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Computational Optimization and Applications - It has been shown that a global minimizer of a smooth determinant of a matrix function corresponds to the largest cycle of a graph. When it exists,... 相似文献
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Mononuclear coordination compounds of the type [Pd(NH2trz)4]2+ with the counterions chloride, nitrate, trifluoromethanesulfonate, and methanesulfonate were synthesized and their structures identified with single‐crystal X‐ray diffraction. In case of the synthesis with methanesulfonate as the counterion the dominant product was of the generic formula [Pd2(NH2trz)3](CH3SO3)4, and the complex [Pd(NH2trz)4](CH3SO3)2 only emerged as a byproduct. While the structure of the byproduct could be analyzed by single‐crystal X‐ray diffraction, suitable crystals of the main product [Pd2(NH2trz)3](CH3SO3)4 could not be obtained. However, stoichiometry implies a polynuclear nature with NH2trz present in the rare μ3‐η1:η1:η1 coordination type, i.e. with NH2trz molecules coordinating to three palladium atoms. Accordingly, identification of solids by single‐crystal analysis alone can be misleading in particular with NH2trz as a ligand due to its versatile coordination behavior. Finally, analysis by differential scanning calorimetry (DSC) revealed that the complexes were thermally stable (the onset of decomposition well above 100 °C), with [Pd2(NH2trz)3](CH3SO3)4 being the most stable compound (onset of decomposition at 204 °C). 相似文献
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Four bis(dioxane) adducts of mixed‐metal trifluoroacetates, M[M′(O2CCF3)4(C4H8O2)2] (M = Na, K, Cs, M′ = In and M = Cs, M′ = Ga) were synthesized by reaction of alkali metal trifluoroacetate and group 13 element trifluoroacetate in 1,4‐dioxane and completely characterized including X‐ray structure determination. Geometric parameters, empirical bond valences and frequencies of the symmetric C=O stretching vibrations show that the moisture sensitive solids are composed of dimeric structural moieties with site symmetry 1 , containing alkali metal ions and bis(dioxane)tetrakis(trifluoroacetato)indate or ‐gallate ions. The dimeric units are further connected by weaker “intermolecular” dioxane interactions to neighboring alkali metal ions. Closer inspection of space group symmetry, unit cell parameters and atom sites allows to rationalize the compounds as members of two isotypic pairs that are further closely related due to the group‐subgroup relation of their monoclinc space groups to a common orthorhombic supergroup. 相似文献
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Jeaphianne P. M. van Rijn Andrés M. Escorcia Walter Thiel 《Journal of computational chemistry》2019,40(21):1902-1910
Combined quantum mechanics/molecular mechanics (QM/MM) calculations were used to investigate the reaction mechanism of taxadiene synthase (TXS). TXS catalyzes the cyclization of geranylgeranyl diphosphate (GGPP) to taxadiene (T) and four minor cyclic products. All these products originate from the deprotonation of carbocation intermediates. The reaction profiles for the conversion of GGPP to T as well as to minor products were calculated for different configurations of relevant TXS carbocation complexes. The QM region was treated at the M06-2X/TZVP level, while the CHARMM27 force field was used to describe the MM region. The QM/MM calculations suggest a reaction pathway for the conversion of GGPP to T, which slightly differs from previous proposals regarding the number of reaction steps and the conformation of the carbocations. The QM/MM results also indicate that the formation of minor products via water-assisted deprotonation of the carbocations is highly exothermic, by about −7 to −23 kcal/mol. Curiously, however, the computed barriers and reaction energies indicate that the formation of some of the minor products is more facile than the formation of T. Thus, the present QM/MM calculations provide detailed insights into possible reaction pathways and into the origin of the promiscuity of TXS, but they do not reproduce the product distribution observed experimentally. © 2019 Wiley Periodicals, Inc. 相似文献
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Nadia Lahrichi Teodor Gabriel Crainic Michel Gendreau Walter Rei Louis-Martin Rousseau 《The Journal of the Operational Research Society》2015,66(1):44-56
The dairy transportation problem (DTP) consists of determining the best routes to be performed for collecting milk from farms and delivering it to processing plants. We study the particular case of the province of Quebec, where the Fédération des producteurs de lait du Québec is responsible for negotiating the transportation costs on behalf of producers. Several issues are highlighted in the actual process of designing contracts such as using historical data. We propose an approach based on scenario analysis that consists of revising both the steps and the information used to construct the routes. We develop a generalized tabu search algorithm that integrates the different characteristics of the DTP. 相似文献
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Chromatographia - Drug scheduling has directed the testing approaches for forensic laboratories since the 1970s when Cannabis (marijuana and hemp) and its psychoactive constituent,... 相似文献