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131.
用Cowan 的原子结构从头算程序和SOSA模型计算各阶电离的金离子的能级结构和跃迁过程,在简化的碰撞辐射模型下求解能级布居数方程,计算了给定密度、不同电子温度下的金等离子体的理论合成谱.研究了类Ni和类Ga离子之间的共振线的强度比随电子温度的变化规律,利用这一变化规律可以为等离子体诊断提供辅助的方法. 相似文献
132.
A complex optical model potential correlated by the concept of bonded atoms, which considers the overlapping effect of electron clouds between two atoms in a molecule, is firstly employed to calculate the absolute differential cross sections, the integrated and momentum transfer cross sections for electrons scattered by O2 at 相似文献
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H32.685N16.8430O3.0和H8.154N4.5770O3.0炸药爆轰参数的数值模拟 总被引:1,自引:1,他引:0
用Gibbs自由能最小原理,通过解化学平衡方程组,求解HNO型炸药H32·685N16·8430O3·0(70/30Hydrazine/HydrazineNitrate)和H8·154N4·5770O3·0(21/79Hydrazine/HydrazineNitrate)爆轰产物系统的平衡组分,计算结果与用BKW和LJD方法计算的结果相近。以Ree修正的WCA状态方程并考虑Ross软球修正的硬球微扰理论作为爆轰气相产物的物态方程,用自编的程序对H32·685N16·8430O3·0和H8·154N4·5770O3·0炸药爆轰参数作了预言,爆轰CJ点的爆速、爆压和爆温的计算结果与实验值吻合得很好。 相似文献
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First-principles calculation of the lattice compressibility, elastic anisotropy and thermodynamic stability of V2GeC 下载免费PDF全文
We investigate the elastic and the thermodynamic properties of nanolaminate V2GeC by using the ab initio pseudopotential total energy method.The axial compressibility shows that the c axis is always stiffer than the a axis.The elastic constant calculations demonstrate that the structural stability is within 0-800 GPa.The calculations of Young’s and shear moduli reveal the softening behaviour at about 300 GPa.The Possion ratio makes a higher ionic or a weaker covalent contribution to intra-atomic bonding and the degree of ionicity increases with pressure.The relationship between brittleness and ductility shows that V2GeC is brittle in ambient conditions and the brittleness decreases and ductility increases with pressure.Moveover,we find that V2GeC is largely isotropic in compression and in shear,and the degree of isotropy decreases with pressure.The Grüneisen parameter,the Debye temperature and the thermal expansion coefficient are also successfully obtained for the first time. 相似文献
139.
Structural,electronic, and magnetic properties of boron cluster anions doped with aluminum:BnAl-(2〈n〈9) 下载免费PDF全文
The geometrical structures, relative stabilities, electronic and magnetic properties of small BnAl-(2〈n〈9)clusters are systematicalyy investigated by using the first-principles density functional theory. The results show that the A1 atom prefers to reside either on the outer-side or above the surface, but not in the centre of the clusters in all of the most stable BnAl-(2〈n〈9) isomers and the one excess electron is strong enough to modify the geometries of some specific sizes of the neutral clusters. All the results of the analysis for the fragmentation energies, the second-order difference of energies, and the highest occupied-lowest unoccupied molecular orbital energy gaps show that B4A1- and B8A1- clusters each have a higher relative stability. Especially, the BsA1-cluster has the most enhanced chemical stability. Furthermore, both the local magnetic moments and the total magnetic moments display a pronounced oddeven oscillation with the number of boron atoms, and the magnetic effects arise mainly from the boron atoms except for the B7A1- and BgA1- clusters. 相似文献
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