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61.
Abdulnasir A. Majeed Mostafa M.H. Khalil Ahmed Fetoh Ayman A. Abdel Aziz G.M. Abu El‐Reash 《应用有机金属化学》2021,35(1)
In this work, (Z)‐N‐benzoyl‐N′‐(1H‐1,2,4‐triazol‐3‐yl)carbamimidothioic acid and its Mn(II), Co(II), Cu(II) and Cd(II) complexes were introduced for the first time. This carbonyl thiourea ligand was prepared by the reaction of 1H‐1,2,4‐triazol‐3‐amine with benzoyl isothiocyanate. The structural elucidation of these compounds was performed using elemental analysis and spectral and magnetic measurements. Octahedral structures of all complexes, except Cd(II) complex with a tetrahedral geometry, were confirmed by applying DFT structural optimization. The thermal decomposition behaviour of metal complexes of carbonyl thiourea ligand is discussed. The calculation of kinetic parameters for prepared complexes (Ea, A, ΔH*, ΔS* and ΔG*) of all thermal degradation stages has been evaluated using two comparable approaches. Antimicrobial and ABTS‐antioxidant studies indicated potent activity of Cd(II) complex compared with the other investigated compounds. The cytotoxic activity of the prepared compounds was investigated in vitro. The results indicated potent activity of Mn(II) complex against both HePG2 (liver carcinoma) and MCF‐7 (breast carcinoma) cancer cells. 相似文献
62.
超级电容器具有更大的功率密度、优秀的循环稳定性、极快的充放电速度、超长的循环寿命以及环境友好等突出特点,其性能与构件关系密切,其中最根本的就是组成它的电极材料。本研究主要采用传统的水热法制备出钴酸镍(NiCo2O4)电极材料,进而通过离子交换(二次水热)制得镍钴硫(NiCo2S4),最后利用化学浴沉积(CBD)法使其与钴酸镍复合,得到最终所需的三维网络结构NiCo2S4@NiCo2O4复合电极。经过表面形貌表征、循环伏安测试、恒电流充放电测试以及比电容计算分析等可以证明:三维网络结构NiCo2S4@NiCo2O4复合电极的比电容及循环稳定性等远远优于复合前单一的纯NiCo2O4电极材料,具有极大应用前景。 相似文献
63.
本文研究了基于拟相对内部的非凸集值优化问题弱有效元的最优性条件.首先,讨论了弱有效元与线性子空间之间的关系,利用涉及拟相对内部的凸集分离定理,获得了弱有效元的最优性条件.其次,给出了基于拟相对内部弱有效元的Lagrange乘子定理. 相似文献
64.
针对水化硅酸钙纳米压痕模型忽视了压头与基底之间相互作用的问题,由尺寸差异引起的金刚石压头难以计算的问题,以及Wittmann模型无法得到实际接触面积的问题,提出了新的模型与计算方法.结合分子动力学方法,采用金刚石压头-Wittmann模型基底的组合方式构建无定形态水化硅酸钙纳米压痕试验模型.在建模阶段,考虑到压头模型与基底模型粒子间尺寸差异,提出了等比例替换模型,通过公式推导并就不同尺寸模拟结果验证了等比例替换模型的可行性.在计算阶段,提出了局部前处理的弛豫方法进行模拟.确定最大荷载位置处的接触面积为546 nm2,进而求出水化硅酸钙模型硬度H为0.84 GPa、折合模量Er为30.52 GPa.并通过纳米压痕试验,验证了模拟结果的准确性,证明了模型的科学性,对今后水化硅酸钙(C-S-H)纳米层面的模拟具有重要借鉴意义. 相似文献
65.
One of the major capacity boosters for 5G networks is the deployment of ultra-dense heterogeneous networks (UDHNs). However, this deployment results in a tremendous increase in the energy consumption of the network due to the large number of base stations (BSs) involved. In addition to enhanced capacity, 5G networks must also be energy efficient for it to be economically viable and environmentally friendly. Dynamic cell switching is a very common way of reducing the total energy consumption of the network, but most of the proposed methods are computationally demanding, which makes them unsuitable for application in ultra-dense network deployment with massive number of BSs. To tackle this problem, we propose a lightweight cell switching scheme also known as Threshold-based Hybrid cEll swItching Scheme (THESIS) for energy optimization in UDHNs. The developed approach combines the benefits of clustering and exhaustive search (ES) algorithm to produce a solution whose optimality is close to that of the ES (which is guaranteed to be optimal), but is computationally more efficient than ES and as such can be applied for cell switching in real networks even when their dimension is large. The performance evaluation shows that THESIS significantly reduces the energy consumption of the UDHN and can reduce the complexity of finding a near-optimal solution from exponential to polynomial complexity. 相似文献
66.
由于在染料敏化太阳能电池(dye-sensitized solar cell, DSSC)中存在染料弛豫、半导体薄膜中电子与氧化态染料分子发生反应和电子在电解质中与氧化态离子复合等不利反应,利用一个更完善的DSSC载流子传输模型对电池的光电性能进行模拟就显得非常重要。为此,本文基于由多重俘获理论建立的DSSC中的包括电子、染料阳离子、碘化物和三碘化物在内的载流子传输模型,数值模拟得到了不同TiO2薄膜厚度、不同入射光强度与不同染料分子吸收系数下DSSC的J-V曲线。结果表明,随着TiO2薄膜厚度的增加,太阳能电池的短路电流密度增大,开路电压减小,光电转换效率先增大后减小。当DSSC的TiO2薄膜厚度为20 μm时,光电转换效率达到最大值7.41%,同时光电转换效率随入射光强度与染料分子吸收系数的增大均有一定程度提高,其中在吸收系数为4 500 cm-1时,光电转换效率为6.73%。以上结果可以为改进DSSC的光电性能提供理论指导。 相似文献
67.
《Journal of computational science》2014,5(4):568-575
Mechanisms for the decomposition reaction of ethylamine, CH3CH2NH2, were investigated using ab initio, DFT, and RRKM calculations. Optimized geometries of reactants, transition states, intermediates, and products were determined at HF, MP2, and B3LYP levels of theory using the 6-31G(d) and 6-31+G(d) basis sets. Single point energies were also determined at G3MP2B3 and G3B3 levels of theory. Thermodynamic properties, activation energies, enthalpies and Gibbs energies of activation were calculated for each reaction pathway investigated. Intrinsic reaction coordinate (IRC) analysis was performed to characterize the transition states on the potential energy surface. The conformational change and planarity of the ethylamine moiety along with the twist angle of the amino group about the CN axis are examined. Four pathways for the decomposition reaction of ethylamine were studied. All pathways involve a 1,2-elimination reaction and 1,3-proton shift to produce ethene, ethanimine, ethenamine, and methanimine. All pathways are single-step mechanisms. Elimination of the NH3 dominates the decomposition behavior up to 1200 K whereas after this temperature, secession of the C–N gradually holds more importance. While pathways signifying departures of NH3 and NH2 exhibit pressure-dependent behavior, branching ratios for these two channels are generally not influenced by variation in pressure higher than the atmospheric pressure. 相似文献
68.
膜的动电特性研究中,往往采用流动电位方法。该方法中,Ag-Ag Cl测试电极的质量是影响测试准确性的关键要素。本文采用正交试验设计和方差分析,着重考察电解法制备Ag-Ag Cl电极过程中,电流强度(I)、氯化时间(t)、电解质溶液浓度(CHCl)、电极来源(n)、烘烤温度(T)、活化电极溶液浓度(CKCl)等因素对Ag-Ag Cl电极稳定性的影响。得到Ag-Ag Cl电极的最优制备参数为:电流密度3.0m A/cm2,氯化时间50min,盐酸浓度0.1mol·L-1,烘烤温度120℃,活化电极溶液(KCl)浓度0.001mol·L-1;最显著影响因素为电极来源,显著影响因素为氯化时间和烘烤温度。对最优条件组合下制备的AgAg Cl电极,进行了稳定性实验,结果表明:制备的电极具有较好的稳定性,24h内电极电位漂移量小于0.10mv,7天内电极电位漂移量小于0.2mv;在聚偏氟乙烯中空纤维超滤膜流动电位测试中,流动电位与流动压差具有良好的线性和可重复性,回归曲线R20.99,变化规律符合Helmholtz-Smoluehowski公式,可以较好满足膜的流动电位测试要求。 相似文献
69.
70.
《Comptes Rendus Chimie》2015,18(10):1152-1160
In this study, the optimization and implementation of a homogeneous photo-Fenton process for the decolorization and mineralization of a wastewater containing highly concentrated yellow 5 (E102) dye, resulting from an industry placed in the suburbs of Medellin (Colombia), is presented. Response surface methodology was applied as a tool for the optimization of operational conditions such as initial dyestuff concentration, H2O2 concentration, and UV-radiation power (number of lamps). The decolorization, degradation and mineralization efficiencies were used as response variables. The following conditions were found to be optimal for decolorization and mineralization of yellow 5: UV radiation of 365 nm (4 W, one lamp), dye concentration of 200 mg/L, Fe2+ concentration of 1.0 mM, H2O2 concentration of 1.75 mL/L, treatment time of 180 min, Fe2+ concentration of 1 mM and pH = 3. Under these conditions (180 min), the photo-Fenton process allowed us to reach ca. 100% of color dye degradation, 99% of COD degradation, and 85% of mineralization (TOC). The scavenging effect of the Cl– anion on the photodegradation process was also confirmed. 相似文献