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1.
Three N-heteroleptic Pt(II) complexes, [Pt(C^C)(O^O)] [O^O = acetylacetonate, C^C = 1-phenyl-1,2,4-triazol-5-ylidene (1), C^C = 4-phenyl-1,2,4-triazol-5-ylidene (2), C^C = 2-phenylpyrazine (3)] have been investigated with density functional theory (DFT) and time-dependent density functional theory (TDDFT). The radiative decay rate constants of complexes 1–3 have been discussed with the oscillator strength (fn), the strength of spin–orbit coupling (SOC) interaction between the lowest energy triplet excited state (T1) and singlet excited states (Sn), and the energy gaps between E(T1) and E(Sn). To illustrate the nonradiative decay processes, the transition states between triplet metal-centered (3MC) and T1 states have been optimized and were verified with the calculations of vibrational frequencies and intrinsic reaction coordinate (IRC). In addition, the minimum energy crossing points (MECPs) between 3MC and ground states (S0) were optimized. At last, the potential energy curves relevant to the nonradiative decay pathways are simulated. The results show that complex 3 has the biggest photoluminescence quantum yield because the complex 3 has the biggest radiative decay rate constant and the smallest nonradiative decay rate constant in complexes 1–3. 相似文献
2.
Siqi Yu Qin Wang Jianwei Wang Yong Xiang Xiaobin Niu Tingshuai Li 《International Journal of Hydrogen Energy》2021,46(27):14331-14337
Artificial nitrogen fixation is emerging as a promising approach for synthesis of ammonia at mild conditions. Inspired by biological nitrogen fixation based on bacteria containing iron, zinc doped Fe2O3 nanoparticles are proposed as an efficient and earth abundant electrocatalyst for converting N2 to NH3. In neutral media, it achieves a maximum Faradaic efficiency (FE) of 10.4% and a large NH3 yield rate of 15.1 μg h?1 mg?1cat. at ?0.5 V vs. reversible hydrogen electrode. This catalyst also exhibits excellent selectivity and stability. Theoretical calculations suggest the reaction follows the associative enzymatic mechanism and it has a barrier of as low as 0.68 eV. 相似文献
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某些微分方程和相应的积分方程之间的关系被讨论;这些微分方程通过边境小波变换可被转换成相应的积分方程,它们不仅在弱收敛意义下而且在范围数收敛意义下是等价的;关于这些微分方程的讨论就与相应的积分方程的讨论联系起来。 相似文献
6.
通过对影响气化炉火层各因素的分析,理论与实际相结合,推导出现见性控制气化炉火层的经验式,应用于生产实际中,起到了指导生产的作用。 相似文献
7.
《宏观经济学》课程教学体系梳理 总被引:1,自引:0,他引:1
宏观经济学从资源如何充分利用这一独特的研究视角出发,以国民收入的决定为核心,以从二部门到部门到四部门为横线,从简单模型到扩展模型到总供求模型为纵线,从理论到政策为立线,构造了一个立体的理论框架体系。对宏观经济学的理论脉络进行梳理,能帮助学生提纲挈领地把握宏观经济学的理论体系。 相似文献
8.
柔性桩沉降可靠性的简化分析公式 总被引:1,自引:1,他引:0
本文提出了结合分层的剪切位移法、摄动法和随机场理论来计算柔性桩沉降可靠度的简化方法,并用随机有限元和蒙特卡洛模拟法对此简化模型的精度进行了对比分析,分析结果表明该方法计算简便,精度较高。通过算例发现,在土的变形模量为小变异的情况下,其概率模型对桩的沉降可靠度影响不明显,因此其概率模型可近似采用正态分布;在土的变形模量为大变异的情况下,其概率模型对桩的沉降可靠度影响非常明显,在选择概率模型时要慎重。对于土的变形模量服从对数正态分布的情况,采用将其当量正态化后的中心点法即使在参数大变异的情况下也可以获得理想的计算精度。 相似文献
9.
从原料与生产工艺过程分析了瓷质势光砖批量色差产生的原因,并提出了相应对策,为生产质量佳化提供一定的参考。 相似文献
10.
C Brito L Niklitschek L H Molina I Molina 《International Journal of Dairy Technology》2002,55(1):32-39
This study was performed to obtain an adequate tool for predicting the yield of Chilean Gouda cheese. The theoretical yields were calculated by applying equations derived from technical references to industrial cheese production and were compared with their own actual yields, thus selecting those equations showing the best correlation with the actual yield.
The manufacturing and ripening of the cheese were controlled through the chemical composition of milk, whey and cheese, and the weight of the product before and after ripening was recorded.
The actual and theoretical yield values derived from each formula were compared using the mean yield graphs. Furthermore, the global concordance coefficient ( W ) of Kendall and Smith was also applied, showing the lack of significant discrepancy between actual and theoretical yield values [ P > 0.01 ( W = 27; W ≥ 18.48)] for either 3- or 30-day cheeses. Out of the 11 formulae used to measure the yield of cheese, six showing a good correlation between the yields were selected through the comparison of error sums and Pearson correlation analysis. However, two formulae showed the best yield results for practical use. 相似文献
The manufacturing and ripening of the cheese were controlled through the chemical composition of milk, whey and cheese, and the weight of the product before and after ripening was recorded.
The actual and theoretical yield values derived from each formula were compared using the mean yield graphs. Furthermore, the global concordance coefficient ( W ) of Kendall and Smith was also applied, showing the lack of significant discrepancy between actual and theoretical yield values [ P > 0.01 ( W = 27; W ≥ 18.48)] for either 3- or 30-day cheeses. Out of the 11 formulae used to measure the yield of cheese, six showing a good correlation between the yields were selected through the comparison of error sums and Pearson correlation analysis. However, two formulae showed the best yield results for practical use. 相似文献