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51.
Electron paramagnetic resonance (EPR) spectra of powder and oriented films of montmorillonite, hectorite, and saponite intercalated with [Cu(cyclam)](2+) (cyclam = 1,4,8,11-tetraazacyclotetradecane) exhibit three components: an orientation-dependent component without hyperfine features, an orientation-dependent component with hyperfine features, and an orientation-independent component without hyperfine feature. EPR spectra of [Cu(cyclam)](2+)-saponite, which exhibit only two components and the best resolved hyperfine features, were simulated. The spectra indicate that a large portion of the saponite platelets are inclined to the glass surface, although they tend to align with their basal planes parallel to the glass surface. The orientation-dependent spectra could be simulated by introducing a Gaussian distribution with a standard deviation of 20 degrees for the inclination angle. The standard deviation may be used as a disorder parameter for the microcrystals assembled on glass plates. Spectral simulation also shows that the CuN(4) plane of [Cu(cyclam)](2+) is parallel to the clay layers. EPR spectra of some other partially oriented systems are also discussed. 相似文献
52.
Three-dimensional time-dependent quantum wave packet calculation for the O((1)D)+HBr reaction has been carried out using an accurate ab initio global potential energy surface [K. A. Peterson, J. Chem. Phys. 113, 4598 (2000)]. The calculations show that the initial state-selected reaction probabilities are dominated by resonance structures, and the lifetime of the resonance is generally in the subpicosecond time scale. The energy dependence of the reaction cross section is computed, which manifests still resonance structures, and is a decreasing function of the translational energy. The thermal rate constants are also computed, which are nearly independent on the temperature. The calculation results are discussed and compared to similar reaction with deep well. 相似文献
53.
Numerical Algorithms - Iterative algorithms based on thresholding, feedback, and null space tuning (NST+HT+FB) for sparse signal recovery are exceedingly effective and efficient, particularly for... 相似文献
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Jiacheng Yin Na Li Ming Liu Zhigang Li Xuemin Wang Mingren Cheng Ming Zhong Wei Li Yunhua Xu Xian-He Bu 《Advanced functional materials》2023,33(21):2211950
Organic redox-active materials are promising electrode candidates for lithium-ion batteries by virtue of their designable structure and cost-effectiveness. However, their poor electrical conductivity and high solubility in organic electrolytes limit the device's performance and practical applications. Herein, the π-conjugated nitrogen-containing heteroaromatic molecule hexaazatriphenylene (HATN) is strategically embedded with redox-active centers in the skeleton of a Cu-based 2D conductive metal–organic framework (2D c-MOF) to optimize the lithium (Li) storage performance of organic electrodes, which delivers improved specific capacity (763 mAh g−1 at 300 mA g−1), long-term cycling stability (≈90% capacity retention after 600 cycles at 300 mA g−1), and excellent rate performance. The correlation of experimental and computational results confirms that this high Li storage performance derives from the maximum number of active sites (CN sites in the HATN unit and CO sites in the CuO4 unit), favorable electrical conductivity, and efficient mass transfer channels. This strategy of integrating multiple redox-active moieties into the 2D c-MOF opens up a new avenue for the design of high-performance electrode materials. 相似文献
56.
Chuanming Tian Bin Li Yichuan Rui Hao Xiong Yu Zhao Xuefei Han Xinliang Zhou Yu Qiu Wei An Kerui Li Chengyi Hou Yaogang Li Hongzhi Wang Qinghong Zhang 《Advanced functional materials》2023,33(41):2302270
Despite the outstanding power conversion efficiency (PCE) of perovskite solar cells (PSCs) achieved over the years, unsatisfactory stability and lead toxicity remain obstacles that limit their competitiveness and large-scale practical deployment. In this study, in situ polymerizing internal encapsulation (IPIE) is developed as a holistic approach to overcome these challenges. The uniform polymer internal package layer constructed by thermally triggered cross-linkable monomers not only solidifies the ionic perovskite crystalline by strong electron-withdrawing/donating chemical sites, but also acts as a water penetration and ion migration barrier to prolong shelf life under harsh environments. The optimized MAPbI3 and FAPbI3 devices with IPIE treatment yield impressive efficiencies of 22.29% and 24.12%, respectively, accompanied by remarkably enhanced environmental and mechanical stabilities. In addition, toxic water-soluble lead leakage is minimized by the synergetic effect of the physical encapsulation wall and chemical chelation conferred by the IPIE. Hence, this strategy provides a feasible route for preparing efficient, stable, and eco-friendly PSCs. 相似文献
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Jine Zhang Xiaobing Chen Mengqin Wang Qinghua Zhang Wenxiao Shi Xiaozhi Zhan Meng Zhao Zhe Li Jie Zheng Hui Zhang Furong Han Huaiwen Yang Tao Zhu Banggui Liu Fengxia Hu Baogen Shen Yuansha Chen Yue Zhang Yunzhong Chen Weisheng Zhao Jirong Sun 《Advanced functional materials》2023,33(41):2306434
Ferromagnetic materials with a strong spin-orbit coupling (SOC) have attracted much attention in recent years because of their exotic properties and potential applications in energy-efficient spintronics. However, such materials are scarce in nature. Here, a proximity-induced paramagnetic to ferromagnetic transition for the heavy transition metal oxide CaRuO3 in (001)-(LaMnO3/CaRuO3) superlattices is reported. Anomalous Hall effect is observed in the temperature range up to 180 K. Maximal anomalous Hall conductivity and anomalous Hall angle are as large as ∼15 Ω−1 cm−1 and ∼0.93%, respectively, by one to two orders of magnitude larger than those of the typical 3d ferromagnetic oxides such as La0.67Sr0.33MnO3. Density functional theory calculations indicate the existence of avoid band crossings in the electronic band structure of the ferromagnetic CRO layer, which enhances Berry curvature thus strong anomalous Hall effects. Further evidences from polarized neutron reflectometry show that the CaRuO3 layers are in a fully ferromagnetic state (∼0.8 μB/Ru), in sharp contrast to the proximity-induced canted antiferromagnetic state in 5d oxides SrIrO3 and CaIrO3 (∼0.1 μB/Ir). More than that, the magnetic anisotropy of the (001)-(LaMnO3/CaRuO3) superlattices is eightfold symmetric, showing potential applications in the technology of multistate data storage. 相似文献
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