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Alan C. Hopkinson Min H. Lien Keith Yates Imre G. Csizmadia 《Theoretical chemistry accounts》1977,44(4):385-398
The geometries of the 2-chloroethyl and ethylenechloronium cations, two possible intermediates in the electrophilic addition of chlorine to ethylene, have been fully optimized using ab initio molecular orbital calculations employing the split valence shell 4-31G basis set.These geometries were then used to compute more accurate wave functions using Dunning's double-zeta basis set. The bridged chloronium ion was found to be more stable by 9.35 kcal/mole, the opposite order of stability from the C2H4F+ ions. Interconversion of the two C2H4Cl+ cations was computed to have a barrier of 6.25 kcal/mole.The activation energy for this chlorination reaction, using the ethylenechloronium cation and a chlorine anion at infinite separation as the model for the activated complex, was computed to be 128.7 kcal/mole, showing that this is not a feasible gas phase reaction. 相似文献
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The influence of surface structure of technical materials on results and statements of surface analytical methods has been investigated. Especially surface roughness as a typical property of rolled products has been observed. For this purpose samples of steel (technical surface, roughness up to 5 m) and silicon wafers (polished surface) have been analyzed by SNMS and GDOS in order to get information about changes of the surface roughness as function of the sputtering time and their influence on the statements about the depth profiles obtained. 相似文献
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Pedro Ulises Bautista-Rosales Alexeyevich Jassiel Prado-Murguía Iza Fernanda Prez-Ramírez Rosalía Servín-Villegas Francisco Javier Magalln-Barajas Rosendo Balois-Morales Vernica Alhelí Ochoa-Jimnez Paola Magalln-Servín 《Molecules (Basel, Switzerland)》2022,27(14)
This study aimed to evaluate the antibacterial activity in vitro of Salpianthus macrodontus and Azadirachta indica extracts against potentially pathogenic bacteria for Pacific white shrimp. Furthermore, the extracts with higher inhibitory activity were analyzed to identify compounds responsible for bacterial inhibition and evaluate their effect on motility and biofilm formation. S. macrodontus and A. indica extracts were prepared using methanol, acetone, and hexane by ultrasound. The minimum inhibitory concentration (MIC) of the extracts was determined against Vibrio parahaemolyticus, V. harveyi, Photobacterium damselae and P. leiognathi. The polyphenol profile of those extracts showing the highest bacterial inhibition were determined. Besides, the bacterial swimming and swarming motility and biofilm formation were determined. The highest inhibitory activity against the four pathogens was found with the acetonic extract of S. macrodontus leaf (MIC of 50 mg/mL for Vibrio spp. and 25 mg/mL for Photobacterium spp.) and the methanol extract of S. macrodontus flower (MIC of 50 mg/mL for all pathogens tested). Both extracts affected the swarming and swimming motility and the biofilm formation of the tested bacteria. The main phenolic compounds related to Vibrio bacteria inhibition were naringin, vanillic acid, and rosmarinic acid, whilst hesperidin, kaempferol pentosyl-rutinoside, and rhamnetin were related to Photobacterium bacteria inhibition. 相似文献
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B. Emmoth 《辐射效应与固体损伤》2013,168(1-4):365-379
At doses close to threshold for exfoliation or bubble formation the surfaces have been investigated by SEM and, after isolation of surface layers, also by RBS. Swelling as a function of energy and material has been determined. The data are interpreted in the form of volume occupied by a helium atom. We find an indication for a volume decrease with increasing energy. A special example of blister formation is also discussed, where we find evidence for a non-uniform fracture plane. 相似文献
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本文假定等离子体局部压强梯度由理想磁流体高n气球模所限定,讨论了非圆截面环流器的最佳压强剖面。分析了椭圆及三角变形的效应,发现三角变形对提高稳定性很有利;q剖面对平均比压值及中心比压值都有强烈影响,而沿半径下降的q剖面对提高比压值很有利。 相似文献
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通过相关计算,分析了离焦散斑错位干涉术的逐步滤波方法,得到了杨氏条纹的形成及分布特性。讨论了逐点滤波法的实用意义并给出了在缺陷检测中的应用实例。 相似文献
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This paper proposes a new multichannel time reversal focusing (MTRF) method for circumferential Lamb waves which is based on modified time reversal algorithm and applies this method for detecting different kinds of defects in thick-walled pipe with large-diameter. The principle of time reversal of circumferential Lamb waves in pipe is presented along with the influence from multiple guided wave modes and propagation paths. Experimental study is carried out in a thick-walled and large-diameter pipe with three artificial defects, namely two axial notches on its inner and outer surface respectively, and a corrosion-like defect on its outer surface. By using the proposed MTRF method, the multichannel signals focus at the defects, leading to the amplitude improvement of the defect scattered signal. Besides, another energy focus arises in the direct signal due to the partial compensation of dispersion and multimode of circumferential Lamb waves, alongside the multichannel focusing, during MTRF process. By taking the direct focus as a time base, accurate defect localization is implemented. Secondly, a new phenomenon is exhibited in this paper that defect scattered wave packet appears just before the right boundary of truncation window after time reversal, and to which two feasible explanations are given. Moreover, this phenomenon can be used as the theoretical basis in the determination of defect scattered waves in time reversal response signal. At last, in order to detect defects without prior knowing their exact position, a large-range truncation window is used in the proposed method. As a result, the experimental operation of MTRF method is simplified and defect detection and localization are well accomplished. 相似文献