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排序方式: 共有399条查询结果,搜索用时 15 毫秒
1.
Sha Xia Dan Wang Nian-Ke Chen Dong Han Xian-Bin Li Hong-Bo Sun 《Annalen der Physik》2020,532(3):1900318
Defects play a central role in controlling the electronic properties of two-dimensional (2D) materials and realizing the industrialization of 2D electronics. However, the evaluation of charged defects in 2D materials within first-principles calculation is very challenging and has triggered a recent development of the WLZ (Wang, Li, Zhang) extrapolation method. This method lays the foundation of the theoretical evaluation of energies of charged defects in 2D materials within the first-principles framework. Herein, the vital role of defects for advancing 2D electronics is discussed, followed by an introduction of the fundamentals of the WLZ extrapolation method. The ionization energies (IEs) obtained by this method for defects in various 2D semiconductors are then reviewed and summarized. Finally, the unique defect physics in 2D dimensions including the dielectric environment effects, defect ionization process, and carrier transport mechanism captured with the WLZ extrapolation method are presented. As an efficient and reasonable evaluation of charged defects in 2D materials for nanoelectronics and other emerging applications, this work can be of benefit to the community. 相似文献
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四阶方程两点边值问题Hermite有限元解的渐近展式与外推 总被引:1,自引:0,他引:1
1引言有限元解的渐近展式是提高微分方程数值解精度的重要工具,比如亏量校正和外推就是建立在有限元解的渐近展式的基础之上.许多作者对此进行了大量的研究(见[1]-[4]),特别是文[1],提出了在研究有限元解的渐近展式中十分有用的能量嵌入技巧.本文利用能量嵌入定理得到了四阶方程两点边值问题Hermite有限元解及其二阶平均导数的渐近展式,进一步我们还讨论了它们的Richardson外推公式.考虑四阶方程两点边值问题 相似文献
5.
Solid solutions of CsCl-Br in five different concentrations were prepared in sealed quartz tubes by heating the mixture to
1123°K for 6–8 hr and quenching to room temperature. X-ray diffractograms were taken at eight different temperatures between
room temperature and 90°K for these solid solutions using the YPC50NM powder diffractometer and a continuous flow cryostat.
The observed lattice parameters for each sample at each temperature obtained from the powder diffractograms were then extrapolated
to give the true lattice parameters using the least square method with Nelson-Riley extrapolation scheme. The values of the
true lattice parameters at each concentration and at each temperature were tabulated and the results discussed. It is shown
that the lattice parameters vs temperature for some concentrations exhibit an anomalous behaviour.
Contribution No. 691 相似文献
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The conductance of potassium iodide has been measured in the solvents ethylene carbonate, water, methyl ethyl ketone, and pairwise mixtures of these solvents at 40°C; and ethylene carbonate-water, tetramethylene sulfone-water, dimethyl sulfoxide-water, tetrahydrofuran-water, ethylene carbonate-tetramethylene sulfone-water, ethylene carbonate-tetramethylene sulfone, and tetrahydrofuran-dimethyl sulfoxide at 25°C. For dielectric constants greater than about 60, the pairing constants KA are in the range 0.3–2.0; no correlation between KA and solvent properties could be established. For lower dielectric constants, KA increases exponentially with decreasing dielectric constant. Addition of a proton, acceptor to water initially decreases KA regardless of whether the dielectric constant of the mixture is higher or lower than that of water, suggesting that ion pairs in water may be stabilized by cage structures. The Walden product Ao is also decreased by the addition of proton acceptors. 相似文献
8.
Extrapolated Smoothing Descent Algorithm for Constrained Nonconvex and Nonsmooth Composite Problems*
In this paper, the authors propose a novel smoothing descent type algorithm with extrapolation for solving a class of constrained nonsmooth and nonconvex problems,where the nonconvex term is possibly nonsmooth. Their algorithm adopts the proximal gradient algorithm with extrapolation and a safe-guarding policy to minimize the smoothed objective function for better practical and theoretical performance. Moreover, the algorithm uses a easily checking rule to update the smoothing parameter to ensure that any accumulation point of the generated sequence is an (affine-scaled) Clarke stationary point of the original nonsmooth and nonconvex problem. Their experimental results indicate the effectiveness of the proposed algorithm. 相似文献
9.
Eric D BalighianJoel F Liebman 《Journal of fluorine chemistry》2002,116(1):35-39
It is well established that atomic fluorine has a miserly high ionization energy and avariciously high electron affinity. Yet, as was shown some 30 years ago, the latter value is anomalously low-linear extrapolation shows the value to be some 110 kJ/mol less than expected by comparison to the heavier halogens. Related literature investigation extended this anomaly to nitrogen and oxygen and their (valence) isoelectronic congeners. We extend it to related cationic species and thereby the noble gases and alkali metals, and the aforementioned species are better understood. We thus ask if the ionization energy/electron affinity anomaly of fluorine remains an anomaly. 相似文献
10.
G. D. Manetto C. La Rosa D. M. Grasso D. Milardi 《Journal of Thermal Analysis and Calorimetry》2005,80(2):263-270
Summary We assessed the applicability of the extrapolation procedure at infinite scanning rate to differential scanning calorimetry (DSC) data related to irreversible protein unfolding. To this aim, an array of DSC curves have been simulated on the basis of the Lumry-Eyring model N↔U→F. The results obtained confirmed that when the apparent equilibrium constant Kapp (T=T1/2) is lower than 3, the application of the extrapolation procedure provides accurate thermodynamic parameters. Although this procedure applies only to monomeric proteins for which the Lumry-Eyring model is a reasonable approximation, it will hopefully contribute to increase the potential of DSC in obtaining reliable thermodynamic information regarding the folding/unfolding equilibrium. 相似文献