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61.
Phase transition of water restrained by curdlan suspension
annealed at a temperature from 20 to 110°C was investigated by differential
scanning calorimetry (DSC). The melting temperature of water restrained by
annealed curdlan discontinuously decreased at around 60°C, while the amount
of bound water calculated from enthalpy of melting increased at 60°C,
regardless of water content. Using a highly sensitive DSC, curdlan suspension
with various concentrations was studied. It was found that an endothermic
transition was observed at ca. 58°C in a wide range of concentrations.
The transition observed at 60°C is thermo-reversible and both temperature
and transition enthalpy are constant even after gel formation. Well equilibrated
suspension at a temperature lower than 60°C formed no gel. 相似文献
62.
63.
A stochastic method of optimization, which combines simulated annealing with simplex, is implemented to fit the parameters of a simple model potential. The main characteristic of the method is that it explores the whole space of the parameters of the model potential, and therefore it is very efficient in locating the global minimum of the cost function, in addition to being independent of the initial guess of the parameters. The method is employed to fit the complex intermolecular potential energy surface of the dimer of water, using as a reference the spectroscopic quality anisotropic site-site potential of Feller et al. The simple model potential chosen for its reparameterization is the MCY model potential of Clementi et al. The quality of the fit is assessed by comparing the geometry of the minimum, the harmonic frequencies, and the second virial coefficients of the parameterized potential with the reference one. Finally, to prove more rigorously the robustness of this method, it is compared with standard nonstochastic methods of optimization. 相似文献
64.
65.
Summary Aspartate aminotransferase was investigated by X-ray small-angle scattering. A small difference was found between the open (active) and the closed (liganded) conformation of the enzyme. The results were compared with X-ray crystallography data.
Abbreviations AspAT aspartate aminotransferase 相似文献
Untersuchungen zur Röntgenkleinwinkelstreuung der offenen und geschlossenen Konformation von Aspartat-Aminotransferase
Zusammenfassung Aspartat-Aminotransferase wurde mittels Röntgenkleinwinkelstreuung untersucht. Ein kleiner Unterschied zwischen der offenen (aktiven) und der geschlossenen (ligandierten) Konformation wurde gefunden. Die Ergebnisse wurden mit Röntgenkristallstrukturdaten verglichen.
Abbreviations AspAT aspartate aminotransferase 相似文献
66.
L. G. Lin Y. Wang J. W. Yan Y. Z. Yuan J. Xiang B. W. Mao 《Electrochemistry communications》2003,5(12):995-999
We report an in situ STM study of a potential-dependent long-range surface restructuring of Au(1 1 1) electrode in neat 1-butyl-3-methylimidazolium tetrafluoroborates (BMIBF4) ionic liquid. Au(1 1 1) undergoes a significant long-range surface restructuring upon cathodic excursion to −1.0 V vs. Pt quasi-reference. The restructuring involves the formation of tiny pits, which then develops into a stable worm-like network with an average width of the network grids 2 nm. Electrochemical annealing occurs at the cathodic limit with the presence of a reduction product of cation BMI+. A smooth surface is recovered with the appearance of the typical (√3 × 22) reconstruction of Au(1 1 1). The surface restructuring is reestablished upon anodic excursion to −1.3 V after the adsorbed reduction product is oxidized. The long-range surface restructuring phenomenon is tentatively explained as a result of partial charge transfer to the weakly adsorbed BMI+, which reduces the metal–metal cohesive energy. In addition, the synergetic effect of the counter anion BF4− may also be involved. The results provide a knowledge of Au(1 1 1) electrode behavior in the neat ionic liquid and are beneficial to understanding in situ STM results involving surface morphological changes in such a media. 相似文献
67.
超临界NaCl水溶液的分子动力学模拟 总被引:7,自引:0,他引:7
采用分子动力学模拟的方法对超临界NaCl水溶液的微观结构进行了研究.模拟发现在所研究超临界条件下,密度的变化比温度的变化对超临界NaCl水溶液的微观结构影响更大.温度及密度对Cl- H2O径向分布函数的影响比对Na+ H2O径向分布函数的影响要大.超临界条件下,各gNa+-Cl-在0.261 nm处出现峰值,表明Na+、Cl-之间发生了离子的缔合.超临界条件下,随温度增加,缔合作用增强;随密度增加,缔合作用减弱.本文工作为建立可适用于超临界条件下的电解质热力学模型提供了依据. 相似文献
68.
Alberto Bolognesi Chiara Botta Clara Mercogliano Marco Marinelli W. Porzio Luigi Angiolini Elisabetta Salatelli 《先进技术聚合物》2003,14(8):537-543
The degree of orientation of thin films of eight different polymeric structures, belonging to the class of soluble polyalkylthiophenes (PATs) has been studied. Thin films of the polymers, obtained by spin coating onto glass substrates, were oriented by means of the rubbing technique. The degree of orientation is related to the regioregularity of the system: highly regioregular polymers can be oriented, while regiorandom materials are not oriented. The degree of orientation can be improved by thermal annealing of the oriented films. As a result of annealing, which was performed at different temperatures according to the thermal behavior of the polymers, it was possible to increase the polarization ratio for poly(3-decylthiophene) up to 12–13 as detected from the UV-vis spectra in polarized light. Moreover in the investigated PATs, both the key role of molecular weight and its distribution for achieving a high orientation degree has been assessed. Copyright © 2003 John Wiley & Sons, Ltd. 相似文献
69.
Yubin Xue Shun‐Chang Liu Xinsheng Liu Yusi Yang Yimin Zhang Ding‐Jiang Xue Jin‐Song Hu 《中国化学》2020,38(4):356-360
Colloidal quantum dots (CQDs) are attractive absorber materials for high‐efficiency photovoltaics because of their facile solution processing, bandgap tunability due to quantum confinement effect, and multi‐exciton generation. To date, all published performance records for PbS CQDs solar cells have been based on the conventional hot‐injection synthesis method. This method usually requires relatively strict conditions such as high temperature and the utility of expensive source material (pyrophoric bis(trimethylsilyl) sulfide (TMS‐S)), limiting the potential for large‐scale and low‐cost synthesis of PbS CQDs. Here we report a facile room‐temperature synthetic method to produce high‐quality PbS CQDs through inexpensive ionic source materials including Pb(NO3)2 and Na2S in the presence of triethanolamine (TEA) as the stabilizing ligand. The PbS CQDs were successfully prepared with an average particle size of about 5 nm. Solar cells based on the as‐synthesized PbS CQDs show a preliminary power conversion efficiency of 1.82%. This room‐temperature and low‐cost synthesis of PbS CQDs will further benefit the development of solution‐processed CQD solar cells. 相似文献
70.
应用分子动力学模拟方法对单嘧磺隆在水、正辛醇和正辛烷3种不同溶剂中的构象行为、单嘧磺隆与3种溶剂之间的相互作用能及氢键相互作用进行了计算研究. 计算结果表明, 在3种不同的溶剂中, 单嘧磺隆的优势构象不同; 其构象转换过程, 特别是转换成活性构象的过程主要发生在水溶液中; 与溶剂分子间的相互作用是分子构象行为的决定因素; 单嘧磺隆的脲桥部分可以和含氢键接受体的溶剂形成氢键, 分子间与分子内氢键的竞争可能是从晶体构象转换成活性构象的主要驱动力. 相似文献