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V. A. Startseva L. E. Nikitina N. P. Artemova S. A. Dieva V. V. Plemenkov 《Chemistry of Natural Compounds》2000,36(6):587-589
Ethanedithiol and di(mercaptoethyl)sulfide react regio- and stereoselectively with (+)-3-carene and -hydroxy(-)--pinene -oxides in the presence of sodium ethoxide to give the corresponding bis- and tris-sulfides with two terpene fragments 相似文献
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Valeriya A. Startseva Olga A. Lodochnikova Alexander E. Klimovitskii Alexander V. Aref’ev Nadezhda P. Artemova 《Phosphorus, sulfur, and silicon and the related elements》2013,188(5):615-629
Abstract The oxidation of a β-hydroxysulfide in the pinane series by use of m-chloroperbenzoic acid resulted in the formation of the corresponding β-hydroxysulfoxide as a mixture of two diastereomers in 4:5 ratio. According to single-crystal X-ray diffraction (XRD) results, it is established that the diastereomeric mixture of sulfoxides crystallizes in the “racemic compound-like” manner under formation of asymmetric dimers through S=O··H–O interactions. This asymmetric dimer formed from diastereomeric molecules is a structural unit in both crystal modifications, the triclinic and the monoclinic one. The behavior of the diastereomeric mixture of pinane derived sulfoxides in crystals, melts and in tetrachloromethane solutions was studied by IR spectroscopy. The density functional theory (DFT) method with 6-31G (d, p) basis set was used to calculate the optimized geometrical parameters and vibrational frequencies of different associates in solutions. The calculated vibrational frequencies are compared with experimental IR spectra. 相似文献
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Mandel A. M. Oshurko V. B. Pershin S. M. Karpova E. E. Artemova D. G. 《Doklady Physics》2021,66(6):160-163
Doklady Physics - It is been established that thin semiconductor quantum rings in an external magnetic field have unique selection properties: by choosing the type of heterostructure and the... 相似文献
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Fast determination of neighboring atoms is an essential step in molecular dynamics simulations or Monte Carlo computations, and there exists a variety of algorithms to efficiently compute neighbor lists. However, most of these algorithms are general, and not specifically designed for a given type of application. As a result, although their average performance is satisfactory, they might be inappropriate in some specific application domains. In this article, we study the case of detecting neighbors between large rigid molecules, which has applications in, e.g., rigid body molecular docking, Monte Carlo simulations of molecular self-assembly or diffusion, and rigid body molecular dynamics simulations. More precisely, we compare the traditional grid-based algorithm to a series of hierarchy-based algorithms that use bounding volumes to rapidly eliminate large groups of irrelevant pairs of atoms during the neighbor search. We compare the performance of these algorithms based on several parameters: the size of the molecules, the average distance between them, the cutoff distance, as well as the type of bounding volume used in the culling hierarchy (AABB, OBB, wrapped, or layered spheres). We demonstrate that for relatively large systems (> 100,000 atoms) the algorithm based on the hierarchy of wrapped spheres shows the best results and the traditional grid-based algorithm gives the worst timings. For small systems, however, the grid-based algorithm and the one based on the wrapped sphere hierarchy are beneficial. 相似文献
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E. V. Ivanov M. V. Shvyrev M. A. Artemova 《Russian Journal of Applied Chemistry》2004,77(10):1662-1666
A model of the process of filtration of the extracting agent in porous particles with entrapped gas was developed. This model takes into account pressure oscillations in the extractor.Translated from Zhurnal Prikladnoi Khimii, Vol. 77, No. 10, 2004, pp. 1676–1680.Original Russian Text Copyright © 2004 by Ivanov, Shvyrev, Artemova. 相似文献
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