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61.
62.
根据原子分子反应静力学和群论,确定TiH2,TiD2和TjT2的基电子状态为^3A2.应用基函数6-311G^**和密度泛函理论B3P86方法,全电子计算了氢同位素分子及其钛化物的能量E、定容热容Cv和熵S应用电子振动近似理论,即用单个分子TiH2,TiD2和TjT2中的电子和振动能量和熵近似代表他们处于固态时的能量和熵,计算所得到的金属钛的氢化热力学函数△Hc^0,△S^0,△G^0以及平衡压力与温度的关系,与文献符合很好,这表明电子振动近似理论的可应用性,选用金属钛作为中子靶是很正确的。 相似文献
63.
用磁控溅射方法制各纯Fe薄膜,并硫化合成FeS2.采用同步辐射X射线近边吸收谱与X射线光电子能谱研究了薄膜的电子结构.结果表明,合成的FeS2薄膜,在费米能级附近,有较强的Fe 3d态密度存在,同时,在价带谱中2-10eV处有强度较大的S 3p态密度存在;Fe的3d轨道在八面体配位场作用下分别为t2g和eg轨道,实验中由Fe的吸收谱计算得到两分裂能级之差为2.1eV;实验测得FeS2价带结构中导带宽度约为2.4eV,导带上方仍存在第二能隙,其宽度约为2.8eV. 相似文献
64.
S.Y. Huang S.Y. Xu J.D. Long Z. Sun X.Z. Wang Y.W. Chen T. Chen C. Ni Z.J. Zhang L.L. Wang X.D. Li P.S. Guo W.X. Que 《Physica E: Low-dimensional Systems and Nanostructures》2006,31(2):200-203
Separated AlxIn1−xN quantum dots (QDs) embedded in amorphous AlN films have been produced by radio-frequency co-sputtering technique on silicon (1 1 1) and quartz glass substrates. The mean size and density of AlxIn1−xN QDs can be conveniently monitored by deposition parameters. Transparent electron microscope, and X-ray diffraction were used to detect the structure of the AlxIn1−xN QDs system; field-emission scanning-electron microscope was adopted to measure the surface morphology and anticipate the size of the QDs; X-ray photoelectronic spectroscopy was used to measure the stoichiometric ratios of the QDs. 相似文献
65.
Coherent combination of high-power, zigzag slab lasers 总被引:14,自引:0,他引:14
Goodno GD Komine H McNaught SJ Weiss SB Redmond S Long W Simpson R Cheung EC Howland D Epp P Weber M McClellan M Sollee J Injeyan H 《Optics letters》2006,31(9):1247-1249
We demonstrate a scalable architecture for a high-power, high-brightness, solid-state laser based on coherent combinations of master oscillator power amplifier chains. A common master oscillator injects a sequence of multikilowatt Nd:YAG zigzag slab amplifiers. Adaptive optics correct the wavefront of each amplified beamlet. The beamlets are tiled side by side and actively phase locked to form a single output beam. The laser produces 19 kW with beam quality <2x diffraction limited. To the best of our knowledge, this is the brightest cw solid-state laser demonstrated to date. 相似文献
66.
从非晶合金的微观结构出发,基于处理强无序和具有随机几何结构系统常用的理论方法——逾渗理论来描述非晶合金剪切屈服时的塑性流变.为了更好地理解非晶合金剪切带萌生时的临界问题,结合已有的"自由体积(free volume)模型"和"剪切转变区(shear transformation zone)模型",建立了非晶合金剪切转变的逾渗模型.以Cu_(25)Zr_(75)二元非晶合金为例,计算了在剪切转变区内易发生塑性流动的原子团簇剪切失稳的逾渗阈值,并粗略估算了这些原子团簇的大小.研究发现,剪切失稳的逾渗阈值与临界约化自由体积浓度(x_c~2.4%)有着相似的特性,不同之处在于其值与自由体积的分散度有着密切联系.研究结果作为非晶合金的韧脆转变问题提供了新思路. 相似文献
67.
In this paper, the electrical properties and low-frequency noise for bipolar junction transistors irradiated by 170?keV proton are examined. The result indicates that for the sample under proton irradiation with fluence 1.25?×?1014?p/cm2, base current IB in low bias range (VBE < 0.7?V) increases due to superimposition of radiation-induced recombination current, while the gain decreases significantly. Meanwhile, the low-frequency noise increases in the proton-irradiated sample. By analysis of evolution of parameters extracted from low-frequency noise power spectra, it is demonstrated that radiation-induced noise is mainly originated from carrier fluctuation modulated by generation–recombination centers (G–R centers) located at the interface of Si/SiO2, which are introduced by proton-radiation-induced defects. It is also confirmed that the electrical properties and noise behavior of irradiated sample are mostly affected by the carrier recombination process caused by G–R centers at the interface of Si/SiO2 than by G–R centers in EB junctions. 相似文献
68.
Zhihang Long Yingqing Zhan Fei Li Xinyi Wan Yi He Chunyan Hou Hai Hu 《Journal of nanoparticle research》2017,19(9):318
In this work, highly activated graphene oxide/multiwalled carbon nanotube/Fe3O4 ternary nanocomposite adsorbent was prepared from a simple hydrothermal route by using ferrous sulfate as precursor. For this purpose, the graphene oxide/multiwalled carbon nanotube architectures were formed through the π-π attractions between them, followed by attaching Fe3O4 nanoparticles onto their surface. The structure and composition of as-prepared ternary nanocomposite were characterized by XRD, FTIR, XPS, SEM, TEM, Raman, TGA, and BET. It was found that the resultant porous graphene oxide/multiwalled carbon nanotube/Fe3O4 ternary nanocomposite with large surface area could effectively prevent the π-π stacking interactions between graphene oxide nanosheets and greatly improve sorption sites on the surfaces. Thus, owing to the unique ternary nanocomposite architecture and synergistic effect among various components, as-prepared ternary nanocomposite exhibited high separation efficiency when they were used to remove the Cu (II) and methylene blue from aqueous solutions. Furthermore, the adsorption isotherms of ternary nanocomposite structures for Cu (II) and methylene blue removal fitted the Langmuir isotherm model. This work demonstrated that the graphene oxide/multiwalled carbon nanotube/Fe3O4 ternary nanocomposite was promising as an efficient adsorbent for heavy metal ions and organic dye removal from wastewater in low concentration. 相似文献
69.
Oanh Nguyen Long Dang 《The European Physical Journal B - Condensed Matter and Complex Systems》2017,90(4):71
We have applied Quantum Monte Carlo technique to study the supersolid phase of hardcore bosons with nearest-neighbor repulsive interactions (NNRI) on square superlattice forming by an external potential. In a same NNRI model investigated by Batrouni et al. [Phys. Rev. Lett. 84, 1599 (2000)], there is no supersolid phase but phase separation. In this study, we have found the supersolid phase in the wide range of particle density with an assistance of the sufficient large external potential. Interestingly, a supersolid phase exists, on both the vacancy and interstitial sides. We have not found supersolid phase simultaneously existing with the crystals at any particle density. In the limit of a weak external potential strength, the system keeps all the features of the square lattice model which is similar to the model without an external potential. Increasing the external potential strength will induce the crystal phases at different filling factors commensurate with the external potential, i.e. ρ = 1 / 3 and 2/3 away from half filling. A strong external potential can even blow out the checkerboard crystal at half filling. The other possible relevance of these results to experiments on other similar systems such as the ultracold atom traping in optical lattice are discussed. 相似文献
70.
采用基于刚性离子势的分子动力学模拟方法初步计算了UO2晶体中(100), (110)和(111) 3种低密勒指数晶面在300–1500 K范围内的表面能大小. 结果表明, 3种晶面的表面能大小随温度的升高而降低, 与实验结果趋势一致; 原子排列最紧密的(111)晶面具有最低的表面能, 3种晶面的表面能大小从高到低依次为(100), (110)和(111)晶面; 达到平衡状态下的表面层原子相对于体内原子层在表面的法线方向上发生了明显的压缩并且表面层原子的对称性也降低了, 表面原子的弛豫效应一直影响到了第5层. 计算研究结果将有助于深入认识UO2燃料中裂变气体气泡的聚集长大以及燃料的辐照肿胀开裂行为.
关键词:
分子动力学
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低密勒指数晶面
表面能 相似文献