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91.
Let G be a graph with vertex set V(G) and edge set E(G). A labeling f : V(G) →Z2 induces an edge labeling f*: E(G) → Z2 defined by f*(xy) = f(x) + f(y), for each edge xy ∈ E(G). For i ∈ Z2, let vf(i) = |{v ∈ V(G) : f(v) = i}| and ef(i) = |{e ∈ E(G) : f*(e) =i}|. A labeling f of a graph G is said to be friendly if |vf(0)- vf(1)| ≤ 1. The friendly index set of the graph G, denoted FI(G), is defined as {|ef(0)- ef(1)|: the vertex labeling f is friendly}. This is a generalization of graph cordiality. We investigate the friendly index sets of cyclic silicates CS(n, m). 相似文献
92.
采用有机溶剂热法在FTO衬底上制备{001}面暴露的单晶锐钛矿相TiO2纳米片阵列,通过FESEM和XRD研究样品的形貌和晶体结构. 与水热法制备的纳米片阵列相比,有机溶剂热法制备的样品取向性更好. 采用光沉积方法在纳米片阵列上沉积Pt,所得到的Pt纳米颗粒粒径更为均匀,并且更容易沉积在{001}面上. 所负载的Pt 纳米颗粒增强了TiO2纳米片的光吸收性能,同时大大减弱了光致发光强度. 在光催化性能测试中,具有最优负载量的样品催化性能提高了一倍. 与传统的Pt负载相比,{001}面的最优负载量显得相当小,这可能源于高活性{001}面的原子结构. 相似文献
93.
Hui‐Ru Chen Wen‐Wen Zhang 《Acta Crystallographica. Section C, Structural Chemistry》2014,70(11):1079-1082
The title CdII coordination framework, [Cd(C15H8O5)(H2O)]n or [Cd(bpdc)(H2O)]n [H2bpdc is 2‐(4‐carboxybenzoyl)benzoic acid], has been prepared and characterized using IR spectroscopy, elemental analysis, thermal analysis and single‐crystal X‐ray diffraction. Each CdII centre is six‐coordinated by two O atoms from one 2‐(4‐carboxylatobenzoyl)benzoate (bpdc2−) ligand in chelating mode, three O‐donor atoms from three other bpdc2− anions and one O atom from a coordinated water molecule in an octahedral coordination environment. Two crystallographically equivalent CdII cations are bridged by one O atom of the 2‐carboxylate group of one bpdc2− ligand and by both O atoms of the 4‐carboxylate group of a second bpdc2− ligand to form a binuclear [(Cd)2(O)(OCO)] secondary building unit. Adjacent secondary building units are interlinked to form a one‐dimensional [Cd(OCO)2]n chain. The bpdc2− ligands link these rod‐shaped chains to give rise to a complex two‐dimensional [Cd(bpdc)]n framework with a 4,4‐connected binodal net topology of point symbol {43.62.8}. The compound exhibits a strong fluorescence emission and typical ferroelectric behaviour in the solid state at room temperature. 相似文献
94.
Delocalized \begin{document}$\pi_3^6$\end{document} Bond in OX\begin{document}$_2$\end{document} (X=Halogen) Molecules 下载免费PDF全文
Yi-han Tang Pu Yang Meng-yuan Chen Yu-ru Wang Jia-xin Wang Jia-wei Xu 《化学物理学报(中文版)》2022,35(3):542-550
OX\begin{document}$_2$\end{document} (X=halogen) molecules was studied theoretically. Calculation results show that delocalized \begin{document}$\pi_3^6$\end{document} bonds exist in their electronic structures and O atoms adopt the sp\begin{document}$^2$\end{document} type of hybridization, which violates the prediction of the valence shell electron pair repulsion theory of sp\begin{document}$^3$\end{document} type. Delocalization stabilization energy is proposed to measure the contribution of delocalized \begin{document}$\pi_3^6$\end{document} bond to energy decrease and proves to bring extra-stability to the molecule. These phenomena can be summarized as a kind of coordinating effect. 相似文献
95.
Enhanced Crystal Quality of Perovskite via Protonated Graphitic Carbon Nitride Added in Carbon-Based Perovskite Solar Cells 下载免费PDF全文
Mingxing Guo Wenchao Liu Junyan Huang Jiaqi Liu Shuhui Yin Jing Leng 《化学物理学报(中文版)》2022,35(2):390-398
The quality of perovskite layers has a great impact on the performance of perovskite solar cells (PSCs). However, defects and related trap sites are generated inevitably in the solution-processed polycrystalline perovskite films. It is meaningful to reduce and passivate the defect states by incorporating additive into the perovskite layer to improve perovskite crystallization. Here an environmental friendly 2D nanomaterial protonated graphitic carbon nitride (p-g-C\begin{document}$_3$\end{document} N\begin{document}$_4$\end{document} ) was successfully synthesized and doped into perovskite layer of carbon-based PSCs. The addition of p-g-C\begin{document}$_3$\end{document} N\begin{document}$_4$\end{document} into perovskite precursor solution not only adjusts nucleation and growth rate of methylammonium lead tri-iodide (MAPbI\begin{document}$_3$\end{document} ) crystal for obtaining flat perovskite surface with larger grain size, but also reduces intrinsic defects of perovskite layer. It is found that the p-g-C\begin{document}$_3$\end{document} N\begin{document}$_4$\end{document} locates at the perovskite core, and the active groups -NH\begin{document}$_2$\end{document} /NH\begin{document}$_3$\end{document} and NH have a hydrogen bond strengthening, which effectively passivates electron traps and enhances the crystal quality of perovskite. As a result, a higher power conversion efficiency of 6.61% is achieved, compared with that doped with g-C\begin{document}$_3$\end{document} N\begin{document}$_4$\end{document} (5.93%) and undoped one (4.48%). This work demonstrates a simple method to modify the perovskite film by doping new modified additives and develops a low-cost preparation for carbon-based PSCs. 相似文献
96.
Ab initio calculations on the spectroscopic constants, vibrational levels and classical turning points for the 21∏u state of dimer 7Li2 下载免费PDF全文
The accurate dissociation energy and harmonic frequency for the highly excited 2^1Пu state of dimer ^7Li2 have been calculated using a symmetry-adapted-cluster configuration-interaction method in complete active space. The calculated results are in excellent agreement with experimental measurements. The potential energy curves at numerous basis sets for this state are obtained over a wide internuclear separation range from about 2.4a0 to 37.0a0. And the conclusion is gained that the basis set 6-311++G(d,p) is a most suitable one. The calculated spectroscopic constants De, Re, ωe, ωeχe, ae and Be at 6-311++G(d,p) are 0.9670 eV, 0.3125 nm, 238.6 cm^-1, 1.3705 cm^-1, 0.0039 cm^-1 and 0.4921 cm^-1, respectively. The vibrational levels are calculated by solving the radial SchrSdinger equation of nuclear motion. A total of 53 vibrational levels are found and reported for the first time. The classical turning points have been computed. Comparing with the measurements, in which only the first nine vibrational levels have been obtained so far, the present calculations are very encouraging. A careful comparison of the present results of the parameters De and We with those obtained from previous theories clearly shows that the present calculations are much closer to the measurements than previous theoretical results, thus representing an improvement on the accuracy of the ab initio calculations of the potentials for this state. 相似文献
97.
《Current Applied Physics》2015,15(7):805-810
The acoustic and thermal properties of the liquid–glass transitions of propylene glycol and its oligomers, poly (propylene glycol)s, were studied by temperature modulated DSC and Brillouin scattering. The fragility indices were determined from Angell plots using the observed modulation frequency dependence of the complex heat capacity. The variation in the glass transition temperatures is discussed on the basis of the free volume theory. The relaxation time of the structural relaxation obeys the Vogel–Fulcher law, and its high frequency end is in good agreement with the result of the dielectric measurement in the literature. The correlation between the observed thermal expansion coefficients and the glass transition temperature is discussed based on the free volume theory. The sound velocity and attenuation were accurately determined as a function of the temperature by Brillouin scattering by combination with the refractive index measurement. The relaxation dynamics were discussed by considering the relaxation from segmental motions. All of these physical properties were discussed based on the third-order anharmonicity and the Grüneisen parameter. 相似文献
98.
Saskia Menzel Konstantinos D. Demadis Christoph Janiak 《Phosphorus, sulfur, and silicon and the related elements》2020,195(10):830-835
AbstractThe fully deprotonated anion of 1,3,5-benzene-triphosphonic acid 1,3,5-C6H3[PO32?]3 gives rise to deceptively simple 1H and 31P NMR spectra due to a corresponding [AX]3 spin system. The 13C{1H} NMR spectrum reveals two 13C isotopomers which are identified via AXX′2 systems. Results from analysis and iteration are described. 相似文献
99.
Fabrication of Melamine/Tb3+-Intercalated Polydiacetylene Nanosheets and Their Thermochromic Reversibility 下载免费PDF全文
Polydiacetylene (PDA) is one kind of the conjugated polymer with layered structure, which can serve as a host to accommodate the guest components through intercalation. In these intercalated PDAs, some of them were reported to have a nearly perfect organized structure and perform completely reversible thermochromism. Till now, these reported intercalated PDAs were made by only introducing a single component for intercalation. Here, we chose 10, 12-pentacosadiynoic acid (PCDA) as the monomer, of which the carboxyl-terminal groups can interact with either Tb\begin{document}$ ^{3+} $\end{document} ions or melamines (MAs). When the feeding molar ratio of PCDA, MA, and Tb\begin{document}$ ^{3+} $\end{document} ion was 3:267:1, only Tb\begin{document}$ ^{3+} $\end{document} ions were intercalated though excess MAs existed. Such Tb\begin{document}$ ^{3+} $\end{document} -intercalated poly-PCDA exhibited completely reversible thermochromism, where almost all the carboxyl groups interacted with Tb\begin{document}$ ^{3+} $\end{document} ions to form the nearly perfect structure. When the feeding molar ratio of PCDA, MA, and Tb\begin{document}$ ^{3+} $\end{document} ion was 3:267:0.6, both Tb\begin{document}$ ^{3+} $\end{document} ions and MAs were intercalated. There existed some defects in the imperfect MA-intercalated domains and at the domain boundaries. The MA/Tb\begin{document}$ ^{3+} $\end{document} -intercalated poly-PCDA exhibits partially reversible thermochromism, where the backbones near the defects are hard to return the initial conformation, while the rest, those at nearly perfect organized domains, are still able to restore the initial conformation. 相似文献
100.
《Physics and Chemistry of Liquids》2012,50(4):239-247
Abstract The electrical conductance of KC1 in glycerol solutions has been measured at concentrations between 1.5 mol m?3 and 353 mol m?3 at 22°C. The results are compared with the Fuoss paired ion model and fits to the data are obtained assuming a Gurney co-sphere having a radius in the approximate range 6 ± 10?10 m to 9 ± 10?10 m. The model leads to an estimate of ionic association which is less than that given by the theory of Bjerrum. 相似文献