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71.
《科学通报(英文版)》2008,(11)
Based on density functional theory (DFT) of the first-principle for the cathode materials of lithium ion battery, the electronic structures of Li(Fe1-xMex)PO4 (Me = Ag/Mn, x = 0―0.40) are calculated by plane wave pseudo-potential method using Cambridge serial total energy package (CASTEP) program. The calculated results show that the Fermi level of mixed atoms Fe1-xAgx moves into its conduction bands (CBs) due to the Ag doping. The Li(Fe1-xAgx)PO4 system displays the periodic direct semiconductor characteristic with the increase of Ag-doped concentration. However, for Fe1-xMnx mixed atoms, the Fermi level is pined at the bottom of conduction bands (CBs), which is ascribed to the interaction be-tween Mn(3d) electrons and Fe(4s) electrons. The intensity of the partial density of states (PDOS) near the bottom of CBs becomes stronger with the increase of Mn-doped concentration. The Fermi energy of the Li(Fe1-xMnx)PO4 reaches maximum at x = 0.25, which is consistent with the experimental value of x = 0.20. The whole conduction property of Mn-doped LiFePO4 is superior to that of Ag-doped LiFePO4 cathode material, but the structural stability is reverse. 相似文献
72.
《科学通报(英文版)》2008,(9)
The optimizations geometries and interaction energy corrected by BSSE of the complexes between C4H4Y (Y=O, S) and CH3Li have been calculated at the B3LYP/6-311 G** and MP2/6-311 G** levels. Three complexes were obtained. Abnormally, the calculations showed that all the C10—Li14 bond lengths increased obviously but the blue-shift of C10—Li14 stretching frequency occurred after formed complexes. The calculated binding energy with basis set super-position error (BSSE) and zero-point vibrational energy corrections of complexes I―III is ?45.757, ?35.700 and ?39.107 kJ·mol?1, respectively. The analyses on the combining interaction with the atom-in-molecules theory (AIM) also showed that a relatively strong lithium bond interaction presented in furan homologues C4H4Y---LiCH3 systems. Natural bond orbital theory (NBO) analysis has been performed, and the results revealed that the com- plex I is formed with n-σ type lithium bond interaction between C4H4O and LiCH3, complex II is formed with π-s type lithium bond interaction between C4H4O and LiCH3, and complex III is formed with π-s and n-s type lithium bond interactions between C4H4S and LiCH3, respectively. 相似文献
73.
滨海盐渍型水稻土是辽宁省主要农业土壤之一。主要分布在辽河下游的渤海沿岸,以营口、盘锦地区为主要代表,是我省主要粮食生产基地之一,因此,对滨海盐渍型高产水稻土最适有机质含量的研究,不论在理论上还是在生产上都有十分重要的意义。因此我们于2004、2005连续二年对盘锦鼎翔集团的盐渍型水稻土进行研究,高产田土壤最适有机质含量为2.0~3.0%,中低产田为0.4~2.12%,平均为1.36%。增加土壤有机质的积累,调节土壤有机质的转化,是培肥土壤的基本措施,是农业生产的重要任务。要维持和提高土壤有机质的水平,必须有预见性的施用各种有机物料。 相似文献
74.
采用射频溅射技术沉积Cu/Sn/Zn金属前驱体叠层结合硫化技术在玻璃衬底上成功制备了Cu2ZnSnS4薄膜。X-射线衍射分析表明,通过优化制备条件可以获得单一黝锡矿结构且具有(221)择优取向的Cu2ZnSnS4薄膜。霍尔效应和紫外可见透过谱测量表明,样品的薄膜电阻、吸收系数和光学带隙分别达到0.073Ω·cm,10^4cm^-1和1.53eV,具有适合作为薄膜太阳电池吸收层应用的可能性。 相似文献
75.
《科学通报(英文版)》2007,(16)
The photoluminescence quenching behaviors of 5D3-7FJ and 5D4-7FJ (J = 0―6) transitions of Tb3 in YBO3:Tb under 130―290 nm excitation were systematically investigated. The results revealed that the quenching concentrations of both 5D3-7FJ and 5D4-7FJ transitions of Tb3 in YBO3:Tb were mainly de-pendent on excitation wavelength. Particularly,the quenching concentrations of 5D4-7FJ transitions of Tb3 under 130―290 nm excitation were correlated with excitation bands of YBO3:Tb. The quenching concentrations of 5D3-7FJ transitions remained at low concentration (2%) under 186―290 nm excitation and then increased gradually with energy of incoming excitation photon when excited at 130―186 nm. This dependence should be involved in their excitation mechanisms and quenching pathway in particular excitation region. 相似文献
76.
基于ASP.NET的毕业设计选题系统构建 总被引:1,自引:0,他引:1
介绍了ASP.NET技术,并对基于ASP.NET技术开发的B/S结构毕业设计选题系统的功能进行了详释。 相似文献
77.
78.
79.
王广健 《淮北煤炭师范学院学报(自然科学版)》1996,(4)
研究了在溴化十六烷基吡啶存在下,以邻菲啉为活化剂,铁催化抗坏血酸还原对羟基苯基重氮氨基偶氯苯的褪色反应及其动力学条件,探讨了反应机理,建立了高选择性测定痕量铁的新方法.本法检出限为95×10-11g/ml.线性范围为0-10μg/25ml.用于发样、食品样中痕量铁的测定,结果满意. 相似文献
80.