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31.
The ab initio calculations were performed at the RHF/4-31G level with the reaction pathways of the iso-merization and dehydrogenation of methylnitrene by the intrinsic reaction coordinate method. The results show that the transformation from methylnitrene to methylenimine would be very easy. This accountes for the experimental fact that one couldn' t find the methylnitrene, but only obtained the methylenimine in the pyrolysis of methyl azide. The mode-selective study reveals the reaction coordinates (IRC) of isomerization and dehydrogenation of methylnitrene are associated with the molecular deformation mode of 1191 cm-1 and the methyl group unsymmetrical stretch mode, respectively. The coupling between normal coordinates is favourable to select the reaction channel of isomerization. 相似文献
32.
Chen-Cheng Sun Shih-Chin Lee Yaw-Shyan Fu Yu-Hwe Lee 《Applied Surface Science》2006,252(23):8295-8300
CrNx thin films have attracted much attention for semiconductor IC packaging molding dies and forming tools due to their excellent hardness, thermal stability and non-sticking properties (low surface free energy). However, few data has been published on the surface free energy (SFE) of CrNx films at temperatures in the range 20-170 °C. In this study CrNx thin films with CrN, Cr(N), Cr2N (and mixture of these phases) were prepared using closed field unbalanced magnetron sputtering at a wide range of Cr+2 emission intensity. The contact angles of water, di-iodomethane and ethylene glycol on the coated surfaces were measured at temperatures in the range 20-170 °C using a Dataphysics OCA-20 contact angle analyzer. The surface free energy of the CrNx films and their components (e.g., dispersion, polar) were calculated using the Owens-Wendt geometric mean approach. The influences of CrNx film surface roughness and microstructure on the surface free energy were investigated by atomic force microscopy (AFM) and X-ray diffraction (XRD), respectively. The experimental results showed that the lowest total SFE was obtained corresponding to CrN at temperature in 20 °C. This is lower than that of Cr(N), Cr2N (and mixture of these phases). The total SFE, dispersive SFE and polar SFE of CrNx films decreased with increasing surface temperature. The film roughness has an obvious effect on the SFE and there is tendency for the SFE to increase with increasing film surface roughness. 相似文献
33.
Wei Zhou Ruonong Fu Rongji Dai Zaifu Huang Yanfei Chen 《Journal of separation science》1994,17(10):719-722
A new kind of side chain liquid crystalline polysiloxane containing a crown ether with a longer spacer (PSC-11) has been prepared and coated on a fused silica capillary column. The main chroma-tographic characteristics including efficiency, polarity, and selectivity have been examined. The phase exhibits the retention properties of both liquid crystal and crown ether stationary phases and possesses higher efficiency and better selectivity than PSC-3, which has a shorter spacer between the main polysiloxane chain and liquid crystalline side chain. 相似文献
34.
This paper reports a combined experimental and numerical investigation of three-dimensional steady turbulent flows in inlet manifolds of square cross-section. Predictions and measurements of the flows were carried out using computational fluid dynamics and laser Doppler anemometry techniques respectively. The flow structure was characterized in detail and the effects of flow split ratio and inlet flow rate were studied. These were found to cause significant variations in the size and shape of recirculation regions in the branches, and in the turbulence levels. It was then found that there is a significant difference between the flow rates through different branches. The performance of the code was assessed through a comparison between predictions and measurements. The comparison demonstrates that all important features of the flow are well represented by the predictions. 相似文献
35.
利用内径为57 mm的压缩气炮,在撞击速度为0.2~1.2 km/s(相应的靶中压力为3~15 GPa)范围内进行对称碰撞实验,以研究TC4(Ti-Al6-V4)钛合金在一维应变冲击压缩条件下的绝热剪切现象。对回收得到的受冲击样品,在扫描电镜(SEM)下进行细观金相分析。结果指出,一维应变冲击压缩条件下,TC4钛合金中绝热剪切带产生的对称碰撞速度阈值为500 m/s(相当于样品中的压力为5.87 GPa);主剪切带与冲击方向约为45°角,带上有圆形和椭圆形两种孔洞且随碰撞速度的增大而增多和长大,这是典型的韧性损伤特征。随碰撞速度增大,产生与主剪切带成15°角的支剪切带。这些与理论预言相符。X射线能谱分析结果指出,剪切带内材料发生了(α+β)→β相的转变,是典型的相变带。剪切带的温度估算与实验提供的信息吻合。 相似文献
36.
37.
The optical-limiting property of an optically active phthalocyanine derivative with different configuration in chloroform solution was measured at 532 nm with 10 ns pulses. The excited state absorption cross-section σex of the derivative was determined with the Z-scan technique. The results showed that the phthalocyanine derivative possesses larger σex than the ground state absorption cross-section σ0, indicating that it is a material for reverse saturable absorption. And it is specially noticed that the change in the optically active configuration affects its optical-limiting property significantly. 相似文献
38.
Chunlin Li Yilu Fu Guozhu Bian Tiandou Hu Yaning Xie Jing ZhanDepartment of Chemical Physics University of Science and Technology of China Hefei China Institute of High Energy Physics Chinese Academy of Sciences Beijing China 《天然气化学杂志》2003,12(3)
The Ni/CeO2-ZrO2-Al2O3 catalyst with different Al2O3 and NiO contents were prepared by hydrothermal synthesis method. The catalytic performance for CO2 reforming of CH4 reaction, the interaction among components and the relation between Ni content and catalyst surface basicity were investigated. Results show that the interaction between NiO and Al2O3 is stronger than that between NiO and CeO2-ZrO2.The addition of Al2O3 can prevent the formation of large metallic Ni ensembles, increase the dispersion of Ni, and improve catalytic activity, but excess Al2O3 causes the catalyst to deactivate easily. The interaction between NiO and CeO2 results in more facile reduction of surface CeO2. The existence of a small amount of metallic Ni can increase the number of basic sites. As metallic Ni may preferentially reside on the strong basic sites, increasing Ni content can weaken the catalyst basicity. 相似文献
39.
利用熔融KOH和Co3O4在较低温度(480℃)下反应制备出K0.36CoO2,然后用高锰酸钾溶液和饱和的过硫酸钾溶液进行氧化处理.氧化的同时伴随有水分子嵌入.K0.36CoO2用高锰酸钾和过硫酸钾溶液处理后分别得到K0.12CoO2·0.8H2O和K0.16CO2·0.6H2O.这两种化合物都属于六角晶系,表现出金属行为,脱水后主相变为正交结构并且呈现出半导体特性.K0.16CoO2·0.6H2O在56K附近可能存在自旋玻璃转变行为或其他涨落.随着钾含量的减少和水含量的增多,样品的自旋玻璃行为受到抑制或发生磁性相分离.样品K0.12CoO2·0.8H2O在零场冷却和有场冷却曲线上的分叉现象基本上消失.还讨论了产生KxCoO2与NaxCoO2体系结构和物性差别的原因. 相似文献
40.
QiaoHongYAO FuYouLI LuSHAN ChunHuiHUANG DongDongYIN 《中国化学快报》2003,14(11):1185-1188
A new photoresponsive D-π-A dye, mPS, has been designed and synthesized.Compared to the parent dye PS, IPCE values in the region from 400 nm to 560 nm was greatly improved upon changing the attaching group from the p- position to the o- position of the π-conjugation bridge. A solar cell based on mPS generated a remarkably high overall yield η of 5.4% under irradiation of 80.0 mW cm^-2 white light from a Xe lamp, Compared with PS, the overall yield η increased by 64%. 相似文献