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101.
Adel A. Mohamed Faten A. Al-Jifry 《Phosphorus, sulfur, and silicon and the related elements》2013,188(10):2235-2253
The electronic structure and ground state properties of the gaseous sulfine H2CSO and some of its derivatives were studied at the RHF, MP2, and B3LYP levels. The calculations showed that the Z-isomer is more stable than the E-one and their difference in energy depends on their level of calculation, basis set, and substituent. The factors affecting the isomer stability are the electrostatic interactions, the steric factor, and π-electrons delocalization. The substituent has little effect on the geometry of the CSO moiety but greatly affects its charge distribution and polarizability. The ΔE value of the E- to Z-isomerization process via rotation of the S═O bond was calculated. The substituent has an appreciable effect on both the geometry and energy barrier of isomerization depending on its electronegativity, electrostatic attraction, and effect on π-delocalization over the molecule. 相似文献
102.
103.
We consider the flow of a viscous incompressible fluid in a pipe when the boundary is a deformable shell of Naghdi type. We
prove that the corresponding system of partial differential equations has a solution when the deformation of the shell is
smooth and small enough. We propose an algorithm that uncouples the unknowns and prove its convergence. 相似文献
104.
105.
106.
For the first time, we report the successful application of inhouse synthesized CdS quantum dots (QDs) with particle sizes between 1 and 7 nm exhibiting excellent fungicidal activity based on the interactions with Saccharomyces cerevisiae and Candida utilis. The growth curves and the growth rates of both fungi were established in the presence of three varying concentrations of CdS QDs. It was observed that the CdS QDs were highly inhibitory even at the lowest concentration of 10 mg/L used in this study, while the untreated control cells followed a normal growth pattern in the cases of both Saccharomyces and Candida. MALDI-MS was applied to substantiate the observations obtained by direct cell count method. It was observed that the trend observed in the case of Saccharomyces and Candida was well-represented in the MALDI-MS spectra. This study proposes a mechanism for the first time based on MALDI-MS results, that the CdS QDs interact with the extracellular polymeric substances (EPS) and remove small molecules from EPS layer; on the other hand, it was observed that CdS QDs at all concentrations lead to enrichment of protein signals in MALDI-MS. We have substantiated these results by quantifying the EPS in the control and treated cells and also using TEM to further confirm the results. 相似文献
107.
Ajaj Rahaf Shubyar Nasser Alashban Yazeed El-Sayed Samar Salah Tamar Al Yafei Mohammed A. Salem 《Journal of Radioanalytical and Nuclear Chemistry》2021,330(3):923-928
Journal of Radioanalytical and Nuclear Chemistry - Groundwater is the most valuable resource in arid regions, such as UAE. Estimations of natural radionuclide concentrations are important to... 相似文献
108.
109.
Patrick Gougeon Rabih Al Rahal Al Orabi Rgis Gautier Michel Potel 《Acta Crystallographica. Section C, Structural Chemistry》2012,68(5):i25-i28
The structure of scandium dirubidium pentadecamolybdenum nonadecasulfide, Sc0.43 (2)Rb2Mo15S19, constitutes a partially Sc‐filled variant of Rb2Mo15S19 [Picard, Saillard, Gougeon, Noel & Potel (2000), J. Solid State Chem. 155 , 417–426]. In the two compounds, which both crystallize in the Rc space group, the structural motif is characterized by a mixture of Mo6Si8Sa6 and Mo9Si11Sa6 cluster units (`i' is inner and `a' is apical) in a 1:1 ratio. The two components are interconnected through interunit Mo—S bonds. The cluster units are centred at Wyckoff positions 6b and 6a (point‐group symmetries and 32, respectively). The Rb+ cations occupy large voids between the different cluster units. The Rb and the two inner S atoms lie on sites with 3. symmetry (Wyckoff site 12c), and the Mo and S atoms of the median plane of the Mo9S11S6 cluster unit lie on sites with .2 symmetry (Wyckoff site 18e). A unique feature of the structure is a partially filled octahedral Sc site with symmetry. Extended Hückel tight‐binding calculations provide an understanding of the variation in the Mo—Mo distances within the Mo clusters induced by the increase in the cationic charge transfer due to the insertion of Sc. 相似文献
110.
Adel Mahroug Mohamed Belhouchet Annie Hémon-Ribaud Tahar Mhiri 《Phosphorus, sulfur, and silicon and the related elements》2013,188(12):2332-2340
Abstract A new adduct 3-ammoniumphenyl sulfone dihydrogenphosphate phosphoric acid, [C12H14N2O2S](H2PO4)2H3PO4, has been synthesized by slow evaporation at room temperature using 3-aminophenyl sulfone as the structure-directing agent. The structure, determined by single-crystal X-ray diffraction at 293 K, can be described as inorganic layers built by H2PO4 ? groups and H3PO4 molecules, parallel to the (a, c) planes at y = 0.5, between which molecules of the organic group [C12H14N2O2S]2+ are inserted. In this atomic arrangement, hydrogen bonds and van der Waals interactions between the different species play an important role in the tri-dimensional network cohesion. Solid-state 13C and 31P MAS NMR spectroscopies are in agreement with the X-ray structure. [Supplemental materials are available for this article. Go to the publisher's online edition of Phosphorus, Sulfur, and Silicon and the Related Elements for the following free supplemental resource: Tables S1 and S2. Figures S1 and S2.] GRAPHICAL ABSTRACT 相似文献