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21.
E.?A.?CastroEmail author A.?P.?Toropova A.?A.?Toropov D.?V.?Mukhamedjanova 《Structural chemistry》2005,16(3):305-324
We examine the encoding of chemical structure of organic compounds by Labeled Hydrogen-Filled Graphs (LHFGs). Quantitative Structure-Property Relationships (QSPR) for a representative set of 150 organic molecules have been derived by means of the optimization of correlation weights of local invariants of the LHFGs. We have tested as local invariants Morgan extended connectivity of zero- and first order, numbers of path of length 2 (P2) and valence shells of distance of 2 (S2) associated with each atom in the molecular structure, and the Nearest Neighboring Codes (NNC). The best statistical characteristics for the Gibbs free energy has been obtained for the NNC weighting. Statistical parameters corresponding to this model are the following n = 100, r2 = 0.9974, s = 5.136 kJ/mol, F = 38319 (training set); n = 50, r2 = 0.9990, s = 3.405 kJ/mol, F = 48717 (test set). Some possible further developments are pointed out. 相似文献
22.
Thomas C. Schelling 《The Journal of mathematical sociology》2013,37(2):143-186
Some segregation results from the practices of organizations, some from specialized communication systems, some from correlation with a variable that is non‐random; and some results from the interplay of individual choices. This is an abstract study of the interactive dynamics of discriminatory individual choices. One model is a simulation in which individual members of two recognizable groups distribute themselves in neighborhoods defined by reference to their own locations. A second model is analytic and deals with compartmented space. A final section applies the analytics to ‘neighborhood tipping.’ The systemic effects are found to be overwhelming: there is no simple correspondence of individual incentive to collective results. Exaggerated separation and patterning result from the dynamics of movement. Inferences about individual motives can usually not be drawn from aggregate patterns. Some unexpected phenomena, like density and vacancy, are generated. A general theory of ‘tipping’ begins to emerge. 相似文献
23.
This work discusses efficient and automated methods for constructing a set of representative resonance structures for arbitrary chemical species, including radicals and biradicals, consisting of the elements H, C, O, N, and S. Determining the representative reactive structures of chemical species is crucial for identification of reactive sites and consequently applying the correct reaction templates to generate the set of important reactions during automated chemical kinetic model generation. We describe a fundamental set of resonance pathway types, accounting for simple resonating structures, as well as global approaches for polycyclic aromatic species. Automatically discovering potential localized structures along with filtration to identify the representative structures was shown to be robust and relatively fast. The algorithms discussed here were recently implemented in the Reaction Mechanism Generator (RMG) software. The final structures proposed by this method were found to be in reasonable agreement with quantum chemical computation results of localized structure contributions to the resonance hybrid. 相似文献
24.
In this article, we have devised a new reference smoothness indicator for third‐order weighted essentially non‐oscillatory (WENO) scheme to achieve desired order of convergence at critical points. In the context of the weighted essentially non‐oscillatory scheme, reference smoothness indicator is constructed in such a way that it satisfies the sufficient condition on the weights for the third‐order convergence. The goal is to construct a reference smoothness indicator such that the resulted scheme have to achieve the required order of accuracy even if the first two derivatives vanish but not the third derivative. The construction of such reference smoothness indicator is not possible through a linear combination of local smoothness indicators only. We have proposed a reference smoothness indicator to be of the fourth order of accuracy on three‐point stencil that contains the linear combination of the first derivative information of the local and global stencils. The performance enhancement of the WENO scheme through this reference smoothness indicator is verified through the standard numerical experiments. Numerical results indicate that the new scheme provides better results in comparison with the earlier third‐order WENO schemes like WENO‐JS and WENO‐Z. Copyright © 2017 John Wiley & Sons, Ltd. 相似文献
25.
Y. Benmimoun A. Bouhemadou R. Khenata A. H. Reshak B. Amrani M. Ameri H. Baltache 《The European Physical Journal B - Condensed Matter and Complex Systems》2008,61(2):165-171
The results of first-principles theoretical study of the structural,
electronic and optical properties of SrCl2 in its cubic structure, have
been performed using the full-potential linear augmented plane-wave method
plus local orbitals (FP-APW+lo) as implemented in the WIEN2k code. In this
approach both the local density approximation (LDA) and the generalized
gradient approximation (GGA) are used for the exchange-correlation (XC)
potential. Also we have used the Engel-Vosko GGA formalism, which optimizes
the corresponding potential for band structure calculations. We performed
these calculations with and without spin-orbit interactions. Including
spin-orbit coupling cause to lifts the triple degeneracy at Γ point
and a double degeneracy at X point. Results are given for structural
properties. The pressure dependence of elastic constants and band gaps are
investigated. The dielectric function, reflectivity spectra and refractive
index are calculated up to 30 eV. Also we calculated the pressure and volume
dependence of the static optical dielectric constant. 相似文献
26.
Based on the property analysis of interferential multispectral images, a novel compression algorithm of partial set partitioning in hierarchical trees (SPIHT) with classified weighted rate-distortion optimization is presented.After wavelet decomposition, partial SPIHT is applied to each zero tree independently by adaptively selecting one of three coding modes according to the probability of the significant coefficients in each bitplane.Meanwhile the interferential multispectral image is partitioned into two kinds of regions in terms of luminous intensity, and the rate-distortion slopes of zero trees are then lifted with classified weights according to their distortion contribution to the constructed spectrum.Finally a global ratedistortion optimization truncation is performed.Compared with the conventional methods, the proposed algorithm not only improves the performance in spatial domain but also reduces the distortion in spectral domain. 相似文献
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DING Yong LU Shanzhen & ZHANG PuDepartment of Mathematics Beijing Normal University Beijing China Department of Information Computing Science Zhejiang Institute of Science Technology Hangzhou China 《中国科学A辑(英文版)》2004,47(1):83-95
In this paper the authors give the weighted weak L logL type estimates for a class of the higher order commutator generated by the Marcinkiewicz integral and a BMO function. In addition, the weak type norm inequalities for the Marcinkiewicz integral and its commutators with different weight functions are also discussed. 相似文献
30.
Jos M. Rodríguez 《Journal of Approximation Theory》2001,108(2):119
We characterize the set of functions which can be approximated by polynomials with the following norm
for a big class of weights w0, w1, …, wk 相似文献
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