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1.
Valentin A. Semenov Dmitry O. Samultsev Leonid B. Krivdin 《Magnetic resonance in chemistry : MRC》2020,58(6):532-539
The density functional theory calculation of 1H and 13C NMR chemical shifts in a series of ten 10 classically known Strychnos alkaloids with a strychnine skeleton was performed at the PBE0/pcSseg-2//pcseg-2 level. It was found that calculated 1H and 13C NMR chemical shifts provided a markedly good correlation with experiment characterized by a mean absolute error of 0.08 ppm in the range of 7 ppm for protons and 1.67 ppm in the range of 150 ppm for carbons, so that a mean absolute percentage error was as small as ~1% in both cases. 相似文献
2.
Multinomial permutations on a circle are considered in the framework of combinatorics. Different cases are presented and shown to agree with previously derived formula for the number of cyclic necklaces. Two applied examples are discussed with a view to illustrate the implications of derived formulas. Copyright © 2006 John Wiley & Sons, Ltd. 相似文献
3.
We prove that the sequence of finite reflecting branching Brownian motion forests defined by Burdzy and Le Gall ([1]) converges in probability to the “super-Brownian motion with reflecting historical paths.” This solves an open problem posed in [1], where only tightness was proved for the sequence of approximations. Several results on path behavior were proved in [1] for all subsequential limits–they obviously hold for the unique limit found in the present paper.Mathematics Subject Classification (2000): Primary 60H15, Secondary 35R60Supported in part by NSF Grant DMS-0071486, Israel Science Foundation Grants 12/98 and 116/01 - 10.0, and the U.S.-Israel Binational Science Foundation (grant No. 2000065). 相似文献
4.
Leonid Polterovich 《Geometric And Functional Analysis》1996,6(4):726-739
Supported by the United States-Israel Binational Science Foundation grant 94-00302 相似文献
5.
L. A. Bondar' L. M. Kustov I. P. Beletskii A. Yu. Stakheev A. A. Chuiko V. B. Kazanskii 《Russian Chemical Bulletin》1991,40(10):1940-1943
Microporous silica gels containing small amounts of titanium ions are synthesized. Addition of Ti ions to the silica gels during the sol-forming step is demonstrated to increase the specific surface area and decrease the volume of sorptive pores. Spectral results indicate that Ti ions uniformly distribute in the silica gel matrix and isomorphously replace Si.Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 10, pp. 2217–2222, October, 1991. 相似文献
6.
Let G=(V,E) be a (directed) graph with vertex set V and edge (arc) set E. Given a set P of source-sink pairs of vertices of G, an important problem that arises in the computation of network reliability is the enumeration of minimal subsets of edges (arcs) that connect/disconnect all/at least one of the given source-sink pairs of P. For undirected graphs, we show that the enumeration problems for conjunctions of paths and disjunctions of cuts can be solved in incremental polynomial time. Furthermore, under the assumption that P consists of all pairs within a given vertex set, we also give incremental polynomial time algorithm for enumerating all minimal path disjunctions and cut conjunctions. For directed graphs, the enumeration problem for cut disjunction is known to be NP-complete. We extend this result to path conjunctions and path disjunctions, leaving open the complexity of the enumeration of cut conjunctions. Finally, we give a polynomial delay algorithm for enumerating all minimal sets of arcs connecting two given nodes s1 and s2 to, respectively, a given vertex t1, and each vertex of a given subset of vertices T2. 相似文献
7.
Boris Golinskii Leonid Golinskii 《Journal of Mathematical Analysis and Applications》1998,220(2):1050
The known conditions due to G. Baxter, Ya. L. Geronimus, and B. L. Golinskii which guarantee the uniform boundedness and/or uniform asymptotic representation for orthonormal polynomials on the unit circle are under consideration. We show that these conditions are in general not necessary. We discuss the relation between the orthonormal polynomials on the unit circle, the best approximations, and absolutely convergent Fourier series. 相似文献
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10.
Kramareva N. V. Finashina E. D. Kucherov A. V. Kustov L. M. 《Kinetics and Catalysis》2003,44(6):793-800
Peculiarities of the structure and physicochemical properties of copper–chitosan complexes prepared by different methods were studied by IR, UV-visible, ESR spectroscopy, and electron microscopy. The catalytic activity of redox copper centers stabilized by the chitosan matrix in the reactions of oxidation of o- and p-dihydroxybenzenes in an aqueous medium was determined. Quantitative ESR measurements provide evidence for the localization of virtually all copper ions introduced in the initial heterogeneous chitosan samples with copper contents below 1.5 wt % in the form of isolated Cu2+ ions in square planar coordination. The chitosan matrix was shown to strongly bind copper ions under conditions of redox transformations in the catalytic tests or upon prolonged heating in boiling water. Reoxidation of the samples with H2O2 results in quantitative restoration of the initial ESR signal of Cu(II). Heterogenized copper–chitosan samples exhibited high activity and stability in the catalytic oxidation of dihydroxybenzenes into quinones, whereas the homogeneous system was characterized by irreversible poisoning due to formation of copper–hydroquinone complexes. Preparation of the binary composite system with a thin heterogeneous copper–chitosan film supported on a macroporous silica allows one to dramatically enhance the specific catalytic activity and the efficiency of the active component. Such an approach may turn out to be useful in the synthesis of supported chitosan catalyst with a low noble metal content. 相似文献