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91.
本文探讨了几种梯度近似(GGA)密度泛函及元梯度近似(meta-GGA)密度泛函在描述甲烷在重构的Pt(110)-(2×1)上的解离化学吸附作用的适用性. 金属的体相和表面结构、甲烷的吸附能量和解离能垒等被用来评估泛函的可靠性. 另外,在从头算分子动力学计算中,采用范德瓦尔斯矫正的GGA函数(optPBE-vdW)和范德瓦尔斯矫正的meta-GGA函数(MS-PBEl-rVV10)计算粘附概率. 计算结果表明,使用这两种泛函能更好地与现有的实验结果吻合,从而为发展甲烷在Pt(110)-(2×1)表面解离的可靠机器学习势能面打下重要基础. 相似文献
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Markus Follmann Nils Griebenow Michael G. Hahn Ingo Hartung Franz‐Josef Mais Joachim Mittendorf Martina Schfer Hartmut Schirok Johannes‐Peter Stasch Friederike Stoll Alexander Straub Peter Jeschke Ralf Nauen Michael Edmund Beck Hans‐Wilhelm Engels Hans‐Georg Pirkl Reinhard Albers Rolf W. Albach Jens Krause Andreas Hoffmann Holger Casselmann Jeff Dormish 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2013,125(36):9503-9503
94.
Prof. Dr. Axel G. Griesbeck Dr. Johannes Uhlig Dr. Thomas Sottmann Dr. Lhoussaine Belkoura Prof. Dr. Reinhard Strey 《Chemistry (Weinheim an der Bergstrasse, Germany)》2012,18(50):16161-16165
Pluronic F‐127 hydrogels are highly efficient microenvironments for photochemical reactions, as demonstrated for singlet oxygen reactions of monoalkenes. Nonpolar substrates are localized in the nanosized polymer compartment, which can be visualized by neutron scattering. The efficiency of 1O2 reactions is strongly increased for tiglate derivatives and the regioselectivity of the ene reaction of trisubstituted alkenes is completely switched in comparison with solution phase and inverted in comparison with intrazeolite photo‐oxygenations. 相似文献
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96.
Johannes Anschütz 《Comptes Rendus Mathematique》2018,356(11-12):1203-1214
In this small note, we present a Tannakian proof of the theorem of Grothendieck–Harder on the classification of torsors under a reductive group on the projective line over a field. 相似文献
97.
Dr. Nicole M. G. Franssen Dr. Bernd Ensing Maruti Hegde Prof. Dr. Theo J. Dingemans Ben Norder Prof. Dr. Stephen J. Picken Gert O. R. Alberda van Ekenstein Dr. Ernst R. H. van Eck Dr. Johannes A. A. W. Elemans Mark Vis Prof. Dr. Joost N. H. Reek Prof. Dr. Bas de Bruin 《Chemistry (Weinheim an der Bergstrasse, Germany)》2013,19(35):11457-11457
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99.
Johannes Barth Michael Buback Christopher Barner‐Kowollik Thomas Junkers Gregory T. Russell 《Journal of polymer science. Part A, Polymer chemistry》2012,50(22):4740-4748
The termination of model mid‐chain radicals (MCRs), which mimic radicals that occur in acrylate polymerization over a broad range of reaction conditions, has been studied by single‐pulse pulsed laser polymerization (SP‐PLP) in conjunction with electron paramagnetic resonance spectroscopy. The model radicals were generated by initiator‐fragment addition to acrylic macromonomers that were preformed prior to the kinetic experiments, thus enabling separation of termination from the propagation reaction, for these model radicals propagate sparingly, if at all, on the timescale of SP‐PLP experiments. Termination rate coefficients of the MCRs were determined in the temperature range of 0–60°C in acetonitrile and butyl propionate solution as well as in bulk macromonomer over the range of 0–100 °C. Termination rate coefficients slightly below those of the corresponding secondary radicals were deduced, demonstrating the relatively high termination activity of this species, even when undergoing MCR–MCR termination. For chain length of 10, a reduction by a factor of 6 is observed. Unusually high activation energies were found for the termination rate coefficient in these systems, with 35 kJ mol?1 being determined for bulk macromonomer. © 2012 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem, 2012 相似文献
100.
We consider the problem of recovering a two-dimensional periodic structure from scattered waves measured above the structure. Following an approach by Kirsch and Kress, this inverse problem is reformulated as a nonlinear optimization problem. We develop a theoretical basis for the reconstruction method in the case of an arbitrary Lipschitz grating profile. The convergence analysis is based on new perturbation and stability results for the forward problem. 相似文献