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11.
An approximate method has been established to calculate the depth of the potential acting on an electron in a molecule at the saddle point along a chemical bond, denoted by Dpb. It is a new indicator which can be used for predicting the strength of a chemical bond. In this work, as a practical application for demonstrating thismethod, we calculated the Dpb of deoxyribonucleosides and ribonucleosides along all C-H and N-H chemical bonds using the method. The results are in fair agreement with those results of previously reported experimental and theoretical observations. 相似文献
12.
A novel system of symmetric and non-symmetric dimers containing azobenzene groups has been synthesized and studied in an attempt to understand further the molecular origins of the intercalated smectic phases. For the non-symmetric dimers, the lack of symmetry was derived solely from the differences in length of the two terminal alkyl chains. Both the spacer and terminal chain lengths were varied. The spacer length was found to exert a profound influence on the clearing temperatures of these materials and a large odd-even effect was observed for the series. The smectic A phase stability was observed to increase with the terminal chain length, yet decrease with increasing spacer length. X-ray diffraction has revealed the structure of the smectic A phase of both the symmetric and non-symmetric azobenzene dimers to be of the monolayer type and not intercalated. The existence of the intercalated phase has previously been explained in terms of either a charge-transfer interaction, or by an electrostatic quadrupolar interaction. However, it has been thought that it may also be the result of an excluded volume or space filling constraint. For the non-symmetric liquid crystal dimers described here, a charge-transfer interaction should be minimal, as should the stabilization from the quadrupolar interaction between the two mesogens. However, it appears that some sort of specific interaction is required to stabilize the intercalated structure. 相似文献
13.
Zengqing Sun Qingyu Tang Xiaohui Fan Min Gan Xuling Chen Zhiyun Ji Xiaoxian Huang 《Molecules (Basel, Switzerland)》2022,27(1)
Alkali-activated materials (AAMs) are considered to be alternative cementitious materials for civil infrastructures. Nowadays, efforts have been made in developing AAMs with self-compacting ability. The obtained self-compacting AAMs (SCAAMs) accomplish superior passing and filling properties as well as excellent mechanical and environmental advantages. This work critically revisits recent progresses in SCAAMs including mixture proportions, fresh properties, mechanical strength, microstructure, acid and sulfate resistance, high temperature behaviors, impact resistance and interface shear strength. To facilitate direct comparison and interpretation of data from different publications, mixture proportions were normalized in terms of the content of key reactive components from precursors and activators, and correlation with mechanical behaviors was made. Moreover, special attention was paid to current research challenges and perspectives to promote further investigation and field application of SCAAMs as advanced construction material. 相似文献
14.
为实现较少试验次数下固化土无侧限抗压强度(qu)的准确预测, 提出了基于支持向量机(SVM)的固化土qu的预测模型. 以固化剂各组分掺入比、龄期、初始含水量、固化剂掺量等因素为输入量, 固化土的qu作为输出量, 以径向基为核函数, 采用网格搜索法和交叉验证法进行参数优化, 建立了基于SVM的固化土qu的预测模型. 算例分析表明: 该模型适用于任意条件下固化土qu的精确预测, 且在较小试验成本下实现与响应面法相当的预测精度. 相似文献
15.
The sonochemical activity and the radial dynamics of a harmonically excited spherical bubble are investigated numerically. A detailed model is employed capable to calculate the chemical production inside the bubble placed in water that is saturated with oxygen. Parameter studies are performed with the control parameters of the pressure amplitude, the forcing frequency and the bubble size. Three different definitions of collapse strengths (extracted from the radius vs. time curves) are examined and compared with the chemical output of various species. A mathematical formula is established to estimate the chemical output as a function of the collapse strength; thus, the chemical activity can be predicted without taking into account the chemical kinetics into the bubble model. The calculations are carried out by an in-house code exploiting the high processing power of professional graphics cards (GPUs).The results shown that chemical activity can be approximated qualitatively from the values of relative expansion. This could be helpful in order to optimise chemical output of sonochemical reactors either from measurement data or simulations as well. 相似文献
16.
Takahiro Gunji Yukinori Nagao Takahisa Misono Yoshimoto Abe 《Journal of polymer science. Part A, Polymer chemistry》1992,30(3):371-377
From polytitanosiloxanes (PTS), SiO2–TiO2 oxide fibers with fairly good tensile strength were prepared, and their mechanical and thermal properties were investigated. The precursor fibers PTS-0.5 and PTS-1.0 were obtained by dry spinning of a highly viscous PTS solution which were formed as the reaction mixture of silicic acid (SA) with bis(2,4-pentanedionato)titanium diisopropoxide (PTP) in the molar ratios (SA/PTP) of 0.5 and 1.0. The precursor fibers PTS-0.5 were too brittle to measure their tensile strength, whereas PTS-1.0 and the heat-treated fibers were found to have tensile strength of 130 (precursor), 540 (500°C), and 450 (900°C) MPa, respectively. Heat-treatment of the fibers PTS-1.0 at above 1000°C forms anatase and rutile of titanium dioxide. The crystallization is resulted from the unreacted PTP which is not incorporated into the polymer network. 相似文献
17.
针对RC梁开裂荷载计算方法尚未统一的现状,首先,结合18根RC梁试验数据对比了已有的6种RC梁开裂弯矩计算公式,发现开裂弯矩理论计算值与试验值的偏差大小和混凝土强度有关;然后,通过提出塑性变形发展程度系数k,推导新的RC梁开裂弯矩计算公式,并进一步基于k值和塑性影响系数计算值γk进行改进;最后,选取12根RC试验梁验证改进公式的准确性,证明改进公式的计算值与试验值吻合更好且偏于安全。 相似文献
18.
Liang Shi 《Journal of luminescence》2011,131(3):523-525
La2BaZnO5:Eu3+ (0.05 mol%) was prepared by a solid-state reaction at high temperature. X-ray powder diffraction analysis confirmed the formation of single phase La2BaZnO5. Luminescence properties of La2BaZnO5:Eu3+ are investigated by site-selective laser-excitation and emission spectroscopy at 18 K. Two different crystallographic sites for Eu3+ corresponding to the La3+ and Ba2+ sites are identified from the 7F0→5D0 excitation spectra obtained by monitoring the 5D0→7FJ (J=1, 2, …, 6) emissions. It is found that Eu3+ substituted for the Ba2+ ion experiences stronger crystal-field strength than Eu3+ substituted for the La3+ ion. Energy transfer between the two crystallographic Eu3+ centers is investigated by luminescence decay curves at 18 K. 相似文献
19.
To solve the problem of organic-inorganic light conductive composite interface features, transparent resin and cement matrix were used as carriers to further study features of the organic-inorganic interface formed by transparent resin and cement matrix and the interface modification of the coupling agent. The bond strength, micro-hardness, microstructure and surface morphology of a resin light conductive cementitious materials (RLCCM) interface were evaluated by tests of tensile and oblique shear, micro-hardness, environmental scanning electron microscopy, and atomic force microscope. The results show that the silane A-151 and aluminate coupling agent could significantly improve interface bond properties of RLCCM. At 7 d, the interface tensile bond strength of the silane A-151 and aluminate coupling agent increased by 117 and 105%, respectively. At 28 d, strength on average increased by 73%. At 7 d, interface shear strength the silane A-151 and aluminate coupling agent of 45° increased by 43 and 53%, respectively, At 28 d, strength on average increased by 40%. The transparent resin performance weakened region thickness up to 100 μm; the hardness of the transparent resin in the transition region was increased by 19.6 and 39.9%, respectively. Silane coupling agent A-151 and cement hydration products formed flat spherical particles with diameter of approximately 78 nm, and these particles mosaicked and fused in the surface of the hydrate; therefore, the surface became denser and smoother. 相似文献
20.
利用扭曲波方法计算类He离子的电子碰撞激发截面。靶波函数采用HFS自洽场波函数,本文计算了若干元素从基态(11S)到21S,21P,23S,23P的跃迁。计算结果以碰撞强度的形式给出。入射电子能量从激发阈能开始到x=10,计算结果与已有的结果作了比较,分析表明,在大多数情况下,结果是满意的。 相似文献