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1.
We review the proof of a conjecture concerning the reality of the spectra of certain PT-symmetric quantum mechanical systems, obtained via a connection between the theories of ordinary differential equations and integrable models. Spectral equivalences inspired by the correspondence are also discussed. 相似文献
2.
M. Jonathan Fray Paul Allen Paul R. Bradley Clare E. Challenger Michael Closier Tim J. Evans Mark L. Lewis John P. Mathias Carly L. Nichols Yvonne M. Po-Ba Hayley Snow Mark H. Stefaniak Hannah V. Vuong 《Tetrahedron》2006,62(29):6869-6875
The synthesis of ten substituted aminomethylene tetrahydro-isoquinolines is described, proceeding in eight steps from 5-hydroxyisoquinoline via reductive amination of N-Boc tetrahydro-isoquinoline 5-carboxaldehyde. Likewise, reductive amination was used to prepare four substituted dihydro-isoindoles from the corresponding aldehyde. The dihydro-isoindole ring system was conveniently accessed via a 2+2+2 cycloaddition reaction. 相似文献
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B.W. Clare P.J. Jennings J.C.L. Cornish G. Talukder C.P. Lund G.T. Hefter 《Journal of computational chemistry》1993,14(12):1423-1428
A set of simple models of hydrogenated amorphous silicon (a-Si:H) consisting of hypothetical silane molecules with diamond or similar lattices was studied by the semiempirical AM1 method. Densities of states and infrared spectra were calculated for the silane molecules and similar molecules with dangling bonds disorder, and with boron or phosphorus substitution to simulate doping. Some examples are presented, and a comparison is made with experimental properties of a-Si:H. It is proposed to use these models in a study of the Staebler–Wronski photodegradation of a-Si:H and other aspects of amorphous silicon technology. © John Wiley & Sons, Inc. 相似文献
5.
19F and (119)Sn MAS NMR spectroscopy have been used to investigate the fluoride ion conductor, BaSnF(4), a member of the MSnF(4) family of fluorite-related anionic conductors containing double layers of Sn(2+) and M(2+) cations. Two fluorine sublattices were observed by (19)F MAS NMR, which could be assigned to specific sites in the lattice. The first sublattice is due to fluorine atoms located in Ba(2+) double layers and is rigid on the MAS NMR time scale at room temperature. The second sublattice comprises the fluoride ions between the Ba(2+) and Sn(2+) layers, and the few fluorine atoms that inhabit the Sn(2+)-Sn(2+) double layers. These ions are in rapid exchange with each other, and an extremely short correlation time tau(C) for the motion of these ions of <3 x 10(-)(5) s is obtained at -100 degrees C. T(1) measurements indicate that tau(C) approaches 10(-)(8) s at room temperature. (19)F-to-(119)Sn cross-polarization (CP) experiments confirmed the assignments of the resonances, and that the fluorine atoms located next to the tin atoms are extremely mobile at room temperature (and thus do not contribute to the CP process). Two-dimensional (19)F exchange experiments showed that exchange between the rigid and mobile lattice does occur, but at a much slower rate (tau(C) approximately 10 ms at 250 degrees C). Low-temperature (19)F MAS and (19)F-to-(119)Sn CP NMR spectra demonstrate that the motion of the fluoride ions has almost completely frozen out by -150 degrees C. The results are consistent with rapid two-dimensional (anisotropic) conductivity involving the fluoride ions between the Ba and Sn layers. Conductivity in three dimensions requires hops between the ions in the BaF(2)-like layers and the mobile ions. This process does occur, but with exchange rates that are at least 6-7 orders of magnitude slower. 相似文献
6.
The Floating Point Systems, Inc. Model 164 Attached Processor (FPS-164) is a high-speed, pipelined, parallel processor designed for large-scale scientific computation. Benchmark studies of operations common in quantum chemistry codes are discussed and the performance of the FPS-164 is compared with other commonly available computers. A complete system of electronic structure codes has been implemented on the FPS-164 using the Fortran-77 cross-compiler and calls to optimized vector and matrix routines. The conversion of a generalized valence bond (GVB ) code illustrates the strategy adopted to adapt Fortran codes to the FPS-164. A typical production example, a large scale (GVB ) and configuration interaction calculation on the vinyl radical, shows a net throughput equivalent to nearly nine VAX 11/780 computers. 相似文献
7.
[reaction: see text] Glucuronyl iodide 1 has been studied in detail as a "disarmed" glycosyl donor. In a model reaction, using N-iodosuccinimide (NIS) as a promoter and 2-phenylethanol as acceptor, best results were obtained using NIS with I(2), followed by trimethylsilyltrifluoromethanesulfonate (TMSOTf). When a series of primary and secondary alcohols was glycosylated using these conditions, yields of 60-83% of beta-glucuronides were obtained. Various "nonheavy" metal salts also effectively catalyzed the model reaction but led to significant amounts of alpha-product with less reactive secondary alcohols. 相似文献
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9.
Nernst R Antreasyan D Aschman D Besset D Bienlein JK Bloom ED Brock I Cabenda R Cartacci A Cavalli-Sforza M Clare R Conforto G Cooper S Cowan R Coyne D de Judicibus D Edwards C Engler A Folger G Fridman A Gaiser J Gelphman D Godfrey G Heimlich FH Hofstadter R Irion J Jakubowski Z Keh S Kilian H Kirkbride I Kloiber T Koch W König AC Königsmann K Kraemer RW Lee R Leffler S Lekebusch R Lezoch P Litke AM Lockman W Lowe S Lurz B Marlow D Maschmann W Matsui T Messing F Metzger WJ Monteleoni B 《Physical review letters》1985,54(20):2195-2198
10.
The stabilities of different isomers of C60Brn have been calculated for n = 2 to 12. A general stereochemical pattern which emerges is the tendency to form strings created by the edge sharing of C6Br2 hexagonal faces. Stable structures are formed if these strings form loops, thereby eliminating string ends, which may involve the creation of C6Br3 hexagonal faces. A particularly stable structure is formed at C60Br6 in which the loop forms a C10Br6 fragment with a pentagonal pyramidal arrangement of six bromine atoms. Two isomers of C60Br12 are also particularly stable. One isomer contains two of these Br6 pentagonal pyramids on opposite sides of the molecule, and the other isomer contains a single large loop wrapped around the middle of the molecule. 相似文献