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51.
A new constant-pressure molecular dynamics (MD) method is developed to simulate the dynamic behavior and structure transition of finite system under external pressure. In this method, no artificial parameter is introduced and the computation overheads are very small. As an application, a hard-soft transition of single wall carbon nanotube (SWCNT) under external pressure is found, which is in agreement with the experiments.
相似文献52.
53.
Positron-lifetime experiments have been carried out on two undoped n-type liquid encapsulated Czochralski (LEC)-grown InP samples with different stoichiometric compositions in the temperature range 10-300 K. For temperatures below 120 K for P-rich InP and 100 K for In-rich InP, the positron average lifetime began to increase rapidly and then leveled off, which was associated with the charge state change of hydrogen indium vacancy complexes from (VInH4)+ to (VInH4)0. This phenomenon was more obvious in P-rich samples that have a higher concentration of VInH4. The transformation temperature of approximately 120 K suggests that the complex VInH4 is a donor defect and that the ionization energy is about 0.01 eV. The ionization of neutral VInH4 accounted for the decrease of the positron average lifetime when the sample was illuminated with a photon energy of 1.32 eV at 70 K. These results provide evidence for hydrogen complex defects in undoped LEC InP. 相似文献
54.
A closed microwave digestion method followed by inductively coupled plasma spectrometric (ICP-MS) analysis was evaluated for the determination of trace impurities in photoresist. To optimize the digestion procedure, several digestion parameters such as acid, heating temperature and heating time were evaluated. Besides, the digestion efficiency of used photoresist material and the recovery of analyte elements obtained by the use of gravimetric method and ICP-MS measurement, individually, were also compared to clarify the completeness of digestion. According to our experiments, the gravimetric method was found to be not so relevant to the completeness of digestion, because the remaining sample matrix could cause suppression effect in the subsequent ICP-MS measurement. In view of minimizing blank value and working time, a simple single-step heating program was proposed to mineralize 0.25 ml of photoresist material with 5 ml of nitric acid at 180 °C for 10 min. Based on the comparative study of the analytical results obtained by instrumental neutron activation analysis (INAA) and proposed method, the reliability of proposed method for the determination of trace metallic impurities in photoresist material has been confirmed. 相似文献
55.
Tm3+/Yb3+-codoped germanate-niobic (GN) and germanium-bismuth (GB) glasses have been synthesized by conventional melting and quenching method. Intense blue and weak red emissions centered at 477 and 650 nm, corresponding to the transitions 1G4→3H6 and 1G4→3H4, respectively, were observed at room temperature. The possible up-conversion mechanisms are discussed and estimated. GN glass showed a weaker up-conversion emission than GB glass, which is inconsistent with the prediction from the difference of maximum phonon energy between GN and GB glasses. In this paper, Raman spectroscopy was employed to investigate the origin of the difference in up-conversion luminescence in the two glasses. Compared with phonon side-band spectroscopy, Raman spectroscopy extracts more information including both phonon energy and phonon density. For the first time, our results reveal that, besides the maximum phonon energy, the phonon density of host glasses is also an important factor in determining the up-conversion efficiency. 相似文献
56.
An alternative method to compute the component fractions in the geometrical optical model: visual computing method 总被引:1,自引:0,他引:1
Hong-Bo Su Ren-Hua Zhang Xin-Zhai Tang Xiao-Min Sun Zhi-Lin Zhu Zhao-Liang Li 《Geoscience and Remote Sensing, IEEE Transactions on》2003,41(3):719-724
A method called visual computing was used to solve angular four-components' proportions and directional vegetation cover fraction for discrete canopies and continuous row-planted plants. It proved effective to predict the angular characteristics on pixel scale. The method could be an alternative way to a classical solution of geometrical optical models. A visual computing method would be effective especially when the canopies' spatial distribution and shapes were irregular and could not be described statistically. 相似文献
57.
立方相GaN的持续光电导 总被引:1,自引:1,他引:0
研究了金属有机物化学气相外延 (MOVPE)方法生长的非故意掺杂的立方相 Ga N的持续光电导效应 .在六方相 Ga N中普遍认为持续光电导效应与黄光发射有关 ,而实验则显示在立方 Ga N中 ,持续光电导效应与其中的六方相 Ga N夹杂有关系 ,而与黄光发射没有关系 .文中提出 ,立方相 Ga N与其中的六方相 Ga N夹杂之间的势垒引起的空间载流子分离是导致持续光电导现象的物理原因 .通过建立势垒限制复合模型 ,解释了立方相 Ga N的持续光电导现象的物理过程 ,并对光电导衰减过程的动力学作了分析 .对实验数据拟合的结果证明以上的模型和推导是与实验相符的 . 相似文献
59.
Yong Joon Park Min Gyu KimYoung-Sik Hong Xianglan WuKwang Sun Ryu Soon Ho Chang 《Solid State Communications》2003,127(7):509-514
Li[NixLi(1/3−2x/3)Mn(2/3−x/3)]O2 (X=0.17, 0.25, 0.33, 0.5) compounds are prepared by a simple combustion method. The Rietvelt analysis shows that these compounds could be classified as having the α-NaFeO2 structure. The initial charge-discharge and irreversible capacity increases with the decrease of x in Li[NixLi(1/3−2x/3)Mn(2/3−x/3)]O2. Indeed, Li[Ni0.50Mn0.50]O2 compound shows relatively low initial discharge capacity of 200 mAh/g and large capacity loss during cycling, with Li[Ni0.17Li0.22Mn0.61]O2 and Li[Ni0.25Li0.17Mn0.58]O2 compounds exhibit high initial discharge capacity over 245 mAh/g and stable cycle performance in the voltage range of 4.8 -2.0 V. On the other hand, XANES analysis shows that the oxidation state of Ni ion reversibly changes between Ni2+ and about Ni3+, while the oxidation state of Mn ion sustains Mn4+ during charge-discharge process. This result does not agree with the previously reported ‘electrochemistry model’ of Li[NixLi(1/3−2x/3)Mn(2/3−x/3)]O2, in which Ni ion changes between Ni2+ and NI4+. Based on these results, we modified oxidation-state change of Mn and Ni ion during charge-discharge process. 相似文献
60.
Xiaowei Sun Zijiang Liu Qifeng Chen Chengwei Wang 《Journal of Physics and Chemistry of Solids》2007,68(2):249-255
Molecular dynamics (MD) method is used to investigate the behavior of the pressure-volume-temperature (P-V-T) relationship, lattice constant and thermal expansivity for ZnO with rock-salt structure at high pressures and temperatures. The interionic potential is taken to be the sum of pair-wise additive Coulomb, van der Waals attraction, and repulsive interactions. The isothermal and isobaric properties are discussed from the corresponding P-V-T relationship, and it is shown that the MD simulation is successful in reproducing the measured volumes of ZnO over a wide range of temperature and pressure. Meanwhile, the equations of state parameters including lattice constant, linear thermal expansion coefficient, and isothermal bulk modulus are calculated and compared with the available experimental data and the latest theoretical results. At an extended pressure and temperature range, P-V-T relationship, lattice constant, and linear thermal expansion coefficient have been predicted. The structural and thermodynamic properties of ZnO with rock-salt structure are summarized in the pressure 0-100 GPa ranges and the temperature up to 3100 K. 相似文献