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991.
The origin of the elastic inconsistency ofdaf, mas andgtf models for non-cubic solids and the failure of their force constants to comply with all the rotational invariance conditions
are analysed by resolving the atomic displacements of face-centred tetragonal indium along three mutually perpendicular directions.
It is shown that a lattice dynamical model suffers from these deficiencies as a consequence of its neglect of three-body interactions
as well as the mixed neighbour interactions associated with the angular forces, while thecgw model which incorporates both these interactions is elastically consistent and its potential energy rotationally invariant.
The degree of equivalence that exists among the force constants ofdaf, mas, gtf andcgw models, the distortions introduced by the elastic inconsistency into the phonon dispersion curves of fct indium as well as
the consequences of imposing the rotational invariance conditions on the force constants of a lattice dynamical model are
discussed. 相似文献
992.
关于Liesegang环形成机理的研究 总被引:1,自引:0,他引:1
本文研究了Liesegang环的形成,受到两扩散电解质溶液的浓度比、离子浓度积及光照等条件影响。侧重对成环的微观汇聚过程进行了探讨。 相似文献
993.
One-carbon unit transfer reaction of folate cofactor model compound, 1-acetyl-2-methyl-imidazolinium, with 1,2-diaminobenzene has been studied theoretically with ONIOM method. The result shows that there are two pathways to complete this reaction because the imidazolinium ring has two breaking patterns. Both the two pathways have six steps. They are combination of two reactants, proton migration, break of five-membered ring, formation of benzimidazole derivate, another proton migration, and formation of final products. In each of the above pathways, the two proton migration steps have higher energy, which illuminate that the reaction is catalyzed by general acid-base. This fact agrees with the experimental results of enzymatic one-carbon unit transfer at oxidation level of formate. 相似文献
994.
热导式热量计特征热谱方程的建立 总被引:1,自引:0,他引:1
Based on the interfacial model of a conduction calorimeter, a characteristic thermogram equation is suggested in this paper. Measurements of only two quantities such as the maximum peak height △m and its time tm, enables us to calculate the peak height at any interval by using this model. Thermograms of alkaline hydrolysis of ethyl propionate and ethyl acetate have been measured at 25℃, respectively. The themographic data calculated by using the characteristic thermogram equation are in reasonable agreement with those read from the thermograms. 相似文献
995.
利用Foster-Boys定域化程序和STO-3G ab initio方法,对含有C、H、O、N原子的100多个有机链状分子进行了研究,得到定域分子轨道能量及其相互作用参数。应用这些参数和定域分子轨道模型,对于众多的含有C、H、O、N原子的有机链状分子,可得到相应的正则分子轨道能量及其与定域分子轨道的关系。以此预测它们的电离能,结果与实验值符合较好。 相似文献
996.
A. Amengual 《Journal of Thermal Analysis and Calorimetry》1994,41(6):1557-1569
The development of a temperature control system based on semiconductor thermobatteries has been used in a set of devices for studying the martensitic transformation. The devices range from a simple stage for an optical microscope to a more elaborated system as a differential scanning calorimeter [1]. Here the attention is placed in this last system. The general problems of the temperature scanning calorimetry are reviewed from the signal theory point of view and the solutions applied to our system discussed. Some measurements are shown as an example of its application. 相似文献
997.
特征线法在求解非线性液相吸附色谱模型中的应用 总被引:1,自引:0,他引:1
本文应用特征线法求解非线性液相吸附色谱分离过程模型,论述了特征线法的原理和步骤,讨论了时间步长和空间步长对模型数值解的影响,并用色谱分离甘露醇和山梨醇以及分离蔗糖和还原糖的实验进行验证,用特征线法计算的理论流出曲线与实验流出线吻合较好。本文还分折了模型中各个参数的灵敏度,结果表明:吸附等温方程Q=Ci*/(ai+biCi*)中参数ai比参数bi以及总传质系数ki有更高的灵敏度。 相似文献
998.
K. A. Khaldoyanidi 《Journal of Structural Chemistry》2003,44(1):116-129
The paper considers model phase diagrams of binary and ternary systems involving transformations (transitions) of phase equilibria. The relationship between the type of structural solidstate transformation and the type of phase diagram is shown. Topological series of phase diagrams of systems with continuous and limited types of solid solutions are considered, including phase diagrams with polymorphic transitions between intermediate solid phases of variable composition. 相似文献
999.
The membrane formation of crystalline poly(ethylene-co-vinyl alcohol) (EVAL), poly(vinylidene fluoride) (PVDF), and polyamide (Nylon-66) membranes prepared by dry-cast process was studied. Membrane morphologies from crystalline polymers were found to be strongly dependent on the evaporation temperature. At low temperatures, all the casting solution evaporated into a particulate morphology that was governed by the polymer crystallization mechanism. The rise in the evaporation temperature changed EVAL membrane structure from a particulate to a dense morphology. However, as the temperature increased PVDF and Nylon-66 membranes still exhibited particulate morphologies. The membrane structures obtained were discussed in terms of the characteristics of polymer crystallization in the casting solution theoretically. At elevated temperatures the crystallization was restricted for the EVAL membrane because the increase rate in the polymer concentration was fast relative to the time necessary for growth of nuclei. Nonetheless, the time available for PVDF and Nylon-66 with stronger crystalline properties was large enough to form the crystallization-controlled particulate structure that differed in particle size only. In addition, particles in the PVDF membrane were driven together to disappear the boundary, but those in the Nylon-66 membrane exhibited features of linear grain boundary. The difference in particle morphology was attributed to the Nylon-66 with the most strongly crystalline property. Therefore, the kinetic difference in the crystallization rate of the polymer solution play an important role in dominating the membrane structure by dry-cast process. 相似文献
1000.