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111.
The paper deals with the Backus-Gilbert or averaging kernel inversion of linear integral equations. The theoretical background of the method is developed: it is shown that the method leads to a sequence of linear pointwise estimates, which are asymptotically unbiased when no error is present. Anumerical implementation is given. Finally, the algorithm is applied to numerical differentiation, Laplace transform inversion and to a geophysical inverseproblem arising in electromagnetic sounding. 相似文献
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Zbyněk Brůža Dr. Jiří Kratochvíl Prof. Jeremy N. Harvey Dr. Lubomír Rulíšek Dr. Lucie Nováková Jana Maříková Dr. Jiří Kuneš Prof. Pavel Kočovský Prof. Milan Pour 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(34):8053-8060
Pyran-2-ones 3 undergo a novel Pd0-catalyzed 1,3-rearrangement to afford isomers 6 . The reaction proceeds via an η2-Pd complex, the pyramidalization of which (confirmed by quantum chemistry calculations) offers a favorable antiperiplanar alignment of the Pd−C and allylic C−O bonds ( C ), thus allowing the formation of an η3-Pd intermediate. Subsequent rotation and rate-limiting recombination with the carboxylate arm then gives isomeric pyran-2-ones 6 . The calculated free energies reproduce the observed kinetics semi-quantitatively. 相似文献
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Dr. Ritesh Haldar Kamal Batra Stefan Michael Marschner Dr. Agnieszka B. Kuc Dr. Stefan Zahn Prof. Dr. Roland A. Fischer Prof. Dr. Stefan Bräse Prof. Dr. Thomas Heine Prof. Dr. Christof Wöll 《Chemistry (Weinheim an der Bergstrasse, Germany)》2019,25(33):7847-7851
In organic photovoltaics, porphyrins (PPs) are among the most promising compounds owing to their large absorption cross-section, wide spectral range, and stability. Nevertheless, a precise adjustment of absorption band positions to reach a full coverage of the so-called green gap has not been achieved yet. We demonstrate that a tuning of the PP Q- and Soret bands can be carried out by using a computational approach for which substitution patterns are optimized in silico. The most promising candidate structures were then synthesized. The experimental UV/Vis data for the solvated compounds were in excellent agreement with the theoretical predictions. By attaching further functionalities, which allow the use of PP chromophores as linkers for the assembly of metal-organic frameworks (MOFs), we were able to exploit packing effects resulting in pronounced redshifts, which allowed further optimization of the photophysical properties of PP assemblies. Finally, we use a layer-by-layer method to assemble the PP linkers into surface-mounted MOFs (SURMOFs), thus obtaining high optical quality, homogeneous and crystalline multilayer films. Experimental results are in full accord with the calculations, demonstrating the huge potential of computational screening methods in tailoring MOF and SURMOF photophysical properties. 相似文献
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Rolf Appel Bruno Brück Falk Knoch Johannes Hünerbein 《Phosphorus, sulfur, and silicon and the related elements》2013,188(1-2):55-64
Abstract The main interest of our work in Bonn during the last years was in the field of phosphorus-carbon compounds with multiple bonds. Beside the synthesis of new classes of compounds we were particularly interested in the amazing analogy between the PC- and the CC-double bond, which could be proved by evidence of E/Z isomers and a clear indication of pericyclic reactions. 相似文献