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101.
采用密度泛函理论方法在B3LYP/6-31G*水平上对6个新型含氧亚甲基和亚胺桥键液晶化合物分子的几何结构进行优化计算,讨论了取代基H,CH3,CH3O,C2H5O,NO2,Cl对分子电荷、前线轨道能量和电子吸收光谱等性质的影响.在此基础上使用含时密度泛函理论方法计算了分子第一激发态的电子垂直跃迁能,得到最大吸收波长λmax.计算表明,取代基的引入导致最大吸收波长红移. 相似文献
102.
采用基于第一原理的全势能线性缀加平面波加局域轨道((L)APW lo)方法对Nd(Fe,Si)11Cx化合物(x=0,2)的电子结构进行了计算,得到了化合物态密度和磁矩等信息.计算结果表明NdFe9Si2化合物中Si原子主要与4b和32i位Fe原子产生杂化,导致Fe原子磁矩减小.NdFe9Si2C2化合物C原子使32i位Fe原子磁矩进一步降低,同时减弱了Si原子的影响,使得4b位Fe原子磁矩增大. 相似文献
103.
Tight—binding calculation of the electronic states of bulk—terminated GaAs(311)A and B surfaces 下载免费PDF全文
We have carried out theoretical investigations on the electronic structure of GaAs(311)A and GaAs(311)B surfaces. The bulk electronic structure of GaAs has been described by the second-neighbour tight-binding formalism and the surface electronic structure was evaluated via an analytic Green function method. First, we present the surface band structure together with the projected bulk band of both Ga-terminated and As-terminated for GaAs(311)A and GaAs(311)B surfaces, respectively. In each case, the number of surface states is determined, and the localized surface features and orbital properties of these surface states along Γ-Y-S-X-Γ high symmetry lines of the surface Brillouin zone are discussed. For the Ga-terminated GaAs(311)A (1×1) surface, we have tested two possible structure models, i.e. "the bridge site" and "the hollow site" models. In comparison with the angle-resolved photoelectron spectroscopy studied recently, the results have shown that the surface electronic states of the hollow site model are in good agreement with the experiments, whereas those of the bridge site model are not. So we have concluded that the hollow site model is favourable for the Ga-terminated GaAs(311) (1×1) surface and the bridge site model should be excluded. 相似文献
104.
Effects of Ga substitution for Sn on the structure and magnetic properties of TbMn6Sn6-xGax (x=0.0-1.2) compounds have been investigated by means of x-ray diffraction, magnetization measurement and 119Sn M?ssbauer spectroscopy. The substitution of Ga for Sn results in a decrease in lattice constants and unit-cell volumes. The magnetic ordering temperature decreases monotonically with increasing Ga content from 423 K for x=0.0 to 390 K for x=1.2. At room temperature, the easy magnetization direction changes from the c-axis to the ab-plane. This variation implies that the substitution of Ga for Sn leads to a decrease in the c-axis anisotropy of the Tb sublattice. An increase in the non-magnetic Ga concentration results in a monotonic decrease of the spontaneous magnetization Ms at room temperature. Since there are three non-equivalent Sn sites, 2c (0.33, 0.67,0), 2d (0.33, 0.67,0.5) and 2e (0,0,0.34) in the TbMn6Sn6-xGax compounds, the 119Sn M?ssbauer spectra of the TbMn6Sn6 and TbMn6Sn5.4Ga0.6 compounds can be fitted by three sextets. The hyperfine fields (HFs) decrease in the order of HF(2d)>HF(2e)>HF(2c), which is in agreement with the magnetic structure. 相似文献
105.
The magnetic properties and magnetoresistance effect of YMn6Sn6-x Crx(x=0-0.8) compounds have been experimentally studied by magnetic properties and resistivity measurements in the applied field range 0-5T.The compound (x=0.8) displays a ferromagnetic behaviour,while the compounds (x=0-0.4) display an antiferromagnetic behaviour in the whole ordering temperature range.The compounds(x=0.5,0.6) experienced a transition from an antiferromagnetic state to a ferromagnetic state with increasing temperature.The compound with x=0.8 is rapidly saturated in the lower magnetic field with saturation magnetization of 35.92emu/g.The compounds(x=0-0.6) display a field-induced metamagnetic transition,and the threshold fields decrease with increasing Cr content.The cell-volume V of compounds(x=0-0.8) increases,and the ordering temperature decreases with the increasing Cr content.A large magnetoresistance effect was observed for the compounds (x=0.4,0.5),and the maximum absolute value at 5K are 32% and 24% under 5T for x=0.4 and x=0.5,respectively. 相似文献
106.
高灵敏度化学光谱法测定金、铂和钯 总被引:6,自引:1,他引:6
三正辛胺负载泡塑对贵金属有极强的吸附能力。本文通过对三正辛胺负载泡塑对金、铂、钯吸附性能的研究,以及NO3^-和Fe^3 离子干扰的消除,拟定了金、铂、钯的快速、简便、富集系数高的三正辛胺负载泡塑分离法,一次摄谱的测定范围(10g样品)为:Au0.1-5000ng/g;Pt0.2-5000ng/g;Pd0.1-1000ng/g。 相似文献
107.
108.
从NMR参数计算天然化合物分子在溶液中三维结构——核磁共振分子图形软件包(NMRMG)简介 总被引:1,自引:0,他引:1
药物、天然化合物的药效、生理活性与它在溶液状态的分子构型、构象紧密相关.核磁共振方法是研究分子在溶液中的构型、构象的有力工具.将核磁共振与计算机相结合得到分子结构图形及一系列精细结构数据,为研究天然药物、有机化合物的构效关系提供了可靠方法. 相似文献
109.
110.