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Martínez-Sanchis Daniel Sternin Andrej Tagscherer Kenneth Sternin Daniel Haidn Oskar Tajmar Martin 《Flow, Turbulence and Combustion》2022,109(3):813-838
Flow, Turbulence and Combustion - Direct numerical simulations of a turbulent premixed stoichiometric methane-oxygen flame were conducted. The chosen combustion pressure was 20 bar, to... 相似文献
106.
Andrej I. Dementev Nikolaj G. Rambidi Vladimir Y.A. Simkin Igor A. Topol Nikolaj F. Stepanov Boris I. Zhilinskii 《Journal of Molecular Structure》1980
The potential surface for the boron(III) oxide (B2O3) ground state has been calculated in restricted HF approximation with a minimal STO—3G basis set. The equilibrium geometry has C2v symmetry; the corresponding structural parameters are as follows: r(Oi—B1)= 1.241 Å; r(Bi—O)= 1.341 Å ; ∠B1QB2 = 142° and ǒO1B1O = 177°. Calculations were also carried out using the SCF-Xα approach for two configurations of B2O3 with C2v and D∞h symmetry. 相似文献
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Dominika Valachová Michaela Marčeková Dr. Oľga Caletková Dr. Andrej Kolarovič Dr. Pavol Jakubec 《European journal of organic chemistry》2023,26(13):e202201341
Protodenitration, a direct reduction of nitroalkanes to corresponding alkanes, already spans two centuries and is enabled by various reagents. This mini-review provides a historical development of the fundamental transformation and highlights the governing position of the Ono-Tanner reaction employing tributyltin hydride. Due to the unchallenged dominance of the toxic tributyltin hydride and environmentally unpopular solvents sharply contrasting with modern ecological trends, the current situation was dubbed “the last fortress of tin's tyranny.” 相似文献
108.
Anab initio crystal orbital method is used to calculate the energies of an infinite chain of H atoms and of linear arrangements of H2 molecules with different interatomic distances. The H2 arrangements are not stable in respect to isolated molecules. The cohesive energy of an optimized arrangement of H atoms chain is 0.0354 a.u. 相似文献
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A wavelet decomposition of (nonpolynomial) third height splines of Hermitian type is obtained. Decomposition and reconstruction formulas are constructed in the case of an additional grid point. It is shown that the basis wavelets are three times continuously differentiable and are compactly supported. Bibliography: 12 titles. 相似文献
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Thermodynamic integration (TI) for computing marginal likelihoods is based on an inverse annealing path from the prior to the posterior distribution. In many cases, the resulting estimator suffers from high variability, which particularly stems from the prior regime. When comparing complex models with differences in a comparatively small number of parameters, intrinsic errors from sampling fluctuations may outweigh the differences in the log marginal likelihood estimates. In the present article, we propose a TI scheme that directly targets the log Bayes factor. The method is based on a modified annealing path between the posterior distributions of the two models compared, which systematically avoids the high variance prior regime. We combine this scheme with the concept of non-equilibrium TI to minimise discretisation errors from numerical integration. Results obtained on Bayesian regression models applied to standard benchmark data, and a complex hierarchical model applied to biopathway inference, demonstrate a significant reduction in estimator variance over state-of-the-art TI methods. 相似文献