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Marius Lupu Adnana Zaulet Prof. Dr. Francesc Teixidor Prof. Dr. Eliseo Ruiz Prof. Dr. Clara Viñas 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(18):6888-6897
The metallacarborane [3,3′‐Co(1,2‐closo‐C2B9H11)2]? has been synthesized. This species allows the formation of redox couples in which both partners are negatively charged. The E1/2 potential can be tuned by adjusting the nature and number of substituents on B and C. The octaiodinated species [3,3′‐Co(1,2‐closo‐C2B9H7I4)2]? is the most favorable, as it is isolatable and stable in air. A DFT study on stability and redox potentials of complexes has been performed. 相似文献
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We discuss an error estimation procedure for the global error of collocation schemes applied to solve singular boundary value problems with a singularity of the first kind. This a posteriori estimate of the global error was proposed by Stetter in 1978 and is based on the idea of Defect Correction, originally due to Zadunaisky. Here, we present a new, carefully designed modification of this error estimate which not only results in less computational work but also appears to perform satisfactorily for singular problems. We give a full analytical justification for the asymptotical correctness of the error estimate when it is applied to a general nonlinear regular problem. For the singular case, we are presently only able to provide computational evidence for the full convergence order, the related analysis is still work in progress. This global estimate is the basis for a grid selection routine in which the grid is modified with the aim to equidistribute the global error. This procedure yields meshes suitable for an efficient numerical solution. Most importantly, we observe that the grid is refined in a way reflecting only the behavior of the solution and remains unaffected by the unsmooth direction field close to the singular point. 相似文献
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Dorina Mitrea Marius Mitrea Jill Pipher 《Journal of Fourier Analysis and Applications》1997,3(2):131-192
We study boundary value problems for the time-harmonic form of the Maxwell equations, as well as for other related systems
of equations, on arbitrary Lipschitz domains in the three-dimensional Euclidean space. The main goal is to develop the corresponding
theory for Lp-integrable bounday data for optimal values of p's. We also discuss a number of relevant applications in electromagnetic scattering. 相似文献
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One of the successful transformations within the field of organocatalysis, the organocatalytic asymmetric addition of nitromethane to α,β‐unsaturated aldehydes and ketones, has been studied by quantum chemical modeling. The level of accuracy of the hybrid density functional theory method B3LYP/6‐31G(d) was compared to a high level ab initio benchmark for this reaction. It is concluded that B3LYP/6‐31G(d) performs very well for this reaction type, giving good estimates of critical energies. The reaction between acrolein and nitromethane was studied in detail. The reaction mechanism revealed an intermediate oxazolidin structure, which is currently unknown. Alkyl substitution in various positions on the amine catalyst or α,β‐unsaturated carbonyl compound influences the reactivity in a predictive fashion. The iminium ion, prop‐2‐en‐iminium, is less activated towards nucleophilic attack compared to protonated acrolein. Copyright © 2007 John Wiley & Sons, Ltd. 相似文献
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C. Baumgarten B. Braun G. Court G. Ciullo P. Ferretti G. Graw W. Haeberli M. Henoch R. Hertenberger N. Koch H. Kolster P. Lenisa A. Nass S.P. Pod'yachev D. Reggiani K. Rith M.C. Simani E. Steffens J. Stewart T. Wise 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2002,18(1):37-49
The use of storage cells has become a standard technique for internal gas targets in conjunction with high energy storage
rings. In case of spin-polarized hydrogen and deuterium gas targets the interaction of the injected atoms with the walls of
the storage cell can lead to depolarization and recombination. Thus the number of wall collisions of the atoms in the target
gas is important for modeling the processes of spin relaxation and recombination. It is shown in this article that the diffusion
process of rarefied gases in long tubes or storage cells can be described with the help of the one-dimensional diffusion equation.
Mathematical methods are presented that allow one to calculate collision age distributions (CAD) and their moments analytically.
These methods provide a better understanding of the different aspects of diffusion than Monte Carlo calculations. Additionally
it is shown that measurements of the atomic density or polarization of a gas sample taken from the center of the tube allow
one to determine the possible range of the corresponding density weighted average values along the tube. The calculations
are applied to the storage cell geometry of the HERMES internal polarized hydrogen and deuterium gas target.
Received 9 July 2001 and Received in final form 18 September 2001 相似文献
10.
D. Chiladze J. Carbonell S. Dymov V. Glagolev M. Hartmann V. Hejny A. Kacharava I. Keshelashvili A. Khoukaz H.R. Koch V. Komarov P. Kulessa A. Kulikov G. Macharashvili Y. Maeda T. Mersmann S. Merzliakov S. Mikirtytchiants A. Mussgiller M. Nioradze H. Ohm F. Rathmann R. Schleichert H.J. Stein H. Ströher Yu. Uzikov S. Yaschenko C. Wilkin 《Physics letters. [Part B]》2006