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A set of exact conditions is compiled for the purpose of developing and testing approximations for the exchange-correlation energy as a functional of the electron density. Special emphasis is placed upon recently developed density-scaling relationships. Commonly used generalized gradient approximations are compared against several of these conditions. A direct tabular comparison of these functionals (not of calculated properties) with one another is also made. © 1994 John Wiley & Sons, Inc. 相似文献
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5‐Amino‐4‐methyl‐2‐phenyl‐6‐substitutedfuro[2,3‐d]pyrimidines ( 2a‐c ) were reacted with 2,5‐dimethoxytetrahydrfuran to afford the pyrrolyl derivatives 3a‐c . Compound 3a was chosen as intermediate for the synthesis of poly fused heterocycles incorporated furopyrimidines moiety 4–11 . Some of the synthesized compounds were screened for their antibacterial and antifungal activities. 相似文献
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Aidan Mooney John G. Keating Daniel M. Heffernan 《Chaos, solitons, and fractals》2006,30(5):1088-1097
A digital watermark is a visible, or preferably invisible, identification code that is permanently embedded in digital media, to prove owner authentication and provide protection for documents. Given the interest in watermark generation using chaotic functions a detailed study of one chaotic function for this purpose is performed. In this paper, we present an approach for the generation of watermarks using the logistic map. Using this function, in conjunction with seed management, it is possible to generate chaotic sequences that may be used to create highpass or lowpass digital watermarks. In this paper we provide a detailed study on the generation of optically detectable watermarks and we provide some guidelines on successful chaotic watermark generation using the logistic map, and show using a recently published scheme, how care must be taken in the selection of the function seed. 相似文献
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Wen Zhang Hui Huang Yu Ding Margherita Gavagnin Ernesto Mollo Guido Cimino Yue‐Wei Guo 《Helvetica chimica acta》2006,89(4):813-820
Three new polyoxygenated steroids, muricesteroid ( 1 ), and menellsteroids A ( 2 ) and B ( 3 ), were isolated from two species of the South China Sea gorgonian Muricella flexuosa and Menella verrucosa Brundin , respectively. The structures of these new compounds were elucidated on the basis of extensive spectroscopic analysis, chemical methods and comparison with known related compounds. 相似文献
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It is proved that the variety of relevant disjunction lattices has the finite embeddability property. It follows that Avron's relevance logic RMI min has a strong form of the finite model property, so it has a solvable deducibility problem. This strengthens Avron's result that RMI min is decidable. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
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For a ? R\alpha \in \mathbf{R}, the class of a-\alpha -order spherical harmonic functions in an open set W í\Omega \subseteq Sn-1\mathbf{S}^{n-1}, Ha(W)H^{\alpha }(\Omega ) is defined as the C2-C^{2}-solutions of Dau=0\Delta _{\alpha }u=0; where Da=Ds+a(n+a-2)\Delta _{\alpha }=\Delta _{s}+\alpha (n+\alpha -2) is the spherical Laplace--Beltrami operator of order a\alpha and Ds\Delta _{s} is the radially independent part of the Laplace operator. We obtain a Green's integral formula for the functions in Ha(W)H^{\alpha }(\Omega ) with kernel expressed as a Gegenbauer function. As generalizations, higher order spherical iterated Dirac operators are defined in a polynomial form. Integral representations of the null solutions to these operators and an intertwining formula relating these operators on the sphere and their analogues in Euclidean space are presented. 相似文献
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In response to the bio-activity found in fluorine-containing 4-alkyl-3, 5-pyridinedicarboxylates, a series of novel 4-substituted derivatives, not directly available by Hantzsch sequences, were prepared. Starting 4-alkylpyridines, 1 , were converted via enamine 2 to materials 3–8 . Derivatives 9–16 in turn were derived from aldehyde 3 , while acid derivatives 28–36 were prepared from 14 . Addition of oxygen, sulfur, and carbenoids effected conversion of 4-allylpyridine 16 to epoxy and cyclopropyl derivative 16–22 . A number of neighboring group effects were noted, including those forming the fused-ring systems 23-27 . 相似文献