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21.
22.
Q. Sun Q. Wang X.G. Gong V. Kumar Y. Kawazoe 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2002,18(1):77-81
We report results of the atomic and electronic structures of Al7C cluster using ab initio molecular dynamics with ultrasoft pseudopotentials and generalized gradient approximation. The lowest energy structure is
found to be the one in which carbon atom occupies an interstitial position in Al7 cluster. The electronic structure shows that the recent observation [Chem. Phys. Lett. 316, 31 (2000)] of magic behavior of Al7C- cluster is due to a large highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) gap which makes Al7C- chemically inert. These results have further led us to the finding of a new neutral magic cluster Al7N which has the same number of valence electrons as in Al7C- and a large HOMO-LUMO gap of 1.99 eV. Further, calculations have been carried out on (Al7N)2 to study interaction between magic clusters.
Received 28 July 2001 相似文献
23.
A. G. Bratsos 《Numerical Algorithms》2006,43(4):295-308
A three-time level finite-difference scheme based on a fourth order in time and second order in space approximation has been
proposed for the numerical solution of the nonlinear two-dimensional sine-Gordon equation. The method, which is analysed for
local truncation error and stability, leads to the solution of a nonlinear system. To avoid solving it, a predictor–corrector
scheme using as predictor a second-order explicit scheme is proposed. The procedure of the corrector has been modified by
considering as known the already evaluated corrected values instead of the predictor ones. This modified scheme has been tested
on the line and circular ring soliton and the numerical experiments have proved that there is an improvement in the accuracy
over the standard predictor–corrector implementation.
This research was co-funded by E.U. (75%) and by the Greek Government (25%). 相似文献
24.
NMR screening techniques in drug discovery and drug design 总被引:7,自引:0,他引:7
Brian J. Stockman Claudio Dalvit 《Progress in Nuclear Magnetic Resonance Spectroscopy》2002,41(3-4):187-231
25.
在北京同步辐射装置(BSRF)1W1B光束线和XAFS实验站上国内首次建立了硬X射线波段的磁圆二色实验(XMCD)方法. 以单晶金刚石作为相位延迟片, 在透射劳埃(Laue)模式下, 利用衍射双折射效应, 将入射的单色线偏振光转变为相应的左旋和右旋圆偏振光, 测量磁化样品对左旋和右旋圆偏振光吸收的差异, 获得了XMCD信号. 本实验使用透射方法测量了Pt-Fe合金Pt L2,3边的XMCD, 获得了XMCD信号. XMCD实验方法的建立, 为研究磁性材料尤其是磁性薄膜材料的电子结构和磁结构提供了实验基础. 相似文献
26.
利用解析和数值方法研究了在具有横向折射率周期性调制的克尔型非线性介质中光学格子孤子的传输,得到了孤子参数的演化方程以及格子孤子的形成和稳定传输的条件.结果表明:当光束的入射角小于某临界角度时,光束可被类似波导形式的路径俘获而稳定传输,该临界角随折射率调制周期、调制深度的增加而增大,且光束越窄临界值越大.此外,线性空间啁啾虽然对光束传输的中心位置没有任何影响,但会导致光束发散从而破坏格子孤子的形成和稳定传输,对此提出了采用特定功率取值来补偿啁啾作用从而形成格子孤子的方案.
关键词:
光孤子
光学格子
光传输
矩方法 相似文献
27.
28.
X-ray diffraction patterns of nanocrystalline Fe-Cu-Nb-Si-B (FINEMET) alloys reveal that bcc α-Fe/α-FeSi crystallites with
the average grain size of 20(5) nm are dispersed in amorphous matrix. Enhanced electron—electron interaction (EEI) and quantum
interference (QI) effects as well as electron-magnon (and/or electron-spin fluctuation) scattering turn out to be the main
mechanisms that govern the temperature dependence of resistivity. Of all the inelastic scattering processes, inelastic electron-phonon
scattering is the most effective mechanism to destroy phase coherence of electron wave functions. The diffusion constant,
density of states at the Fermi level and the inelastic scattering time have been estimated, for the first time, for the alloys
in question
Article presented at the International Symposium on Advances in Superconductivity and Magnetism: Materials, Mechanisms and
Devices, ASMM2D-2001, 25–28 September 2001, Mangalore, India. 相似文献
29.
Jeroen J. L. M. Cornelissen W. Sander Graswinckel Alan E. Rowan Nico A. J. M. Sommerdijk Roeland J. M. Nolte 《Journal of polymer science. Part A, Polymer chemistry》2003,41(11):1725-1736
The conformational properties of polymers derived from isocyanodipeptides have been investigated with a combination of model calculations, X‐ray diffraction, and circular dichroism spectroscopy. Depending on the configuration of the side chains, defined arrays of hydrogen bonds along the polymeric backbone are formed. This leads to a well‐defined conformation as, for example, expressed in the formation of lyotropic liquid‐crystalline phases and increased helical stability. Upon the disruption of the hydrogen bonds by a strong acid, a less well‐defined macromolecular conformation is observed. © 2003 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 41: 1725–1736, 2003 相似文献
30.
We consider a quark model based on QCD scale anomaly in which the quarks move in the field of an effective glueball field.
Hadrons correspond to solitonic bags of higher energy density in a nonperturbative sea of condensed gluons. We calculate the
static properties of nucleon in this model and find that the nucleon mass is far too large (2.4–4 GeV) and the proton charge
radius (0.37–0.54 fm) is low. The proton gyromagnetic ratio and gA/gv are in reasonable agreement with the experimental numbers. 相似文献