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231.
As a liquid‐liquid partition chromatography, counter‐current chromatography has advantages in large sample loading capacity without irreversible adsorption, which has been widely applied in separation and purification fields. The main factors, including partition coefficient, two‐phase solvent systems, apparatus, and operating parameters greatly affect the separation process of counter‐current chromatography. To promote the applications of counter‐current chromatography, it is essential to develop theoretical research to master the principles of counter‐current chromatographic separations so as to achieve predictions before laborious trials. In this article, recent progress about separation prediction methods are reviewed from a point of the steady and unsteady state of the mass transfer process of counter‐current chromatography and its mass transfer characteristics, and then it is divided into three aspects: prediction of partition coefficient, modeling the thermodynamic process of counter‐current chromatography, and modeling the dynamic process of counter‐current chromatography. 相似文献
232.
Kok Tong Wong Hasnah Osman Thaigarajan Parumasivam Unang Supratman Mohammad Tasyriq Che Omar Mohamad Nurul Azmi 《Molecules (Basel, Switzerland)》2021,26(7)
A total of fourteen pyrazoline derivatives were synthesized through cyclo-condensation reactions by chalcone derivatives with different types of semicarbazide. These compounds were characterized by IR, 1D-NMR (1H, 13C and Distortionless Enhancement by Polarization Transfer - DEPT-135) and 2D-NMR (COSY, HSQC and HMBC) as well as mass spectroscopy analysis (HRMS). The synthesized compounds were tested for their antituberculosis activity against Mycobacterium tuberculosis H37Ra in vitro. Based on this activity, compound 4a showed the most potent inhibitory activity, with a minimum inhibitory concentration (MIC) value of 17 μM. In addition, six other synthesized compounds, 5a and 5c–5g, exhibited moderate activity, with MIC ranges between 60 μM to 140 μM. Compound 4a showed good bactericidal activity with a minimum bactericidal concentration (MBC) value of 34 μM against Mycobacterium tuberculosis H37Ra. Molecular docking studies for compound 4a on alpha-sterol demethylase was done to understand and explore ligand–receptor interactions, and to hypothesize potential refinements for the compound. 相似文献
233.
Shukun Wei Xiaoyou Hu Lingyu Du Linlin Zhao Hongjuan Xue Chaolun Liu James J. Chou Jin Zhong Yimin Tong Shuqing Wang Bo OuYang 《Molecules (Basel, Switzerland)》2021,26(5)
Hepatitis C Virus (HCV) is the key cause of chronic and severe liver diseases. The recent direct-acting antiviral agents have shown the clinical success on HCV-related diseases, but the rapid HCV mutations of the virus highlight the sustaining necessity to develop new drugs. p7, the viroporin protein from HCV, has been sought after as a potential anti-HCV drug target. Several classes of compounds, such as amantadine and rimantadine have been testified for p7 inhibition. However, the efficacies of these compounds are not high. Here, we screened some novel p7 inhibitors with amantadine scaffold for the inhibitor development. The dissociation constant (Kd) of 42 ARD-series compounds were determined by nuclear magnetic resonance (NMR) titrations. The efficacies of the two best inhibitors, ARD87 and ARD112, were further confirmed using viral production assay. The binding mode analysis and binding stability for the strongest inhibitor were deciphered by molecular dynamics (MD) simulation. These ARD-series compounds together with 49 previously published compounds were further analyzed by molecular docking. Key pharmacophores were identified among the structure-similar compounds. Our studies suggest that different functional groups are highly correlated with the efficacy for inhibiting p7 of HCV, in which hydrophobic interactions are the dominant forces for the inhibition potency. Our findings provide guiding principles for designing higher affinity inhibitors of p7 as potential anti-HCV drug candidates. 相似文献
234.
Piao He Jian‐Guo Zhang Kun Wang Xin Yin Tong‐Lai Zhang 《Journal of Physical Organic Chemistry》2016,29(1):29-34
Two novel energetic nitrogen‐rich compounds 1,4‐diaminotetrazol‐5‐one ( DATO ) and 1,4‐dinitrotetrazol‐5‐one ( DNTO ) were proposed first and studied by quantum chemistry method with B3LYP/6‐31G* level of theory. The optimized geometry, IR predicted spectrum and thermochemical parameters, frontier molecular orbitals and molecular electrostatic potential were calculated for inspecting the electronic structure, molecular stability and chemical reactivity. The important macroscopic properties including density, enthalpy of formation, detonation parameters and impact sensitivity have been predicted as well. As a result, two designed compounds DATO and DNTO possess positive enthalpy of formation (395.79 and 342.77 kJ/mol), impressive detonation parameters (D = 8.80 km/s, P = 33.69 GPa; D = 8.89 km/s, P = 34.98 GPa) superior to the remarkable explosive RDX, acceptable sensitivities and might be promising candidates of energetic materials. Copyright © 2015 John Wiley & Sons, Ltd. 相似文献
235.
针对相位梯度超表面在灵活操控电磁波与提高天线增益中的潜在应用,提出一种新型的宽带超表面单元,实现了在较宽频带范围内操控电磁波波前与提高天线增益.本文首先设计了一种圆环十字形对称单元来控制反射波的相移量,单元厚度为1 mm,尺寸为0.3λ_0(λ_0=20 mm),工作频段15—18 GHz,而后验证了由该单元组成的相位梯度超表面在15—18 GHz范围内对电磁波的奇异反射与聚焦特性.最后将设计的反射聚焦超表面应用于提高天线增益中,仿真与测试结果均表明,天线最高增益在15—18 GHz内平均增加了11 d B且-1 dB增益带宽为15—18 GHz(相对带宽为18.2%).由于厚度薄、重量轻、频带宽,设计的该单元拓展了相位梯度超表面在微波领域的应用,有望为高增益天线的实现提供新的方法. 相似文献
236.
We demonstrate that both oxyhemoglobin and deoxyhemoglobin have sequential two-color, two-photon absorption properties that can serve as endogenous contrasts in microvasculature imaging. Using a sensitive modulation transfer technique, we are able to image hemoglobin in red blood cells with micrometer resolution, both in vitro and in vivo. We show that excellent contrast from hemoglobin without any labeling can be obtained in tissue. 相似文献
237.
This paper presents a formulation of isothermal three-dimensional (3D) quasi-static magneto-mechanical constitutive equations and 3D magnetisation constitutive equations for tetragonal martensite Ni–Mn–Ga FSMA single crystals (c/a<1) with both ends restrained from twin-boundary motion. The formulated 3D constitutive equations model the 3D quasi-static magnetic fields as well as the coupling between uniaxial strains and stresses, and shear strains and stresses. The constitutive equations are compared with experimental results available in the literature and are found to correlate well with the experimental results, including magnetic field reversals. Both sets of 3D constitutive equations require only macroscopic parameters that are readily obtainable from magnetisation and mechanical stress–strain curves. 相似文献
238.
"利用由无乳化剂的乳液聚合法和水浮法联用技术合成得到的有序排列的聚甲基丙烯酸甲酯(PMMA)微球为硬模板,以硝酸镁为镁源,并采用硝酸镁-柠檬酸-乙醇混合溶液浸渍PMMA微球后经干燥以及先后在300 ℃恒温灼烧3 h和500 ℃恒温灼烧5 h,制备出具有有序纳米孔道结构的MgO粒子.应用X射线衍射、高分辨扫描电子显微镜、透射电子显微镜/选区电子衍射以及N2吸附-脱附法等技术表征了PMMA和MgO样品的物理化学性质.结果表明,所得PMMA微球颗粒较为均匀,粒径约为284 nm,且排列规整有序.由PMMA硬模板 相似文献
239.
报道一种新型1,2,4-噁二唑衍生物,N-[2,6-二氯-4-(1,2,4-噁二唑-3-基)苯基]-2-甲氧基烟酰胺(C15H10Cl2N4O3)的合成,其结构通过1H NMR、13C NMR、HRMS以及X-射线单晶衍射进行表征。该晶体结构属于三斜晶系, P 1(—) 空间群,晶胞参数 a = 7.1291 (9), b = 8.4352 (10), c = 14.0021 (18) ?, α = 73.834 (3), β = 77.407 (3), γ = 70.019 (3)°, Mr = 366.18, V = 752.97 (16) ?3, Z = 2, Dc = 1.611 g/cm3, μ(MoKα) = 0.454 mm-1, F(000) = 372.0 , 晶体尺寸为 0.36 × 0.2 × 0.1 mm,Rint = 0.023。初步活性研究发现,该化合物对LoVo, A549, SK-BR-3, HeLa这四种肿瘤细胞株具有明显的抑制作用,尤其是对HeLa细胞的抑制活性与阳性药物5-氟尿嘧啶 (5-FU)相当。 相似文献
240.
Cheng Wei Sheng Ren Wang Yan Liu Yuting Tong Bihai Chen Ping Wang Song 《Transition Metal Chemistry》2021,46(1):81-89
Transition Metal Chemistry - Four iridium(III) complexes (1–4) with sulfur-containing phenylpyridazine ligands were successfully synthesized and characterized. The structure of complex 3 was... 相似文献