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61.
M. Iuga G. Steinle-Neumann J. Meinhardt 《The European Physical Journal B - Condensed Matter and Complex Systems》2007,58(2):127-133
Athermal elasticity for some ceramic materials (α-Al2O3,
SiC (α and β phases), TiO2 (rutile and anatase),
hexagonal AlN and TiB2, cubic BN and CaF2, and monoclinic
ZrO2) have been investigated via density functional theory.
Energy-volume equation-of-state computations to obtain the zero pressure
equilibrium volume and bulk modulus as well as computations of the full
elastic constant tensor of these ceramics at the experimental zero pressure
volume have been performed. The present results for the single crystal
elasticity are in good agreement with experiments both for the aggregate
properties (bulk and shear modulus) and the elastic anisotropy. In contrast,
a considerable discrepancy for the zero pressure bulk modulus of some
ceramics evaluated from the energy-volume fit to the computational zero
pressure volume has been observed. 相似文献
62.
Eduardo Rissi Roberto Rivelino Sylvio Canuto 《International journal of quantum chemistry》2003,91(4):575-585
Density functional theory (DFT), using the most common functionals, and ab initio quantum chemistry methods are used to calculate the rotational constants and dipole moments of the astrophysically important molecules HCN, CH3CN, CH3CNH+, HCCCN, and HCCNC. As far as millimeter‐wave spectroscopy is of interest the DFT methods performed well with most functionals, giving results within ±1% of experiments for rotational constants and ±3% for dipole moments. Analyzing the results obtained with all theoretical models, it may be concluded that the Becke's three‐parameter exchange functional and the gradient‐corrected functional of Lee, Yang, and Paar (B3LYP) and Becke's three‐parameter functional with Perdew–Wang correlational functional [B3PW91/6‐31G(d, p)] give the best performances. A detailed analysis of the electron correlation effects shows that HCCCN is more stable than is HCCNC, by 1.16 eV, with important contribution arising from triple excitations. This result is also compared with those obtained with DFT methods. Despite occasional difficulties, DFT with the currently available functionals are of great utility in quickly assessing spectroscopic parameters of astrophysical interest. © 2002 Wiley Periodicals, Inc. Int J Quantum Chem, 2003 相似文献
63.
Controllability of Functional Integro-Differential Inclusions with an Unbounded Delay 总被引:1,自引:0,他引:1
In this paper, a sufficient condition is established for the controllability of neutral functional integro-differential inclusions
with an unbounded delay in Banach spaces. The approach used is a fixed-point theorem for condensing maps due to Martelli and
the theory of analytic semigroup of linear operators.
Communicated by F. Zirilli
Research supported by NNSF of China, by the Teaching and Research Award Program for Outstanding Young Teachers in Higher Education
Institutions of the Ministry of Education of China, and by the Qing Lan Talent Engineering Fund QL-05-164 of Lanzhou Jiaotong
University. The authors are grateful to Professor F. Zirilli and two anonymous referees for valuable suggestions improving
this paper. 相似文献
64.
65.
66.
对数学规划模型的结构作了深入分析。从纵向揭示了数学规划模型自然、清晰的层次结构;横向又把复合模型分解成若干基本模型,而基本模型又可由决策用户十分熟悉的二维形式加以描述。在此基础上,给出了建模语言(FQL)的语法和语义。它除了具有建模能力外,消除了代数形式的索引;更重要的是具有数据库查询和模型操作能力。 相似文献
67.
A multidimensional version of the first Darboux problem is considered for a model second-order degenerating hyperbolic equation. Using the technique of functional spaces with a negative norm, the correct formulation of this problem in the Sobolev weighted space is proved. 相似文献
68.
本文利用Fourier级数讨论具有常系数的任意阶中立型泛函微分方程的周期解,除一种特殊情况外,我们得到了用有限代数方程组描述的周期解存在唯一性的充要条件,对这种特例,我们也得到了若干实用结果. 相似文献
69.
Z. Mukandavire W. Garira C. Chiyaka 《Journal of Mathematical Analysis and Applications》2007,330(2):916-933
A mathematical model for HIV/AIDS with explicit incubation period is presented as a system of discrete time delay differential equations and its important mathematical features are analysed. The disease-free and endemic equilibria are found and their local stability investigated. We use the Lyapunov functional approach to show the global stability of the endemic equilibrium. Qualitative analysis of the model including positivity and boundedness of solutions, and persistence are also presented. The HIV/AIDS model is numerically analysed to asses the effects of incubation period on the dynamics of HIV/AIDS and the demographic impact of the epidemic using the demographic and epidemiological parameters for Zimbabwe. 相似文献
70.
运用多种密度泛函理论 (DFT)和从头算 (abinitio)方法研究了草酰胺顺、反异构体的分子几何构型 ,结果表明Beck88交换函数与LYP非局域相关函数形成杂化的DFT方法B3LYP与MP2方法计算结果比较吻合。在此基础上选择B3LYP方法对草酰胺分子电子结构、红外光谱和前线分子轨道组成进行了系统研究 ;与实验事实对比分析了气态草酰胺分子中配位原子的反应活性 相似文献