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2.
Sulfur hexafluoride (SF6) is considered as a potent greenhouse gas, whose effective degradation is challenging. Here we report a computational study on the nucleophilic activation of sulfur hexafluoride by N-heterocyclic carbenes and N-heterocyclic olefins. The result shows that the activation of SF6 is both thermodynamically and kinetically favorable at mild condition using NHOs with fluoro-substituted azolium and sulfur pentafluoride anion being formed. The Gibbs free energy barrier during the activation of SF6 has a linear relationship with the energy of HOMO of substrates, which could be a guideline for applying those compounds that feature higher energy in HOMO to activate SF6 in high efficiency. 相似文献
3.
Verena Bögelein Frank Duzaar Leah Schätzler Christoph Scheven 《Journal of Differential Equations》2019,266(11):7709-7748
We establish that solutions to the Cauchy–Dirichlet problem for functionals of linear growth can be obtained as limits of solutions to flows with p-growth in the limit . The result can be interpreted on the one hand as a stability result. On the other hand it provides an existence result for general flows with linear growth. 相似文献
4.
针对Ni单原子催化剂表面的CO2电还原反应(CO2RR), 提出了以Ni为活性位点的“单中心”机理以及同时借助Ni位点还原和碳氮锚定位水解的“双功能”机理. 依据稳态极化的实验结果, 开展了CO2RR的动力学解析与模型参数的敏感性分析; 借助暂态模型方程, 分别获取可表达CO2RR线性与非线性频响特征的电化学阻抗谱(EIS)与总谐波失真(THD)谱. 研究结果表明, CO2的溶解分压对CO2RR活性影响最显著. 若CO2RR遵循“单中心”机理, Ni位点COOHads的形成为速率控制步骤; 但若为“双功能”机理, 碳氮锚定位的水解与Ni位点的CO2,ads还原同为速率控制步骤. EIS理论上可用于区分CO2RR的“单中心”机理与“双功能”机理; 与之相比, THD谱在CO2RR的机理识别中并无优势. 相似文献
5.
Lamb波因其传播距离远、衰减小常被用于板状结构的无损检测中,在基于Lamb波损伤检测的诸多成像技术中,全聚焦方法(Total Focus Method,TFM)方法因其成像分辨率高、信噪比高而受青睐。然而Lamb波的频散效应导致时域延时量不能被准确计算,进而影响传统TFM方法对损伤定位及成像的精度;此外,既有的TFM方法仅以回波幅值作为成像指标,忽略了Lamb波与损伤的相互作用,故而不能通过损伤表面的物理参数增强成像质量。针对这两个问题,本文首先在时域TFM基础上发展了频域TFM,在计算中纳入频散关系以规避频散的影响;其次以包含明确的损伤特征参数--反射率为成像指标,结合频域TFM方法建立损伤逆散射模型,以实现对损伤的准确成像。仿真和实验结果表明:频域逆散射TFM成像方法能够实现对铝板结构中的损伤检测,在工程实践中具有应用价值。 相似文献
6.
Variously substituted 2-phenyl-1,3-dioxolanes and 2-(2-bromophenyl)-1,3-dioxolanes, prepared from the corresponding benzaldehydes, were lithiated ortho to the acetal group. Reaction of the lithio derivatives with sulfur dioxide led to the lithium sulfinate salts, which gave, upon oxidative chlorination with sulfuryl chloride, the corresponding benzenesulfonyl chlorides. Then, depending on the aromatic substitution pattern of the molecule, several protocols were elaborated for the functional group transformations leading to the target compounds. Ring closure was performed with hydrazine hydrate or acetylhydrazine, in the latter case with one-pot removal of the acetyl group. The 4-unsubstituted 2H-1,2,3-benzothiadiazine 1,1-dioxides thus obtained are potential drug candidates based on their structural similarity to biologically active phthalazinones. 相似文献
7.
(+)-Boronolide and (+)-deacetylboronolide were synthesized using Pd-catalyzed CO insertion and lactonization as the key step. As to the 13C NMR data of (+)-deacetylboronolide, the assignment at C-6 position should be revised. 相似文献
8.
We study global dynamics of a mass conserved reaction–diffusion system. First, we show the global-in-time existence of the solution with compact orbit. Then the dynamical stability of local minima associated with a variational function is proven. 相似文献
9.
A set of vertices of a graph is locating if every two distinct vertices outside have distinct neighbors in ; that is, for distinct vertices and outside , , where denotes the open neighborhood of . If is also a dominating set (total dominating set), it is called a locating-dominating set (respectively, locating-total dominating set) of . A graph is twin-free if every two distinct vertices of have distinct open and closed neighborhoods. It is conjectured (Garijo et al., 2014 [15]) and (Foucaud and Henning, 2016 [12]) respectively, that any twin-free graph without isolated vertices has a locating-dominating set of size at most one-half its order and a locating-total dominating set of size at most two-thirds its order. In this paper, we prove these two conjectures for the class of line graphs. Both bounds are tight for this class, in the sense that there are infinitely many connected line graphs for which equality holds in the bounds. 相似文献
10.
Adsorption of SO2 and O3 molecules on pristine boron nitride (B12N12) and Ni-decorated B12N12 nano-cages has been systemically investigated through density functional theory (DFT) methods. Adsorption energies (thermodynamics), bond distances, charge analysis, dipole moments, orbital analysis and density of states are calculated by van der Waals DFT method (MPW1PW91) functional. The adsorption energies of O3 and SO2 on pristine B12N12 are about −143.8 and −14.0 kJ mol−1, respectively. The interaction energies of O3 and SO2 with pristine B12N12 are indicative of chemisorption and physisorption, respectively. Ni-decorated B12N12 (Ni@BN) enhances adsorption of both O3 and SO2 species. The interaction energies for adsorption of SO2 are about −166 and −277 kJ mol−1 whereas the corresponding energies for O3 are −362 and −396 kJ mol−1 for configuration A and B, respectively. These observations show that functionalized B12N12 are highly sensitive toward SO2 and O3 molecules. 相似文献