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71.
The relativistic density functional investigations on geometries, electronic and magnetic properties of Irn (n=1-13) clusters
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<正>The Ir_n(n=1-13) clusters are studied using the relativistic density functional method with generalized gradient approximation.A series of low-lying structures with different spin multiplicities have been considered.It is found that all the lowest-energy Ir_n(n=4-13) geometries prefer non-compact structures rather than compact structure growth pattern.And the cube structure is a very stable cell for the lowest-energy Ir_n(n8) clusters.The second-order difference of energy,the vertical ionization potentials,the electron affinities and the atomic average magnetic moments for the lowest-energy Ir_n geometries all show odd-even alternative behaviours. 相似文献
72.
From a new Lie algebra proposed by Zhang, two expanding Lie algebras and its corresponding loop algebras are obtained. Two expanding integrable systems are produced with the help of the generalized zero curvature equation. One of them has complex Hamiltion structure with the help of generalized Tu formula (GTM). 相似文献
73.
采用容积法测量了77 K下氢气与氘气在不同微孔与介孔分子筛吸附剂上的吸附容量与比表面积. 结果表明, 同类吸附剂上氢同位素的吸附容量与其比表面积之间存在较好的线性关系, 这有力地证明了超临界温度下氢同位素吸附遵循单分子层吸附机理. 在相同的温度、压力和比表面积条件下, 氢同位素气体在微孔分子筛上的吸附容量比介孔分子筛上的大, 这是由于在吸附剂微孔内吸附势场叠加所致, 并通过构建的吸附势模型, 较好地解释了该实验结果. 相似文献
74.
Employing an iterative method in functional theory, the electrical potential distribution for the case of a cylindrical surface is solved. Although the analytical result derived is of an iterative nature, the second-order solution is found to be sufficiently accurate under conditions of practical significance. For the case of constant surface potential, the radius and the surface potential of a cylindrical surface can be estimated based on the extreme of the electrical potential distribution. The effects of the key parameters, including the number and the valence of the ions on a surface, the length of a particle, the relative permittivity of the liquid phase, the temperature, and the concentration of electrolyte on the surface potential, are examined. The general behavior of these effects is similar to that for a spherical surface, except that the surface potential of a cylindrical surface is independent of the electrolyte concentration. The present approach is also applicable to the case where a cylindrical surface remains at a constant charge density. 相似文献
75.
76.
制备了一种含肉桂酸基团的Bola型两亲分子HDC(4-(10-羟基癸氧基)-10-羟基癸氧基肉桂酸酯). 该分子在空气/水界面形成多分子层Langmuir膜结构. 紫外光照可使膜中HDC分子发生光致二聚,也可使HDC与1,16-十六碳二醇形成的混和膜中HDC分子发生二聚. 光照前后膜中分子倾角分别为58.8°和53.2°. 从实验结果推测了分子排列模型,认为HDC分子在LB膜中有序排列,这来源于分子间π-π相互作用和疏水亚甲基链的Z型构象堆积. 相似文献
77.
The spatial distribution of colloidal particles in a confined space is frequently a key issue to many phenomena of practical significance. This problem is investigated by considering the distribution of colloidal particles in a spherical cavity under the conditions of relatively large cavities, low cavity and colloidal particles potentials, and low monovalent electrolyte and colloidal concentrations. The analytical expression for the particle-cavity pair interaction energy is derived under various surface conditions. The results obtained are used to evaluate the direct correlation functions in the hypernetted chain approximation employed for the resolution of an Ornstein-Zernike equation. For a fixed particle number concentration at the center of a cavity, we make the following conclusions: (i) the spatial distribution of particles increases in an oscillatory manner with the distance away from the cavity surface, (ii) increasing the particle-cavity pair interaction energy has the effect of reducing the free space of particles inside a cavity, and (iii) the greater the pair interaction energy between two particles, the higher the average concentration of particles. 相似文献
78.
硫酸钙及硫酸铵气溶胶对二次有机气溶胶生成的影响 总被引:1,自引:0,他引:1
二次有机气溶胶(SOA)是大气光化学反应的产物, 也是城市和郊区大气中细粒子的主要成分. 本研究致力于考察高浓度无机气溶胶颗粒对SOA生成的影响. 实验系统采用2 m3的温控烟雾箱, 以干燥的CaSO4和(NH4)2SO4为无机种子气溶胶, 研究了间二甲苯/NOx/空气体系光氧化生成SOA的过程. 实验结果显示间二甲苯和NOx在紫外光照下会产生大量SOA, SOA产率可用单产物模型表征. CaSO4气溶胶的存在对SOA产率曲线没有明显的影响, 而(NH4)2SO4气溶胶的存在使气相半挥发性氧化产物的生成量增加36%, 显著地增加了SOA的产率. (NH4)2SO4粒子在含水有机物作用下显现的弱酸性可能是导致这一影响的主要原因. 该实验结果有助于更详尽地阐明中国颗粒物污染严重城市SOA的生成机理, 从而为进一步修正空气质量模型提供依据. 相似文献
79.
Ji-Ming Guo 《Journal of mathematical chemistry》2008,43(2):713-718
The energy E(G) of a graph G is defined as the sum of the absolute values of all the eigenvalues of the adjacency matrix of the graph G. This quantity is used in chemistry to approximate the total π-electron energy of molecules and in particular, in case G is bipartite, alternant hydrocarbons. In this paper, we show that if G = (V
1, V
2; E) is a bipartite graph with edges and , then
and
must hold.
相似文献
80.