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951.
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Herbert Fischer 《Computational Optimization and Applications》1992,1(3):327-344
This paper is concerned with automatic differentiation methods for computing the reduced gradient M
t
G and the reduced Hessian matrix M
t
HM. Hereby G is the gradient and H is the Hessian matrix of a real function F of n variables, and M is a matrix with n rows and k columns where kn. The reduced quantities are of particular interest in constrained optimization with objective function F. Two automatic differentiation methods are described, a standard method that produces G and H as intermediate results, and an economical method that takes a shortcut directly to the reduced quantites. The two methods are compared on the basis of the reqired computing time and storage. It is shown that the costs for the economical method are less than (k
2+3k+2)/(n
2+3n+2) times the expenses for the standard method. 相似文献
954.
955.
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E. Jäger K. Bürkmann B. Fischer H. -P. Frank B. Ittermann G. Sulzer H. -J. Stöckmann H. Ackermann 《Zeitschrift für Physik B Condensed Matter》1992,86(3):389-395
The spin-lattice relaxation of12B in single-crystal aluminum was measured by NMR in the temperature range 290 to 700 K. The total relaxation rate was separated into two well understood contributions caused by the interaction with conduction electrons and by12B diffusion, and into a third unexplained part at high temperatures. From the comparison of the diffusional relaxation rate with theoretical calculations it was concluded that the nearest neighbours of12B, trapped in the octahedral interstitial site, are displaced away by 8.8 (30)%. 相似文献
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959.
Tomáš Malatinský Zsófia Puhová Matej Babjak Jana Doháňošová Ján Moncol Štefan Marchalín Róbert Fischer 《Tetrahedron letters》2018,59(43):3867-3871
Two new five-membered cyclic d-talo-configured nitrones were synthesized from d-mannose, and examined in 1,3-dipolar cycloadditions with vinyl acetate and vinylene carbonate. The stereoselectivity of the cycloadditions depends greatly on the protecting group of the vicinal diol attached to the nitrone C-5 carbon atom. Methyl protection resulted in limited syn/anti-selectivity, giving mixtures of the two isomeric exo-syn and exo-anti isoxazolidines in comparable amounts. On the other hand, the cyclohexylidene-substituted nitrone reacted more selectively in favour of the syn isomer. The difference in the diastereoselectivity was attributed to the specific spatial orientation of the nitrone C-5 substituent. 相似文献
960.
Stimulus‐Triggered Formation of an Anion–Cation Exciplex in Copper(I) Complexes as a Mechanism for Mechanochromic Phosphorescence
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Benjamin Hupp Dr. Jörn Nitsch Tanja Schmitt Dr. Rüdiger Bertermann Dr. Katharina Edkins Florian Hirsch Prof. Dr. Ingo Fischer Michael Auth Dr. Andreas Sperlich Priv.‐Doz. Dr. Andreas Steffen 《Angewandte Chemie (International ed. in English)》2018,57(41):13671-13675
The investigation of the mechanisms of mechanochromic luminescence is of fundamental importance for the development of materials for photonic sensors, data storage, and luminescence switches. The structural origin of this phenomenon in phosphorescent molecular systems is rarely known and thus the formulation of structure–property relationships remains challenging. Changes in the M–M interactions have been proposed as the main mechanism with d10 coinage metal compounds. Herein, we describe a new mechanism—a mechanically induced reversible formation of a cation–anion exciplex based on Cu–F interactions—that leads to highly efficient mechanochromic phosphorescence and unusual large emission shifts from UV‐blue to yellow for CuI complexes. The low‐energy luminescence is thermo‐ and vaporesponsive, thus allowing the generation of white light as well as for recovering the original UV‐blue emission. 相似文献