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1.
本文用密度泛函理论(DFT)的总能计算研究了一氧化碳和氢原子在Ni(111)表面上p(2×2)共吸附系统的原子结构和电子态,结果表明CO和H原子分别被吸附于两个对角p(1×1)元胞的hcp和fcc位置.以氢分子和CO分子作为能量参考点,总吸附能为2.81 eV,相应的共吸附表面功函数φ为6.28 eV.计算得到的C—O,C—Ni和H—Ni的键长分别是1.19?, 1.96?和 1.71?,并且CO分子以C原子处于hcp的谷位与金属衬底原子结合.衬底Ni(111)的最外两层的晶面间距在吸附后的相对变化分别是
关键词:
Fisher-Tropsch反应
催化作用
Ni(111) p(2×2)/(CO+H)
共吸附 相似文献
2.
3.
J. Kudrna I. Pelant J. Štěpánek F. Trojánek P. Malý 《Applied Physics A: Materials Science & Processing》2002,74(2):253-256
We have studied ultra-fast carrier dynamics of photo-excited carriers in hydrogenated microcrystalline silicon prepared by
a very high frequency glow-discharge technique. We report on direct observation of two types of dynamics using selective photo-excitation
in picosecond pump and probe measurements. One type of the observed dynamics has been found to be independent of the sample
preparation, while the other reflects the relative weights of crystalline and amorphous fractions. We propose a simple rate-equation
model that describes the carrier dynamics in microcrystalline silicon in terms of the composition of those in Si microcrystallites
and in the a-Si:H tissue which surrounds the microcrystallites. The model without any fitting parameters reproduces the experimental
data very well when the dynamics are scaled with relative volume fractions as obtained from Raman spectra.
Received: 23 November 2000 / Accepted: 17 March 2001 / Published online: 23 May 2001 相似文献
4.
5.
Ludmila C. Fidale Sarah Köhler Martin H.G. Prechtl Thomas Heinze Omar A. El Seoud 《Cellulose (London, England)》2006,13(5):581-592
The concentrations of water, W, and electrolytes present in solutions of LiCl in N,N-dimethylacetamide, LiCl/DMAc, and of tetrabutylammonium fluoride. x-hydrate in DMSO, TBAF.xW/DMSO can be accurately and expediently determined by three independent methods, UV–vis, FTIR and EMF measurement. The first relies on the use of solvatochromic probes whose spectra are sensitive to solution composition. It is applicable to W/LiCl/DMAc solutions but not to TBAF.xW/DMSO, because the charge-transfer complex bands of the probes are suppressed by strong interactions with the latter electrolyte. Integration of νOH band of water may be employed in order to determine [W], hence [electrolyte] by weight difference. EMF measurement uses ion-selective electrodes in order to determine [electrolyte], hence [W] by weight difference. Results of the latter method were in excellent agreement with those of FTIR. The reason for the failure of Karl Fischer titration is addressed, and the relevance of the results obtained to functionalization of cellulose under homogenous solution conditions is briefly commented on. 相似文献
6.
Faisal A.A. El-Orany 《Optics Communications》2006,263(2):235-238
We prove that the revival-collapse phenomenon occurring in the atomic inversion of the two-photon Jaynes-Cummings model, when the mode is initially prepared in the coherent state and the atom is in the excited state, can be obtained from the evolution of the quadrature squeezing of the four-photon Jaynes-Cummings model. 相似文献
7.
A. Khrennikov 《Annalen der Physik》2003,12(10):575-585
We study the probabilistic consequences of the choice of the basic number field in the quantum formalism. We demonstrate that by choosing a number field for a linear space representation of quantum model it is possible to describe various interference phenomena. We analyse interference of probabilistic alternatives induced by real, complex, hyperbolic (Clifford) and p‐adic representations. 相似文献
8.
Liang Liao Yi Pang Liming Ding Frank E. Karasz 《Journal of polymer science. Part A, Polymer chemistry》2003,41(20):3149-3158
A soluble cyano‐substituted poly[(1,3‐phenylene vinylene)‐alt‐(1,4‐phenylene vinylene)] derivative ( 9 ) was synthesized and characterized. Comparison between 9 and its model compound ( 10 ) showed that the chromophore in 9 remained to be well defined as a result of a π‐conjugation interruption at adjacent m‐phenylene units. The attachment of a cyano substituent only at the β position of the vinylene allowed the maximum electronic impact of the cyano group on the optical properties of the poly(p‐phenylene vinylene) material. At a low temperature (?108 or ?198 °C), the vibronic structures of 9 and 10 were partially resolved. The absorption and emission spectra of a film of 9 were less temperature‐dependent than those of a film of 10 , indicating that the former had a lower tendency to aggregate. A light‐emitting diode (LED) based on 9 emitted yellow light (λmax ≈ 578 nm) with an external quantum efficiency of 0.03%. © 2003 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 41: 3149–3158, 2003 相似文献
9.
通过调整Mn的成分,系统地研究了Ni81Fe19/Ni100-xMnx双层膜的磁学性质,特别是交换偏置场(Hex)的变化.当Ni100-xMnx中Mn的原子百分比在534%到600%之间时,对于150nm的Ni81Fe19,得到了最大的交换偏置场175kA/m,同时由于Mn对Ni81Fe19层的扩散所造成的磁矩的降低小于20%;高角x射线衍射证明Ni100-xMnx的晶格常数随着Mn成分的改变而变化,Mn含量越多,其晶格常数越大;制备态Ni100-xMnx膜晶格常数与θ相NiMn膜晶格常数的接近程度与NiMn膜θ相形成的容易程度相对应.也研究了交换偏置场随着Ni100-xMnx厚度的变化,第一次得到了当Ni100-xMnx中Mn的原子百分比为706%时,Ni81Fe19(150nm)/Ni100-xMnx(90nm)双层膜在经过240℃,5h退火后,可以有80kA/m的交换偏置场,此时铁磁层磁矩的大小几乎不变.
关键词:
Ni81Fe19/Ni100-xMnx
交换偏置场 相似文献
10.
To elucidate the fundamental process underlying the semiconductor surface fabrication, isothermal desorption from a Cl/Si(111)-‘1×1’ surface was monitored by means of second-harmonic generation with 1064 nm light. During the desorption, surface Cl-coverages were obtained in real time. The temperature dependence of the desorption rates revealed that the energy barrier against chloride desorption is 2.1 eV. A very slow second phase in the recovery of the second-harmonic intensity is associated with reconstruction of 7×7 DAS structure following the desorption. The activation energy for the reconstruction was 2.4 eV. 相似文献