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991.
992.
993.
Xue-Ping Zhang Wen-Yao Zhang Dan Wang Hai Zhang Shi-Hua Sang 《Russian Journal of Inorganic Chemistry》2017,62(7):995-1002
In this work, the solubilities of the salt minerals and the densities of solution in two ternary systems sodium chloride–zinc chloride–water and magnesium chloride–zinc chloride–water were measured at 373 K using an isothermal solution saturation method. Based on the determined equilibrium solubility data and the corresponding equilibrium solid phase, the phase diagrams and density diagrams of the two systems were plotted. The results show that the two ternary systems are complex and the eutectic points, the univariant solubility curves and the solid crystalline phase regions are shown and discussed. The phase diagram of the ternary system NaCl?ZnCl2?H2O at 373 K is constituted of two eutectic points, three univariant solubility curves and three solid crystalline phase regions corresponding to NaCl, ZnCl2 and 2NaCl · ZnCl2. And the phase diagram of the ternary system MgCl2?ZnCl2?H2O at 373 K includes two eutectic points, three univariant solubility curves and three solid crystalline phase regions corresponding to MgCl2 · 6H2O, MgCl2 · ZnCl2 · 5H2O and ZnCl2. The experimental results were simply discussed. 相似文献
994.
Zhiwei Li Shuhui Lai Wei Gao Liuping Chen 《Russian Journal of Physical Chemistry A, Focus on Chemistry》2017,91(7):1260-1269
The transfer properties and microscopic structures of methanol, ethanol, 1-propanol, 2-propanol, and 1-pentanol in the temperature range from 290 to 450 K and pressure range from 0.1 to 200 MPa were studied by molecular dynamics (MD) simulation through the calculation of the self-diffusion coefficients, velocity autocorrelation functions (VACF), and radial distribution function (RDF). The calculated self-diffusion coefficients conform to the experimental values on the whole, and the temperature has greater influence, which weaken with the increase of the carbon chain, on self-diffusion coefficient than pressure. The factors affecting self-diffusion coefficients were also analyzed from micro perspective by calculation of VACF and RDF, which is helpful to understand the relationship between microscopic structures of fluid and its transfer properties. This work not only provides a reliable simulation method for transfer properties of alkanols, but also provides the prediction data for design and development of chemical processes. 相似文献
995.
Shengqiang Wang Hongtao Lu Jingya Li Dapeng Zou Yusheng Wu Yangjie Wu 《Tetrahedron letters》2017,58(12):1107-1111
An efficient and general protocol for the decarboxylative cross-coupling of pyridazine-3-carboxylic acids with aryl-bromides has been described. This method provides a new avenue for the synthesis of 3-arylpyridazines via decarboxylative cross-coupling strategy by employing the dual-catalyst system of Pd(PPh3)4/Cu2O in the presence of Li2CO3 at 160 °C in DMA. 相似文献
996.
Xuan Ma Xu-Hua Nong Zhe Ren Jie Wang Xiao Liang Lu Wang Shu-Hua Qi 《Tetrahedron letters》2017,58(12):1151-1155
A new cyclic pentapeptide and three new linear peptides, namely, aspergillipeptides D–G (1–4), were isolated from a culture broth of marine gorgonian-derived fungus Aspergillus sp. SCSIO 41501. Their structures were elucidated by spectroscopic analysis, and their absolute configurations were confirmed by Marfey’s method. Compounds 1 and 2 showed evident antiviral activity against herpes simplex virus type 1 (HSV-1) with IC50 values of 9.5 and 19.8 µM under their non-cytotoxic concentrations against a Vero cell line, respectively, and 1 also had antiviral activity against acyclovir-resistant clinical isolates of HSV-1. 相似文献
997.
Xingxing Gou Xiaohua Pu Zongxiao Li 《Russian Journal of Physical Chemistry A, Focus on Chemistry》2017,91(11):2110-2116
In this paper, we selected quercetin and aromatic amino acids (tryptophan, tyrosine, phenylalanine) as the research objects to investigate the change rules in the reaction process. The thermodynamic functions (Ka, ΔG, and ΔS) of the interactions between quercetin and aromatic amino acids (tryptophan, tyrosine, phenylalanine) were measured by isothermal titration calorimetry. The values of binding constant (Ka) reached maximum at 25°C; the entropies and Gibbs free energies were both negative at different temperatures. The kinetic parameters of quercetin and amino acids in the interaction process was determined by microcalorimetry. The results inferred that the driving force of the reaction was hydrogen bond or van der Waals force. 相似文献
998.
Hua Chen Yingjun Li Yuanlin Zhou Shanqiang Wang Jian Zheng Jiacai He 《Russian Journal of Physical Chemistry A, Focus on Chemistry》2017,91(13):2621-2628
Recently, polymeric materials have been filled with synthetic or natural inorganic compounds in order to improve their properties. Especially, polymer clay nanocomposites have attracted both academic and industrial attention. Currently, the structure and physical phenomena of organoclays at molecular level are difficultly explained by existing experimental techniques. In this work, molecular dynamics (MD) simulation was executed using the CLAYFF and CHARMM force fields to evaluate the structural properties of organoclay such as basal spacing, interlayer density, energy and the arrangement of alkyl chains in the interlayer spacing. Our results are in good agreement with available experimental or other simulation data. The effects of interlayer cations (Na+, K+, Ca2+), the cation exchange capacity, and the alkyl chain length on the basal spacing and the structural properties are estimated. These simulations are expected to presage the microstructure of organo-montmorillonite and lead relevant engineering applications. 相似文献
999.
Mohammad T. Baei 《Russian Journal of Physical Chemistry A, Focus on Chemistry》2017,91(13):2530-2538
The absorption feasibility of benzene molecule in the C24, Si@C24, Si-doped C24, and C20 fullerenes has been studied based on calculated electronic properties of these fullerenes using Density functional Theory (DFT). It is found that energy of benzene adsorption on C24, Si@C24, and Si-doped C24 fullerenes were in range of –2.93 and –51.19 kJ/mol with little changes in their electronic structure. The results demonstrated that the C24, Si@C24, and Si-doped C24 fullerenes cannot be employed as a chemical adsorbent or sensor for benzene. Silicon doping cannot significantly modify both the electronic properties and benzene adsorption energy of C24 fullerene. On the other hand, C20 fullerene exhibits a high sensitivity, so that the energy gap of the fullerene is changed almost 89.19% after the adsorption process. We concluded that the C20 fullerene can be employed as a reliable material for benzene detection. 相似文献
1000.
Xiankun Shao Shibin Nie Liangzhi Shao Baoshan Zhang Benxia Li 《Russian Journal of Physical Chemistry A, Focus on Chemistry》2017,91(13):2629-2635
The carbon nanotubes/TiO2 (CNTs/TiO2) composite photocatalysts composed of TiO2 nanoparticles and multiwalled carbon nanotubes (CNTs) were prepared by a facile hydrothermal method. The photocatalysts were characterized by a range of analytical techniques including X-ray powder diffraction, field emission scanning electron microscope, thermal gravimetric analysis and UV–Vis optical absorption spectra, etc. The amount of TiO2 nanoparticles growing on CNTs could be tuned by adjusting the dosage of precursor in the reaction solution. Both the adsorptivity and photocatalytic activities of pure CNTs, pure TiO2, and the CNTs/TiO2 nanocomposites were tested by the removal of methylene blue from water in dark and under a simulated sunlight, respectively. By comparison, the improved photocatalytic activity of the CNTs/TiO2 nanocomposite is mainly due to that the CNTs can disperse the active component of TiO2 nanoparticles, provide a larger the specific surface area, as well as act as an electron sink to accelerate the separation of the photogenerated charges. 相似文献