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51.
《Journal of Chemical Sciences》2005,117(5):525-531
The silicon atom may increase its coordination number to values greater than four, to form pentacoordinated compounds. It
has been observed experimentally that, in general, pentacoordinated compounds show greater reactivity than tetracoordinated
compounds. In this work, density functional theory is used to calculate the global softness and the condensed softness of
the silicon atom for SiH
n
F4−n
and SiH
n
F
5−n
1−
. The values obtained show that the global and condensed softness are greater in the pentacoordinated compounds than in the
tetracoordinated compounds, a result that explains the enhanced reactivity. If the results are analysed through a local version
of the hard and soft acids and bases principle, it is possible to suggest that in nucleophilic substitution reactions, soft
nucleophiles preferably react with SiH
n
F
5−n
1−
, and hard nucleophiles with SiH
n
F4−n
. 相似文献
52.
等腰三角形Mindlin板的自由振动分析 总被引:2,自引:0,他引:2
提出了一种新方法来对基于 Mindlin剪切变形理论的等腰三角形板进行自由振动分析 .此方法采用了一种新的基函数并利用 pb-2 Rayleigh-Ritz边界函数得到了一种新型的 Ritz方法 .这种方法的有效性通过收敛性和对比性分析得到了证实 .数值结果表明此方法相当精确有效 . 相似文献
53.
A model for the flow of a fluid through a channel with parallel plates is investigated. The channel is narrow, so that the lubrication approximation may be applied. The channel walls are maintained at a constant temperature. Shear heating effects are included and the fluid viscosity decreases exponentially with temperature. When the flow is driven solely by shear stress or imposed velocity at the top, analytical progress is possible. When pressure gradient also drives the flow the problem is solved numerically. 相似文献
54.
戴伏生 《数学的实践与认识》2006,36(2):186-192
经典的D IJKSTRA和BELLM AN-F LOYD通信网络路由算法,只能根据特定网络参数得到最佳路由,却无法获得网络存在的全部可用路由,而通信网理论研究及网络管理等方面,往往需要获得节点之间的全部可用路由.研究出一种路由新算法,遵循逻辑代数运算规则、采用关联矩阵中行与行之间整合与删除方式计算,N个节点的网络只需N-1次整合及删除运算,就能得到源节点到任意节点两点之间全部路由结果.详细论证了算法的正确性与合理性,简介了算法的并行运算可行性及与经典路由算法的兼容性等问题.通过算例详细说明算法的计算过程,并验证其正确性. 相似文献
55.
Electronic properties of model quantum-dot structures in zero and finite magnetic fields 总被引:1,自引:0,他引:1
H. Saarikoski E. Räsänen S. Siljamäki A. Harju M.J. Puska R.M. Nieminen 《The European Physical Journal B - Condensed Matter and Complex Systems》2002,26(2):241-252
We have computed electronic structures and total energies of circularly confined two-dimensional quantum dots and their lateral
dimers in zero and finite uniform external magnetic fields using different theoretical schemes: the spin-density-functional
theory (SDFT), the current-and-spin-density-functional theory (CSDFT), and the variational quantum Monte Carlo (VMC) method.
The SDFT and CSDFT calculations employ a recently-developed, symmetry-unrestricted real-space algorithm allowing solutions
which break the spin symmetry. Results obtained for a six-electron dot in the weak confinement limit and in zero magnetic
field as well as in a moderate confinement and in finite magnetic fields enable us to draw conclusions about the reliability
of the more approximative SDFT and CSDFT schemes in comparison with the VMC method. The same is true for results obtained
for the two-electron quantum dot dimer as a function of inter-dot distance. The structure and role of the symmetry-breaking
solutions appearing in the SDFT and CSDFT calculations for the above systems are discussed.
Received 16 October 2001 and Received in final form 17 January 2002 相似文献
56.
Magnetic properties of Co chain-coated carbon nanotube (CNT) were investigated using a first-principles calculation. Binding energy between Co chain and CNT increased with the coverage ratio, and the adsorption of Co chains on CNT enhanced the conductance channel. Total magnetic moment of Co chains coated on CNT increased with the coverage ratio, while the magnetic moment per Co atom decreased due to spin flip of majority spin states in Co atoms. Spin polarization at the Fermi level of the Co chains was calculated to converge to that of bulk fcc Co. 相似文献
57.
The plastic deformation field near the horizontal surface of a half space of perfectly plastic material associated with an indenting rotating rigid tooth is studied using slip line theory. The tooth is one of many on a roll surface and indents first into the half-space material and then rotates about the roll center. A slip line field is proposed for the deforming plastic region and a solution scheme is outlined. The emphasis is on determining the shape of the deforming region, especially that of the free surface. The study has a potential application in roughness transfer in metal forming processing. 相似文献
58.
The influence of the electron-LO-phonon coupling on energy spectrum of the low-lying states ofan exciton inparabolic quantum dots is investigated as a function of dot size. Calculations are made by using the method of few-bodyphysics within the effective-mass approximation. A considerable decrease of the energy in the stronger confinement rangeis found for the low-lying states of an exciton in quantum dots, which results from the confinement of electron-phononcoupling. 相似文献
59.
S. Zschocke G. Plunien G. Soff 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2002,19(2):147-156
The renormalization method of Bogoljubov-Parasiuk-Hepp-Zimmermann (BPHZ) is used in order to derive the renormalized energy
shift due to the gauge invariant K?llén-Sabry diagram of the two-photon vacuum polarization (VPVP) as well as the self energy
vacuum polarization S(VP)E beyond the Uehling approximation. It is outlined, that no outer renormalization is required for
the two-photon vacuum polarization and that only the inner renormalization has to be accomplished. It is shown that the so-called
nongauge invariant spurious term is absent for a wide class of vacuum polarization (VP) diagrams if one applies the widely
used spherical expansion of bound and free-electron propagator. This simplifies significantly calculations in bound state
quantum electrodynamics. As one result of our paper the use of the BPHZ-approach in bound state QED is established.
Received 28 September 2001 相似文献
60.
The phase boundary theory and the contact rule of phase regions are compared, and some weaknesses of the latter are manifested.
The comparison between the Gupta’s method and the boundary theory method for constructing multicomponent isobaric sections
is also presented. 相似文献