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71.
Yue W Gao J Li Y Jiang W Di Motta S Negri F Wang Z 《Journal of the American Chemical Society》2011,133(45):18054-18057
Tetracene tetracarboxylic diimides have been synthesized based on direct double ring extension of electron-deficient naphthalene diimides involving metallacyclopentadienes. Atomic structure and electronic transitions responsible for their NIR absorption spectra are investigated with quantum-chemical calculations. In light of their unique structure and admirable photophysical and electronic properties, this new molecular skeleton is promising candidate for n-type semiconductors. 相似文献
72.
Development and application of sub‐2‐μm particle CO2‐based chromatography coupled to mass spectrometry for comprehensive analysis of lipids in cottonseed extracts 下载免费PDF全文
73.
Moras P Theis W Ferrari L Gardonio S Fujii J Horn K Carbone C 《Physical review letters》2006,96(15):156401
Ag films on GaAs(110) exhibit a one-dimensional quasiperiodic modulation, resulting in a Fibonacci sequence of parallel stripes with two different widths. Valence level photoemission shows that the Ag electronic states acquire a unique character along the quasiperiodic direction, distinctively manifested by a hierarchy of energy level replicas and avoided crossings at characteristic intervals in reciprocal space. These observations demonstrate the strong influence of the one-dimensional quasiperiodic potential on the Ag film states. 相似文献
74.
An extension of the classical Ising model to a situation including a source of spin-flip excitations localized on the scale of individual spins is considered. The scenario is realized by scanning tunneling microscopy of the Si(100) surface at low temperatures. Remarkable details, corresponding to the passage of phasons through the tunnel junction, are detected by the STM within the short span between two atoms comprising an individual Si dimer. 相似文献
75.
Lai C. Chan Brian G. Cox Ian C. Jones Simone Tomasi 《Journal of Physical Organic Chemistry》2011,24(9):751-763
A detailed kinetic analysis and computational study of an SNAr reaction between 2,5,6‐trifluoronicotinonitrile, 2 , and the ambident 3‐isopropoxy‐1H‐pyrazol‐5‐amine, 3 , is presented. The selectivity with respect to the reaction at the primary amino group of 2 , to give the desired product, 2,5‐difluoro‐6‐[(3‐isopropoxy‐1H‐pyrazol‐5‐yl)amino]nicotinonitrile, 1 , is strongly dependent upon reaction conditions. Reaction is found to proceed via both uncatalysed and base catalysed routes, and selectivity towards 1 is strongly enhanced in the presence of the base diazabicyclo[2,2,2]octane (DABCO). Computational studies in tetrahydrofuran solution at the B3LYP/6‐31G* level of theory have provided valuable insight into alternative kinetically indistinguishable reaction pathways. The results suggest that for reaction at the primary amino group, proton removal by DABCO accompanying amine addition allows avoidance of a high‐energy, zwitterionic Meisenheimer intermediate. Reactions at the alternative pyrazole nitrogen atoms are less sensitive to the presence of base because of stabilisation of the Meisenheimer zwitterions by intramolecular hydrogen bonding. Copyright © 2010 John Wiley & Sons, Ltd. 相似文献
76.
Apodization, which is a tool frequently used for cosmetic representation and efficient modeling of a spectrum, is now also adopted in techniques for the quantitative retrieval of parameters from observed spectra. Whether apodization can help in quantitative spectroscopy is the subject of debate in the literature. We find that, when the considered spectral range is wide enough to accurately model the instrument line shape, the same results can be obtained with and without apodization of the spectrum. However, when a truncation error is introduced by the limited extension of the modeled spectral interval, apodization can efficiently reduce this error. Therefore it is possible to save computing time by using apodization. 相似文献
77.
We report on improved and controlled light outcoupling of transparent organic light-emitting diodes (TOLEDs) by inserting thin silver layers between the indium tin oxide anode and the hole transporting layer. The introduction of Ag layers influences both the bottom and top emission of the TOLEDs, and it results in dramatic changes in the electroluminescence spectra and angular distribution. We find that the overall external quantum efficiency can be increased up to 18.8%, and the ratio of bottom and top emission can be almost identical. 相似文献
78.
Simone Cecchini Rolando Magnanini 《Calculus of Variations and Partial Differential Equations》2010,39(1-2):121-138
We study the minimizer u of a convex functional in the plane which is not Gâteaux-differentiable. Namely, we show that the set of critical points of any C 1-smooth minimizer can not have isolated points. Also, by means of some appropriate approximating scheme and viscosity solutions, we determine an Euler–Lagrange equation that u must satisfy. By applying the same approximating scheme, we can pair u with a function v which may be regarded as the stream function of u in a suitable generalized sense. 相似文献
79.
The dispersion of quantum-well resonances in ultrathin epitaxial Al films on Si(111) reveals energy- and wave vector-dependent reflection properties at the Al/Si interface. The substrate electronic structure strongly influences the phase shift of the electron waves upon reflection at the interface. Thus the details of the substrate electronic structure need to be taken into account for a complete analysis of metallic quantum-well resonances. Furthermore, the assumption of loss of parallel wave vector information upon reflection or transmission through a lattice-mismatched interface is challenged. The changes induced in the electronic structure of the overlayer can be used to probe the ground-state substrate band edges. 相似文献
80.