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101.
Koharudin LM Bonvin AM Kaptein R Boelens R 《Journal of magnetic resonance (San Diego, Calif. : 1997)》2003,163(2):541-235
The high sensitivity of modern NMR instrumentation, in combination with full deuteration, enabled the measurement of long-range NOEs between amide protons in a fully deuterated protein corresponding to distances up to 8A. These are beyond the limit normally observed in protonated samples. Such long-distance NOEs could be observed using long mixing times, which became possible due to reduced spin diffusion and T1 relaxation of the amide protons in the fully deuterated sample. This information was used in combination with secondary structure restraints derived from secondary chemical shifts for structure calculations. With these backbone amide proton NOEs only, a unique fold could be obtained with positional root mean square deviations from the average of 1.30 and 2.25 A for backbone and heavy atoms, respectively. Despite the low density of restraints, no mirror image problems were observed. Addition of sidechain NOE information increased the precision of the ensemble and in particular of the core packing. The structures obtained in this way were close to the published crystal structure. NOE completeness analysis revealed that the cumulative completeness is still more than 80% for an 8.0 A cut-off distance. 相似文献
102.
103.
104.
Brian N. Figgis Philip A. Reynolds Alexandre N. Sobolev 《Acta Crystallographica. Section C, Structural Chemistry》2000,56(7):731-734
The crystal structures of the α‐alums rubidium chromium bis(sulfate) dodecahydrate, RbCr(SO4)2·12H2O, and caesium chromium bis[tetraoxoselenate(VI)] dodecahydrate, CsCr(SeO4)2·12H2O, have been determined by X‐ray diffraction at 293 and 12 K. The metal atoms lie on sites and the anions lie on threefold rotation axes. The accurate and extensive data sets lead to much more precise determinations than are available from earlier work, particularly at 12 K. The changes in the atomic displacement parameters between 293 and 12 K correspond to the respective predominances of intermolecular and intramolecular vibrational effects. 相似文献
105.
José M. Arrieta Alexandre N. Carvalho 《Transactions of the American Mathematical Society》2000,352(1):285-310
We prove a local existence and uniqueness theorem for abstract parabolic problems of the type when the nonlinearity satisfies certain critical conditions. We apply this abstract result to the Navier-Stokes and heat equations.
106.
Topological properties of native folds are obtained from statistical analysis of 160 low homology proteins covering the four structural classes. This is done analyzing one, two and three-vertex joint distribution of quantities related to the corresponding network of amino acid residues. Emphasis on the amino acid residue hydrophobicity leads to the definition of their center of mass as vertices in this contact network model with interactions represented by edges. The network analysis helps us to interpret experimental results such as hydrophobic scales and fraction of buried accessible surface area in terms of the network connectivity. Moreover, those networks show assortative mixing by degree. To explore the vertex-type dependent correlations, we build a network of hydrophobic and polar vertices. This procedure presents the wiring diagram of the topological structure of globular proteins leading to the following attachment probabilities between hydrophobic–hydrophobic 0.424(5), hydrophobic-polar 0.419(2) and polar–polar 0.157(3) residues. 相似文献
107.
Karl Joulain Alexandre Loizeau 《Journal of Quantitative Spectroscopy & Radiative Transfer》2007,104(2):208-216
Following Greffet et al. [Coherent emission of light by thermal sources. Nature 2002;416:61-4], we study in this article, the possibility to engineer thermal coherent sources with waveguides. The idea is to rule a grating on a waveguide made of a slice of germanium deposited on a participating media such as glass. The guided waves, thermally excited are coupled to the far field by the grating and increase the system emissivity in certain directions and wavelengths. We numerically compute the diffraction of a plane wave by the grating by a rigorous coupled waves algorithm (RCWA). The reflected, transmitted and absorbed energy calculated allows to obtain the system emissivity by means of the Kirchhoff law. 相似文献
108.
Eliézer Fernando de Oliveira Alexandre Camilo‐Jr Luiz Carlos da Silva‐Filho Francisco Carlos Lavarda 《Journal of Polymer Science.Polymer Physics》2013,51(10):842-846
The widespread use of poly(3‐hexylthiophene) (P3HT) in the active layers of organic solar cells indicates that it possesses chemical stability and solubility suitable for such an application. However, it would be desirable to have a material that can maintain these properties but with a smaller bandgap, which would lead to more efficient energy harvesting of the solar spectrum. Fifteen P3HT derivatives were studied using the Density Functional Theory. The conclusion is that it is possible to obtain compounds with significantly smaller bandgaps and with solubility and stability similar to that of P3HT, mostly through the binding of oxygen atoms or conjugated organic groups to the thiophenic ring. © 2013 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys., 2013 相似文献
109.
Herein we report the copper-catalyzed asymmetric conjugate addition of Grignard reagents to cyclic and acyclic enones, with SimplePhos as chiral ligands. A variety of Grignard reagents can be added to a range of cyclic and acyclic enones, with moderate to good enantioselectivities (ee’s up to 86%). 相似文献
110.
Hamida Maachou Kheireddine Bal Youcef Bal Alexandre Chagnes Gerard Cote Djamel Aliouche 《Applied biochemistry and biotechnology》2012,168(6):1459-1475
Chitosan/hydroxyapatite composite microparticles were prepared by a solid-in-water-in-oil emulsification cross-linking method. The characteristics and activity in presence of simulated body fluid for 14 and 21?days were investigated. The size distribution, surface morphology, and microstructure of these biomaterials were evaluated. The scanning electron microscopy revealed an aggregate of microparticles with a particle size, ranged from 4 to 10???m. The deposited calcium phosphate was studied using X-ray diffraction analysis, Fourier transform infrared spectroscopy, and inductively coupled plasma/atomic emission?spectroscopy analysis of phosphorus. These results show that the mineral, formed on microparticles, was a mixture of carbonated hydroxyapatite and calcite. Scanning electron microscopy revealed that calcium phosphate crystals growth was in form of rods organized as concentric triangular packets interconnected to each other by junctions. Interaction between chitosan and growing carbonated hydroxyapatite and calcite crystals are responsible for a composite growth into triangular and spherical shapes. The results demonstrated that these microparticles were potential materials for bone repair. 相似文献