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91.
用密度泛函B3LYP/6-311++G(d,p)方法和相对论有效实势(Lanl2dz基组)对VOn±(n=0,1,2)分子离子的势能函数及光谱常数进行了分析. 结果表明它们都能稳定存在, 其基态电子状态分别是:4Σ(VO2-), 3Σ(VO-), 4Σ(VO), 3Σ(VO+)和2Σ(VO2+). 其中VO2-和VO2+的势能函数曲线呈“火山口”型, 属于亚稳态分子离子. 用七参数Murell-Sorbie势拟合VO2-和VO2+分子亚稳态双原子分子离子势能函数, 发现其拟合曲线与势能函数曲线符合得很好. 同时,讨论了电荷对势能函数和能级的影响.
关键词:
分子离子
密度泛函理论
势能函数
能级 相似文献
92.
M. Kleiber M. Bode R. Ravli N. Tezuka R. Wiesendanger 《Journal of magnetism and magnetic materials》2002,240(1-3):64-69
The magnetic properties of the Cr(0 0 1) surface have been studied by spin-polarized scanning tunneling spectroscopy (SP-STS). Spatially resolved mapping of the spectroscopic dI/dU signal at an energy close to the spin-polarized Cr(0 0 1) surface state allows the confirmation of the topological antiferromagnetic order of the Cr(0 0 1) surface. It is shown that the presence of screw dislocations leads to the formation of domain walls which exhibit a width of 120–170 nm. A long-period modulation of the SP-STS signal was not observed indicating that the bulk spin-density wave is modified at the surface due to symmetry breaking. 相似文献
93.
对形如Nt×Nl型准二维无序系统,只考虑格点之间的最近邻跳跃积分,采用特殊的格点编号方案,在单电子近似下,系统的哈密顿量可表示为简明对称矩阵,借助豪斯荷尔德变换将其约化为对称三对角矩阵,再利用负本征值理论及传输矩阵等方法,对系统态密度、局域长度及电导等电子结构特性进行数值计算. 重点研究了准一维四平行链和五平行链无序系统, 将结果与一维单链、准一维双链及三链系统进行对比,发现随维度的增加,系统的能带有所展宽,能态密度分布发生很大的变化,其峰值数量呈偶数规律增加. 并且在能带中心处存在有局域长度大于系统大小的扩展态,处于这些态下的系统具有较大电导. 从单链到多链,相当于扩大了系统的关联范围,使系统出现了类似非对角长程关联的行为.
关键词:
准二维无序系统
态密度
局域长度
电导 相似文献
94.
Although quantum field theory allows the local energy density negative, it also places severe restrictions on the negative energy. One of the restrictions is the quantum energy inequality (QEI), in which the energy density is averaged over time, or space, or over space and time. By now temporal QEIs have been established for various quantum fields, but less work has been done for the spacetime quantum energy inequality. In this paper we deal with the free Rarita-Schwinger field and present a quantum inequality bound on the energy density averaged over space and time.Comparison with the QEI for the Rarita-Schwinger field shows that the lower bound is the same with the QEI. At the same time, we find the quantum inequality for the Rarita-Schwinger field is weaker than those for the scalar and Dirac fields. This fact gives further support to the conjecture that the more freedom the field has, the more easily the field displays negative energy density and the weaker the quantum inequality becomes. 相似文献
95.
96.
D. H. Armitage 《Journal of Approximation Theory》2002,118(2):225-234
For each compact subset K of
N let
(K) denote the space of functions that are harmonic on some neighbourhood of K. The space
(K) is equipped with the topology of uniform convergence on K. Let Ω be an open subset of
N such that 0Ω and
N\Ω is connected. It is shown that there exists a series ∑Hn, where Hn is a homogeneous harmonic polynomial of degree n on
N, such that (i) ∑Hn converges on some ball of centre 0 to a function that is continuous on Ω and harmonic on Ω, (ii) the partial sums of ∑Hn are dense in
(K) for every compact subset K of
N\Ω with connected complement. Some refinements are given and our results are compared with an analogous theorem concerning overconvergence of power series. 相似文献
97.
98.
带有弹性碰撞的离散的凝结方程 总被引:1,自引:0,他引:1
带有弹性碰撞的离散的凝结方程是反映粒子增长动力学的数学模型,它刻划了这样一种粒子反应系统;系统中任意两个粒子碰撞后一定的概率或者凝结成为更大的粒子,或者发生弹性碰撞.本文研究了这一系统发生冻肢的可能性,并给出了一个充分条件. 相似文献
99.
The question about the definition of the “internal pressure” concept is being discussed. It is shown that the previously found differential relation between the cohesion energy density and the internal pressure is one of the examples of an absolutely general interrelation between definitely connected differential functions. It is ascertained that the ratio (the internal pressure divided by the cohesion energy density) is a structuresensitive parameter inherent to the calorific (thermal) equation of a liquid state. 相似文献
100.
Electrical conductances and densities of the LiNO3-1,3-diaminopropane system have been measured as a function of composition and temperature. The results suggest that the solvent molecules may act as bridges between Li+ ions at higher concentration of LiNO3. 相似文献