variables); (2) graphical displays of the proximities between words or segments and categories of respondents; (3) when analysing a combination of several texts: graphical displays of proximities between words or segments and each text, or between words or segments and groupings of texts. The systematic use of ‘repeated segments’ provides a valuable help in interpreting the results from a semantic point of view. 相似文献