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131.
The adsorption of CN on Cu(1 1 1), Ni(1 1 1) and Ni(1 0 0) has been investigated using density functional theory (DFT). While experimental studies of CN on Cu(1 1 1) show the molecular axis to be essentially parallel to the surface, the normally-preferred DFT approach using the generalised gradient approximation (GGA) yields a lowest energy configuration with the C-N axis perpendicular to the surface, although calculations using the local density approximation (LDA) do indicate that the experimental geometry is energetically favoured. The same conclusions are found for CN on Ni(1 1 1); on both surfaces bonding through the N atom is always unfavourable, in contrast to some earlier published results of ab initio calculations for Ni(1 1 1)/CN and Ni(1 0 0)/CN. The different predictions of the GGA and LDA approaches may lie in subtly different relative energies of the CN 5σ and 1π orbitals, a situation somewhat similar to that for CO adsorbed on Pt(1 1 1) which has proved challenging for DFT calculations. On Ni(1 0 0) GGA calculations favour a lying-down species in a hollow site in a geometry rather similar to that found experimentally and in GGA calculations for CN on Ni(1 1 0). 相似文献
132.
133.
朱方生 《武汉大学学报(理学版)》1995,(3)
构造了线性二次型最优控制的并行算法,介绍了这个并行算法在武汉大学“WUDP91”并行分布式处理系统上试算的数值应用软件的框图.本软件适用于既定动态系统的平衡问题.对于经济系统,可通过政策控制变量来调节和改善其状态和响应.对于自治系统可找出最优控制使得消耗函数达到最小值.通过对一系列例子进行试算,结果证实,所构造的并行算法和相应的数值软件是有效的,其加速比约为7. 相似文献
134.
135.
High temperature oxidation of metals leads to residual stresses in the metal and in the oxide. In this work, we try to predict the evolution of the residual stresses in the growing oxides layers, during isothermal oxidation. The origin of these stresses is based on the microstructural model of Clarke, however, another justification is proposed, assuming a proportional dependence of the growth strain with the oxide layer thickness. Using the mechanics of thin layers, as well as the analysis proposed to describe the growth strain, a system of equations are deduced that predict the stresses evolution with oxidation time. Numerical analysis is performed, leading to a set of theoretical curves. 相似文献
136.
Jin Kyu Park Dong Hun Lee Bok Ju Song Jae Buem Oh Hwan Kyu Kim 《Journal of polymer science. Part A, Polymer chemistry》2006,44(3):1326-1342
We have designed and synthesized novel perfluorinated polyimides with 3D controlled structure. At first, we successfully developed the new synthetic routes to diamines with pendant bulky perfluorinated aromatic units in a multi‐step synthetic procedure. Novel perfluorinated polyimides were prepared in a two‐step reaction in N‐methyl‐2‐pyrrolidinone (NMP) solution: The first step was for the synthesis of polyamic acids (PAAs) and the second reaction was for the imidization of PAA. The polymer yield was over 89% and the inherent viscosity of PAAs was in the range of 0.24–0.36 dL/g. The thin films were prepared by spin‐coating the PAA solution in NMP onto various substrates such as a Si wafer or a KBr pellet, dried at 80 °C and further cured at 230 °C. The resultant polyimides are thermally stable over 400 °C. The refractive index and birefringence of the resultant polyimides are 1.5858–1.6452 and 0.01–0.005, respectively. The refractive index of polyimide decreases with increasing the fluorine content. The copolymerization and the ether linkages into the backbone reduce the birefringence of polyimides. Surprisingly, the pendant ether linkage is not a crucial factor in reducing the polyimide birefringence. Their birefringence is comparatively very low, compared with that of previous polyimides. © 2005 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 44: 1326–1342, 2006 相似文献
137.
Discrete-time GI/Geo/1 queue with multiple working vacations 总被引:2,自引:0,他引:2
Consider the discrete time GI/Geo/1 queue with working vacations under EAS and LAS schemes. The server takes the original
work at the lower rate rather than completely stopping during the vacation period. Using the matrix-geometric solution method,
we obtain the steady-state distribution of the number of customers in the system and present the stochastic decomposition
property of the queue length. Furthermore, we find and verify the closed property of conditional probability for negative
binomial distributions. Using such property, we obtain the specific expression for the steady-state distribution of the waiting
time and explain its two conditional stochastic decomposition structures. Finally, two special models are presented.
相似文献
138.
In this paper, the entangled mapping approach (EMA) is applied to obtain variable separation solutions of (1 1)-dimensional and (3 1)-dimensional systems. By analysis, we firstly find that there also exists a common formula to describe suitable physical fields or potentials for these (1 1)-dimensional models such as coupled integrable dispersionless (CID) and shallow water wave equations. Moreover, we find that the variable separation solution of the (3 1)-dimensional Burgers system satisfies the completely same form as the universal quantity U1 in (2 1 )-dimensional systems. The only difference is that the function q is a solution of a constraint equation and p is an arbitrary function of three independent variables. 相似文献
139.
An intrinsic principle of least action is presented for the intrinsic dynamism of chemical reactions. Then, as the stationary trajectory, a meta-IRC (intrinsic reaction coordinate) draws a geodesic curve in a rigged Riemannian space. This establishes a geodesic law for the intrinsic dynamism. Moreover, a diagrammatic perturbation theory is formulated for the intrinsic dynamism, and a dynamical interaction between a chemically reacting system and a background system is investigated. Then, the structural stability of the system is discussed using a new concept of the dynamical potential field. An example is given in order to elucidate the present theory.Dedicated to Prof. Hermann Hartmann on the occasion of his 65th birthday. 相似文献
140.
根据出现在质谱中的各种大小的碳原子簇的相对丰度,分析了由激光产生的碳原子簇离子的统计分布,研究了这些统计分布与碳原子簇结构的关联。研究结果表明:相同构型的原子簇的相对丰度可以由同一条对数正态分布曲线来描述,由此能够获得碳原子簇构型的变化情况。质谱中分布曲线的数目对应于具有不同构型或不同结构稳定性的原子簇的数目。如果某些簇离子的谱峰明显地高出分布曲线,它们的结构应特别稳定,其成簇原子数就是所谓的“奇幻数”(magicnumber),例如在石墨质谱中的C_(60)就属于这种情况。原子簇的统计分布还与它们的生成过程有关,由此可能揭示出原子簇的产生机理。 相似文献