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排序方式: 共有172条查询结果,搜索用时 187 毫秒
11.
Dr. Todd R. Zeitler Timothy Van Heest Prof. David S. Sholl Dr. Mark D. Allendorf Dr. Jeffery A. Greathouse 《Chemphyschem》2013,14(16):3740-3750
A set of 98 nanoporous framework material (NFM) structures was investigated by classical Grand canonical Monte Carlo simulations for low-pressure O2 adsorption properties (Henry’s constant and isosteric heat of adsorption). The set of materials includes those that have shown high O2 uptake experimentally as well as a subset of more than 2000 structures previously screened for noble-gas uptake. While use of the general force field UFF is fruitful for noble-gas adsorption studies, its use is shown to be limited for the case of O2 adsorption—one distinct limitation is a lack of sufficient O2–metal interactions to be able to describe O2 interaction with open metal sites. Nonetheless, those structures without open metal sites that have very small pores (<2.5 Å) show increased O2/N2 selectivity. Additionally, O2/N2 mixture simulations show that in some cases, H2O or N2 can hinder O2 uptake for NFMs with small pores due to competitive adsorption. 相似文献
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Alkynylated and butadiynyl-bridged phenothiazines with variable functionalization can be synthesized in good yields by cross-coupling and condensation approaches. In addition, the structure of the diethynylated phenothiazine (7a) has been corroborated by an X-ray structure analysis. These oligofunctional heterocycles are fluorescent with modest quantum yields (Phi(f) = 20-35%) and represent suitable building blocks for novel photoexcitable molecular wires. 相似文献
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Dutz H Helbing K Krimmer J Speckner T Zeitler G Ahrens J Altieri S Annand JR Anton G Arends HJ Beck R Bock A Bradtke C Braghieri A v Drachenfels W Frommberger F Godo M Goertz S Grabmayr P Hasegawa S Hansen K Harmsen J Heid E Hillert W Holvoet H Horikawa N Iwata T Van Hoorebeke L d'Hose N Jennewein P Kiel B Klein F Kondratiev R Lang M Lannoy B Leukel R Lisin V Menze D Meyer W Michel T Naumann J Panzeri A Pedroni P Pinelli T Preobrajenski I Radtke E Reicherz G Rohlof C Rostomyan T Sauer M 《Physical review letters》2003,91(19):192001
To verify the fundamental Gerasimov-Drell-Hearn (GDH) sum rule for the first time experimentally, we measured the helicity dependent total photoabsorption cross section with circularly polarized real photons and longitudinally polarized nucleons in the photon energy range 0.68-1.82 GeV with the tagged photon facility at ELSA. The experiment was carried out with a 4pi detection system, a circularly polarized tagged photon beam, and a frozen spin polarized proton target. The contribution to the GDH sum rule in this photon energy range is [49.9+/-2.4(stat)+/-2.2(syst)] microb. 相似文献
16.
We observe pronounced transport anisotropies in magnetotransport experiments performed in the two-dimensional electron system of a Si/SiGe heterostructure. They occur when an in-plane field is used to tune two Landau levels with opposite spin to energetic coincidence. The observed anisotropies disappear drastically for temperatures above 1 K. We propose that our experimental findings may be caused by the formation of a unidirectional stripe phase oriented perpendicular to the in-plane field. 相似文献
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Prof. Dr. Herbert Zeitler 《ZDM》2000,32(2):38-40
People from physiology and anatomy think that the human lung is a surface fractal. They like to obtain models from geometry of so-called physiological surface fractals. In the talk we could present some surfaces of this kind. One example is investigated here. 相似文献
19.
Li R Zeitler JA Tomerini D Parrott EP Gladden LF Day GM 《Physical chemistry chemical physics : PCCP》2010,12(20):5329-5340
The phonon modes of crystalline benzoic acid have been investigated using terahertz time-domain spectroscopy, rigid molecule atom-atom model potential and plane-wave density functional theory lattice dynamics calculations. The simulation results show good agreement with the measured terahertz spectra and an assignment of the terahertz absorption features of benzoic acid is made with the help of both computational methods. Focussing on the strongest interactions in the crystal, we describe each vibration in terms of distortions of the benzoic acid hydrogen bonded dimers that are present in the crystal structure. The terahertz spectrum is also shown to be highly sensitive to the location of the carboxylic acid hydrogen atoms in the cyclic hydrogen-bonded dimers and we have systematically explored the influence of the observed disorder in the hydrogen atom positions on the lattice dynamics. 相似文献
20.
Enamine key intermediates in organocatalysis, derived from aldehydes and prolinol or J?rgensen-Hayashi-type prolinol ether catalysts, were generated in different solvents and investigated by NMR spectroscopy. Depending on the catalyst structure, trends for their formation and amounts are elucidated. For prolinol catalysts, the first enamine detection in situ is presented and the rapid cyclization of the enamine to the oxazolidine ("parasitic equilibrium") is monitored. In the case of diphenylprolinol, this equilibrium is fully shifted to the endo-oxazolidine ("dead end") by the two geminal phenyl rings, most probably because of the Thorpe-Ingold effect. With bulkier and electron-withdrawing aryl rings, however, the enamine is stabilized relative to the oxazolidine, allowing for the parallel detection of the enamine and the oxazolidine. In the case of prolinol ethers, the enamine amounts decrease with increasing sizes of the aryl meta-substituents and the O-protecting group. In addition, for small aldehyde alkyl chains, Z-configured enamines are observed for the first time in solution. Prolinol silyl ether enamines are evidenced to undergo slow desilylation and subsequent rapid oxazolidine formation in DMSO. For unfortunate combinations of aldehydes, catalysts, solvents, and additives, the enamine formation is drastically decelerated but can be screened for by a rapid and facile NMR approach. Altogether, especially by clarifying the delicate balances of catalyst selectivity and reactivity, our NMR spectroscopic findings can be expected to substantially aid synthetically working organic chemists in the optimization of organocatalytic reaction conditions and of prolinol (ether) substitution patterns for enamine catalysis. 相似文献