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101.
A previous calculation of Green's function (E-H)-1 for an interface Hamiltonian which interpolates between two and three dimensions is generalized to include scattering from perturbations both on and off the interface. 相似文献
102.
103.
Dick K. G. de Boer 《Waves in Random and Complex Media》1999,9(3):459-460
Recently, in this journal, Leskova and Maradudin published a new method for calculating x-ray scattering from a rough surface. In this comment their results will be compared with those obtained by other methods, especially the distorted-wave Born approximation. It is concluded that their results are useful in the limit of small transverse correlation length of the surface roughness. For intermediate values of the correlation length the results of both approximations are equivalent, being valid for small root-mean-square roughness and/or large incident perpendicular wavevector. In the case of large correlation length, neither approximation is correct. It is noted that the new method includes cross-polarization effects. 相似文献
104.
105.
This paper contributes to the state of the art in Cartesian-grid methods through development of new advection and reconstruction Volume-of-Fluid (VOF) algorithms which are applicable to two and three-dimensional flows. A computationally efficient and second-order VOF reconstruction method is presented which uses no inversions to determine the interface normal direction. Next, the lack of conservation of fluid volume in previous VOF advection methods are shown to be due to improper treatment of one-dimensional stretching in the velocity field. This paper uses simple explicit time stepping and a cell-center estimate of the volume fraction in the dilatation term to achieve a completely conservative advection method. The new methods are simple, robust and shown to out perform existing approaches for canonical test problems relevant to breaking wave flows. 相似文献
106.
High-resolution laser excitation spectroscopy has been used to record the A (2)E-X (2)A(1) electronic transition of SrCH(3) in a laser ablation/molecular jet source. Transitions arising from the K(')=1<--K(")=0, K(')=0<--K(")=1, and K(')=2<--K(")=1 subbands have been observed and assigned. The data were modeled with (2)E and (2)A(1) symmetric top Hamiltonian matrices in a Hund's case (a) basis, using a least squares fitting program. Rotational and fine structure parameters for the A (2)E state were determined. A comparison of the spin-orbit energy separation in the A (2)E state to other strontium containing free radicals showed that the Jahn-Teller effect is negligible. The spin-rotation constants for the A (2)E state were calculated using the pure precession model and were found to be in good agreement with the experimentally determined parameters. These calculations suggest that the A (2)E state of SrCH(3) is not entirely of p orbital character. The rotational constants were used to estimate the structural parameters of SrCH(3) in the A (2)E state. The strontium-carbon bond length was found to decrease by approximately 0.006 A, and the hydrogen-carbon-hydrogen bond angle opened by approximately 0.8 degrees compared to the X (2)A(1) state, similar to the geometry changes observed for CaCH(3). 相似文献
107.
Tushar S. Basu Baul Cheerfulman Masharing Eleonora Rivarola Robert Jirásko Dick de Vos 《Journal of organometallic chemistry》2006,691(5):952-965
Reactions of potassium β-{[(E)-1-(2-hydroxyaryl)alkylidene]amino}propionates (L1HK-L3HK) and potassium β-{[(2Z)-(3-hydroxy-1-methyl-2- butenylidene)]amino}propionate (L4HK) with R3SnCl (R = Ph and nBu) and nBu2SnCl2 yielded complexes of composition Ph3SnL1H (1), Ph3SnL2H (2), Ph3SnL4H (3), nBu3SnL1H (4), and {[nBu2Sn(L2H)]2O}2 (5) and {[nBu2Sn(L3H)]2O}2 (6), respectively. These complexes have been characterized by 1H, 13C, 119Sn NMR, ESI-MS, IR and 119mSn Mössbauer spectroscopic techniques in combination with elemental analyses. The crystal structures of 1, 4, 5 and 6 were determined. In the solid state, compound 1 is a one-dimensional polymer built from SnPh3 moieties bridged by single carboxylate ligands, but two alternating modes of bridging are present along the polymeric chain. Compound 4 is also a one-dimensional polymer built from SnBu3 moieties bridged by the two carboxylate O-atoms of a single ligand, but only one mode of bridging is present. Di-n-butyltin compounds 5 and 6 are centrosymmetric tetranuclear bis(dicarboxylatotetrabutyldistannoxane) complexes containing a planar Sn4O2 core in which two μ3-oxo O-atoms connect an Sn2O2 ring to two exocyclic Sn-atoms. The four carboxylate ligands display two different modes of coordination where both modes involve bridging of two Sn-atoms. The solution structures were predicted by 119Sn NMR spectroscopy. The in vitro cytotoxic activity of compound 5 against WIDR, M19 MEL, A498, IGROV, H226, MCF7 and EVSA-T human tumor cell lines is reported. 相似文献
108.
This paper describes a mild palladium-catalyzed method for the regioselective chlorination, bromination, and iodination of arene C-H bonds using N-halosuccinimides as oxidants. These transformations have been applied to a wide array of substrates and can provide products that are complementary to those obtained via conventional electrophilic aromatic substitution reactions. [reaction: see text] 相似文献
109.
A sequential kinetic resolution catalyzed by halohydrin dehalogenase was employed for the synthesis of two valuable enantiopure building blocks. Resolution of methyl 4-chloro-3-hydroxybutanoate methylester ((R,S)-2) with use of a Trp249Phe mutant of halohydrin dehalogenase yielded methyl 4-cyano-3-hydroxybutanoate methylester ((S)-4) with 96.8% ee (40% yield) and (S)-2 with 95.2% ee (41% yield). This reaction is carried out in aqueous solution under mild conditions and provides access to a useful statin side-chain building block. 相似文献
110.
We demonstrate that bulk band structure can have a strong influence in scanning tunneling microscopy measurements by resolving electronic interference patterns associated with scattering phenomena of bulk states at a metal surface and reconstructing the bulk band topology. Our data reveal that bulk information can be detected because states at the edge of the surface-projected bulk band have a predominant role on the scattering patterns. With the aid of density functional calculations, we associate this effect with an intrinsic increase in the projected density of states of edge states. This enhancement is characteristic of the three-dimensional bulk band curvature, a phenomenon analog to a van Hove singularity. 相似文献