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91.
E. A. Guimares Costa F. De Brito Mota A. Ferreira Da Silva 《International journal of quantum chemistry》1992,41(3):517-524
The density of states is calculated for a random distribution of donor-pairs of hydrogenlike impurities in three- and two-dimensional systems. Recent investigations of the hydrogen molecule in the alternant–molecular–orbital approximation are here extended. We found that the lowest excited state 1Σu (i.e., H+H?), which is optically connected to the ground state, plays a relevant role in the absorption spectra of semiconductor systems. 相似文献
92.
Xue Yuan HU Xue Sen FAN Xin Ying ZHANG Gui Rong QU Yan Zhen LI School of Chemical Environmental Sciences Henan Key Laboratory for Environmental Pollution Control Henan Normal University Xinxiang Chongqing University of Medical Sciences Chongqing 《中国化学快报》2005,(7)
Construction of tetrahydropyran rings has attracted a great deal of interests in organic synthesis in recent years1, since tetrahydropyran moiety constitutes a structural unit in a number of natural products2. In addition, tetrahydropyran derivatives possess wide range of biological activities and pharmacological properties, such as anticancer activity3 and antihypersensitivity4. Many methods for the preparation of such compounds have already been developed5. Among them, condensation of α, β… 相似文献
93.
We present a quantum mechanical approach to study protein-ligand binding structure with application to a Adipocyte lipid-binding protein complexed with Propanoic Acid. The present approach employs a recently develop molecular fractionation with a conjugate caps (MFCC) method to compute protein-ligand interaction energy and performs energy optimization using the quasi-Newton method. The MFCC method enables us to compute fully quantum mechanical ab initio protein-ligand interaction energy and its gradients that are used in energy minimization. This quantum optimization approach is applied to study the Adipocyte lipid-binding protein complexed with Propanoic Acid system, a complex system consisting of a 2057-atom protein and a 10-atom ligand. The MFCC calculation is carried out at the Hartree-Fock level with a 3-21G basis set. The quantum optimized structure of this complex is in good agreement with the experimental crystal structure. The quantum energy calculation is implemented in a parallel program that dramatically speeds up the MFCC calculation for the protein-ligand system. Similarly good agreement between MFCC optimized structure and the experimental structure is also obtained for the streptavidin-biotin complex. Due to heavy computational cost, the quantum energy minimization is carried out in a six-dimensional space that corresponds to the rigid-body protein-ligand interaction. 相似文献
94.
利用商品化ITO玻璃导电层的温阻效应, 无需任何微加工手段, 实现了自加热和传感的芯片温度自动程序控制, 最大程度地减小了传感滞后对温度控制稳定性的影响, 温度控制的稳定性达到了0.2 ℃, 升温速度最快可达20 ℃/s以上, 在冷却风扇辅助下降温速度最快达到了8 ℃/s. 芯片温控单元的引线从传统的两对(一对用于传感, 一对用于加热)减少为一对. 通过在该芯片上直接构建多个开放微池反应器的方法成功地实现了λDNA 157 bp片段的并行扩增. 将该芯片置于倒置荧光显微镜样品台上, 以蓝色(575 nm)发光二极管为光源, 以光电倍增管为检测手段检测了dsDNA和SYBR Green Ⅰ嵌合物的荧光强度随温度的实时变化曲线. 相似文献
95.
96.
Sesquiterpene esters from the fruits of Celastrus orbiculatus 总被引:1,自引:0,他引:1
Three new beta-dihydroagarofuran sesquiterpene esters, 6 alpha-acetoxy-9 beta-benzoyloxy-1 beta-cinnamoyloxy-8 beta-butanoyloxy-beta-dihydroagarofuran (1), 6 alpha-acetoxy-9 beta-benzoyloxy-1 beta-cinnamoyloxy-8 beta-(2-methylbutanoyloxy)-beta-dihydroagarofuran (2), and 6 alpha-acetoxy-1 beta,8 beta-dibenzoyloxy-9 beta-hydroxy-beta-dihydroagarofuran (6), together with three known compounds (3-5) were isolated from the fruits of Celastrus orbiculatus THUNB. Their structures were elucidated on the basis of spectroscopic methods. Compound 4 showed moderate activity in inhibiting LPS-induced nitric oxide production in murine macrophage RAW264.7 cells with an IC(50) value of 43.7 microM. 相似文献
97.
密胺树脂/硼酸锌双层包覆微胶囊化红磷的制备及其在阻燃聚烯烃中的应用 总被引:3,自引:0,他引:3
描述了采用密胺树脂和硼酸锌连续双层包覆微胶囊化红磷(MRP)的最新制备方法。采用红外光谱、电子能谱和透射电镜等分析手段对其进行了表征,并证实红磷已被完全包覆。实验数据表明:经包覆的MRP的热稳定性获得了明显改善,吸水率和磷化氢的发生量均大大减少。MRP作为阻燃助剂应用于聚烯烃阻燃材料表现出了良好的阻燃效果。实时红外和热失重测量以及扫描电镜观察表明:其阻燃机制是红磷受热时与树脂反应促进了含磷膨胀炭层的形成,从而提高了材料的热稳定性,碳层起到了隔氧、隔热作用,而且主要在凝聚相中发挥其阻燃作用。 相似文献
98.
Xiao Ying Xu Feng Cheng Jian Hua Shen Xiao Min Luo Li Li Chen Li Duo Yue Yi Du Fei Ye Shan Hao Jiang Da Yuan Zhu Hua Liang Jiang Kai Xian Chen 《International journal of quantum chemistry》2003,93(6):405-410
Docking simulation of 18 agonists with the ligand binding pocket (LBP) of PPARγ has been performed. The binding conformations and binding affinities of these agonists were obtained by use of the flexible docking protocol FlexX. Test compound calculations indicated that FlexX can reproduce the binding conformation of the crystal structure (root mean square deviation = 1.43 Å); moreover, the predicted binding affinities correlate well with the activities of these agonists. The interaction model and pharmacophore of PPARγ agonists were derived and the difference in biologic activities of these agonists can be well explained. The PPARγ agonists must have both polar head and the hydrophobic tail, which form hydrogen bonds and hydrophobic contacts with hydrophilic and hydrophobic regions of the LBP of PPARγ, respectively. In addition, a suitable linker is also necessary. © 2003 Wiley Periodicals, Inc. Int J Quantum Chem 93: 405–410, 2003 相似文献
99.
100.
Chitosan samples were irradiated by 60Co γ-rays in the presence of hydrogen peroxide with radiation dose from 10 kGy to 100 kGy. The degradation was monitored by gel permeation chromatography (GPC), revealing the existence of a synergetic effect on the degradation. Structures of the degraded products were characterized with Fourier-transform infrared spectra (FT-IR), ultraviolet-visible spectral (UV-vis) analysis, and X-ray diffraction (XRD). Results showed that the crystallinity of chitosan decreases with degradation, and the crystalline state of water-soluble chitosan is entirely different from that of water-insoluble chitosan. An elemental analysis method was employed to investigate changes in the element content of chitosan after degradation. Mechanism of chitosan radiation degradation with and without hydrogen peroxide was also discussed. 相似文献