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201.
Peng Lian Weipeng Lai Haibo Chang Yanan Li Hui Li Wei Yang Youbing Wang Bozhou Wang Yongqiang Xue 《中国化学》2012,30(3):639-643
The structures and the stabilities of polynitrogen compounds N5+Y? [Y=B(CF3)4, BF4, PF6, and B(N3)4], as the potential high energy density compounds, have been investigated at the B3LYP/6‐31G(d,p) and B3LYP/6‐311+G(d,p) levels. On the basis of our geometry optimization calculations, the structural properties of the N5+Y? compounds are discussed, and it is found that the combination of the N5+ cation and the Y? anions leads to distortion of the structures of the Y? anions. Based on the TS calculations for the N2‐loss dissociations of the N5+Y? compounds, the stabilities of these compounds are discussed, and the following conclusion can be drawn that among the four compounds, N5+B(CF3)4? is the most stable one and N5+B(N3)4? is the most unstable, and the relative stability of these compounds is always consistent using different basis sets. From these discussions, it is revealed that there are close correlations between the stuctrual distortions of the Y? anions and the stabilities of the N5+Y? compounds, and between the nitrogen content in the compounds and the stabilities of the N5+Y? compounds. 相似文献
202.
Yang Liu Yongqiang Dong Chun Xian Guo Zhiming Cui Lianxi Zheng Chang Ming Li 《Electroanalysis》2012,24(12):2348-2353
A novel nonenzymatic glucose sensor was developed based on well‐dispersed gold nanoparticles, which were in situ grown under direction of protein on a reduced graphene oxide modified electrode. This electrode exhibited high electrocatalytic activity towards glucose oxidation without use of any enzyme or mediator. In application for the amperometric detection of glucose, a wide linear range of 0.02–16.6 mM, low detection limit of 5 µM and good selectivity were obtained. The attractive analytical performances of the proposed glucose sensor, coupled with the facile preparation method, provide a promising electrochemical platform for the development of effective nonenzymatic sensors. 相似文献
203.
Aspernigerin类似物的合成及生物活性研究 总被引:1,自引:0,他引:1
以天然产物Aspernigerin为先导,将Aspernigerin结构中的一个1,2,3,4-四氢喹啉基团以芳胺类化合物替代,设计合成了15个未见文献报道的Aspernigerin类似物,结构均经过1H NMR,IR和元素分析确证.初步生物活性测试表明,大部分目标化合物均表现出了一定的杀虫和杀菌活性,其中化合物2n在200μg/mL的浓度下对小菜蛾仍表现出100%的杀虫活性,优于先导Aspernigerin和对照药剂噻虫嗪;化合物2d,2e,2j,2k表现出对黄瓜灰霉病优于先导Aspernigerin的抑制活性. 相似文献
204.
205.
Based on the high efficiency of fluorescence quenching and the different affinities of water-soluble carbon nanoparticles (CNPs) towards single-stranded DNA (ssDNA) and double-stranded DNA/RNA hybrid, a novel, rapid and cost-effective assay for detection of microRNA and nuclease activity was developed. The fluorescein-labeled ssDNA probe (FAM-P) could be adsorbed on the surface of CNPs through π-π stacking interaction giving rise to fluorescence quenching. By introduction of microRNA complementary to the DNA probe, the double-stranded DNA/miRNA hybrid could be formed and released from the surface of CNPs resulting in the fluorescence recovery. Thus, microRNA was successfully detected in homogenous fashion without any amplification or enzyme-involving reactions. Moreover, we demonstrated that the nuclease activities of RNase H and DNase I could also be sensitively monitored by using CNPs based on the fluorescence changing of the DNA probe. So, the CNPs provide an excellent homogeneous sensing platform for studying molecular diagnosis and therapeutics. 相似文献
206.
Xue Y 《The Journal of chemical physics》2012,136(2):024702
We investigate the interaction between water molecules and gold nanoclusters Au(n) through a systematic density functional theory study within both the generalized gradient approximation and the nonlocal van der Waals (vdW) density functional theory. Both planar (n = 6-12) and three-dimensional (3D) clusters (n = 17-20) are studied. We find that applying vdW density functional theory leads to an increase in the Au-Au bond length and a decrease in the cohesive energy for all clusters studied. We classify water adsorption on nanoclusters according to the corner, edge, and surface adsorption geometries. In both corner and edge adsorptions, water molecule approaches the cluster through the O atom. For planar clusters, surface adsorption occurs in a O-up/H-down geometry with water plane oriented nearly perpendicular to the cluster. For 3D clusters, water instead favors a near-flat surface adsorption geometry with the water O atom sitting nearly atop a surface Au atom, in agreement with previous study on bulk surfaces. Including vdW interaction increases the adsorption energy for the weak surface adsorption but reduces the adsorption energy for the strong corner adsorption due to increased water-cluster bond length. By analyzing the adsorption induced charge rearrangement through Bader's charge partitioning and electron density difference and the orbital interaction through the projected density of states, we conclude that the bonding between water and gold nanocluster is determined by an interplay between electrostatic interaction and covalent interaction involving both the water lone-pair and in-plane orbitals and the gold 5d and 6s orbitals. Including vdW interaction does not change qualitatively the physical picture but does change quantitatively the adsorption structure due to the fluxionality of gold nanoclusters. 相似文献
207.
Wang T Wu J Feng Y Ma Y Jiang L Shu C Wang C 《Dalton transactions (Cambridge, England : 2003)》2012,41(9):2567-2570
The bis-adducts of Sc(3)C(2)@C(80) fulleropyrrolidines were prepared and isolated. ESR study showed that these bis-addition fulleropyrrolidines have varied paramagnetism resulting from diverse reaction sites for the second pyrrolidine addend. 相似文献
208.
This paper reported on the prediction and analysis of the optical normalized reflectance (NR) transient of AlGaAs multi layers and Distributed Bragg Reflector (DBR) using transfer matrix method (TMM). The simulation result correlated well with the measured NR transient of grown samples. Deviations of AlxGa1?xAs composition between the expected and real grown sample were predicted successfully. Smaller optical oscillation amplitude in the first DBR layer was predicted and could be used as an indication of Al composition. Special characteristics of NR transient within the first three pairs of DBR were also clarified using the calculated transmissivity changing with the growth thickness. TMM simulation of NR transient was thus shown to be a convenient and reliable pre-production technique, also not restricted to the AlGaAs material. 相似文献
209.
The polymorphism of cyclopentanol (C5H10O) has been investigated as a function of temperature at ambient pressure and as a function of hydrostatic pressures to 3.7?GPa at room temperature. Differential scanning calorimetry (DSC) and Raman spectra reveal that two plastic phases and two fully ordered crystalline phases are formed during cooling. High pressure Raman and infrared spectra show that cyclopentanol undergoes two-phase transformations. At around 0.6?GPa, the liquid cyclopentanol transforms to a solid plastic structure. On further compression to 1.9?GPa, one fully ordered crystalline phase is observed. Based on pieces of evidence such as peak splitting and emergence of new peaks, it can be concluded that the ordered crystalline structure has a lower symmetry. In addition, the decrease in the wavenumber of the O–H stretching modes at low temperature and high pressure suggests the ordered crystalline phases are characterized by the formation of hydrogen-bonded molecular chains. 相似文献
210.
Haiyang Dai Zhenping Chen Renzhong Xue Tao Li Haizeng Liu Yongqiang Wang 《Applied Physics A: Materials Science & Processing》2013,111(3):907-912
Polycrystalline Bi1?x Eu x FeO3 (x=0.00–0.25) ceramics were synthesized by the solid state reaction method with the rapid liquid phase sintering process. The effects of Eu substitution on the structure, and ferroelectric and magnetic properties of BiFeO3 ceramics were investigated. X-ray diffraction measurements reveal that the structure of BiFeO3 was changed from rhombohedral to orthorhombic and the impurity phases were decreased both due to Eu substitution. Raman spectra results also confirm that a structure transition occurs in the Eu concentration range of 0.15–0.20. The SEM investigation has suggested that the Eu substitution hinders the grain growth. Vibrating sample magnetometer measurements indicate ferromagnetism in Eu-substituted BiFeO3 ceramics. It is found that the room temperature magnetic moment increases with increasing Eu concentration due to the suppressed or broken cycloid spin structure. Ferroelectric measurements show that Eu substitution enhances the polarization due to the significant decrease of the electric leakage of the samples. Therefore, the Eu-substituted BiFeO3, or more complicated substituted BiFeO3 based on Eu substitution, will have great potential for many practical applications. 相似文献