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Anastasia O. Kolesnikova Dmitry A. Kornilov Aidar T. Gubaidullin Vladimir D. Kiselev 《国际化学动力学杂志》2020,52(5):301-309
The kinetic parameters and enthalpies of the Diels–Alder reactions between cyclopentadiene and 2,3-dicyano-1,4-benzoquinone leading to the formation of two different monoadducts and bisadduct were determined. The stability of adducts is compared. Monoadduct appears to be thermodynamically more stable than the bisadduct. Comparison with the other Diels–Alder reactions studied previously allows us to conclude that the heat effects upon formation of the considered Diels–Alder adducts are the lowest in comparison with all the studied dienophiles. 相似文献
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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
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Dmitry Sergeevich Shtarev Artem Igorevich Blokh Egor Olegovich Nashchochin Anna Vladimirovna Shtareva 《Optical and Quantum Electronics》2018,50(5):228
We present a comparative analysis of the conduction band edge of the alkali earth metal bismuthates containing Mg, Ca, Sr, and Ba. The conduction band edges were computed using the method suggested by Butler and Ginley. The calculations reveal that they depend on the bismuthate’s composition and vary over a wide range. We demonstrate that the energy of the conduction band increases in the series Ca?→?Sr?→?Ba. It also increases with an increase of the alkali earth metal content. The performed calculations help to determine the potential alkali earth metal bismuthate photocatalysts. The most promising compositions found in this study include strontium and barium bismuthates in which the number of the alkali earth metal atoms in the cationic sublattice exceeds the number of the bismuth atoms. 相似文献
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Dmitry I. Belov Ronald D. Armstrong 《Computational Optimization and Applications》2006,33(2-3):319-332
This paper introduces a novel approach for extracting the maximum number of non-overlapping test forms from a large collection
of overlapping test sections assembled from a given item bank. The approach involves solving maximum set packing problems
(MSPs). A branch-and-bound MSP algorithm is developed along with techniques adapted from constraint programming to estimate
lower and upper bounds on the optimal MSP solution. The algorithm is general and can be applied in other applications including
combinatorial auctions. The results of computer simulations and experiments with an operational item bank are presented.
An erratum to this article is available at . 相似文献
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