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Juanli Deng Kehe Su Xin Wang Qingfeng Zeng Laifei Cheng Yongdong Xu Litong Zhang 《Theoretical chemistry accounts》2009,122(1-2):1-22
The gas-phase reaction thermodynamics in the chemical vapor deposition system of preparing silicon carbide via methyltrichlorosilane pyrolysis is investigated with a relatively complete set of 226 species, in which the thermodynamic data of 163 species are evaluated in this work with accurate model chemistry G3(MP2) and G3//B3LYP calculations combined with standard statistical thermodynamics. The data include heat capacity (C p,m θ ), entropy (S m θ ), enthalpy of formation (Δf H m θ ) and Gibbs free energy of formation (Δf G m θ ). All the results are consistent with the available reliable experiments. Based on these thermodynamic data, the equilibrium concentration distribution of the 226 possible species in 300–2,000 K is evaluated with the chemical equilibrium principle under a typical experimental condition. It is shown that the theoretical results are in very good agreement with the experiments. We conclude that the present work is instructive for experiments with different conditions. 相似文献
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以形状记忆合金(SMA)纤维增强复合材料板为研究对象,根据SMA拟弹性曲线的特性,建立了一种SMA拟弹性应力-应变关系的分段线性化模型;在此基础上,采用分步能量平衡法,求解了SMA增强复合材料板受低速冲击时的横向位移和应力,分析了SMA的拟弹性特性对复合材料板低速冲击性能的影响.研究结果表明,SMA的能量吸收特性能有效地增强复合材料板抗低速冲击能力,板的最大位移和最大应力都明显减少.冲击速度为10m/s的情况下,板的最大挠度和应力降低了18%左右;冲击速度为25 m/s的情况下,板的最大挠度和应力降低了42%左右. 相似文献
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Diogo Alexandre Siebert Flávia de Mello Michele Debiasi Alberton Luciano Vitali 《Natural product research》2020,34(18):2683-2688
AbstractAlzheimer’s disease and diabetes mellitus are contemporary diseases of great concern. Phenolic compounds are linked to several health benefits and could lead to novel strategies to combat these ailments. The objective of this study was to evaluate by electrophoretically-mediated microanalysis the potential inhibitory activity of the fruit juices from Plinia cauliflora (“jaboticaba”) and Eugenia uniflora (“pitanga”) toward acetylcholinesterase (AChE) and α-glucosidase, target enzymes in strategies for the treatment of these diseases. The phenolic profiles of the samples were also investigated. Jaboticaba and pitanga juices inhibited 85.90?±?1.73 and 52.67?±?1.24% of AChE activity at 5?mg mL?1, and 57.91?±?2.60 and 69.47?±?2.89% of α-glucosidase activity at 1?mg mL?1, respectively. Total phenolic content of the juices were 303.54?±?28.28 and 367.00?±?11.42 mgGA L?1, respectively. The observed inhibitory activity can be explained, at least in part, by the presence of the phenolic compounds. 相似文献
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使用离子色谱分析了常温、常压、湿润和氧气存在条件下,NH3和Cl2在γ-Al2O3颗粒物表面非均相反应的产物及其受NH3浓度、反应时间等的影响;并定量分析了NH3、Cl2、SO2和NO2单独及共存条件下,γ-Al2O3表面Cl-、NO3-和SO42-等二次无机颗粒物的生成总量.结果表明:NH3和Cl2在γ-Al2O3表面具有协同作用,2 h后Cl-的生成总量可达589.65 μg,其生成量随时间延长而不断增加.表面氯化物的生成量在NH3浓度为400 ppm时达到峰值,且随NH3浓度的增加呈先增加而后减少的趋势.活性氯存在下,NH3对颗粒物表面Cl-、NO3-和SO42-的生成有促进作用,且四种气体共存时复合正反馈效应最明显.同时,本研究对NH3和Cl2在颗粒物表面的非均相反应机理及活性氯和氨的排放对大气中二次无机颗粒物的贡献进行了探讨. 相似文献
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Yongdong Su Hirofumi Fujii Ekaterina A. Burakova Boris P. Chelobanov Masayuki Fujii Dmitry A. Stetsenko Vyacheslav V. Filichev 《化学:亚洲杂志》2019,14(8):1212-1220
The effect of phosphate group modifications on formation and properties of G‐quadruplexes (G4s) has not been investigated in detail. Here, we evaluated the structural, thermodynamic and kinetic properties of the parallel G‐quadruplexes formed by oligodeoxynucleotides d(G4T), d(TG4T) and d(TG5T), in which all phosphates were replaced with N‐methanesulfonyl (mesyl) phosphoramidate or phosphoryl guanidine groups resulting in either negatively charged or neutral DNA sequences, respectively. We established that all modified sequences were able to form G‐quadruplexes of parallel topology; however, the presence of modifications led to a decrease in thermal stability relative to unmodified G4s. In contrast to negatively charged G4s, assembly of neutral G4 DNA species was faster in the presence of sodium ions than potassium ions, and was independent of the salt concentration used. Formation of mixed G4s composed of both native and neutral G‐rich strands has been detected using native gel electrophoresis, size‐exclusion chromatography and ESI‐MS. In summary, our results indicate that the phosphate modifications studied are compatible with G‐quadruplex formation, which could be used for the design of biologically active compounds. 相似文献
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1,1‐Dilithioethylene: Toward Spectroscopic Identification of the Definitive Singlet Ground Electronic State of a Peculiar Structure 下载免费PDF全文
Yameng Liu Xiao Wang Prof. Yongdong Liu Prof. Rugang Zhong Dr. Yaoming Xie Prof. Henry F. Schaefer III 《Chemphyschem》2016,17(11):1623-1629
1,1‐Dilithioethylene is a prototypical carbon–lithium compound that is not known experimentally. All low‐lying singlet and triplet structures of interest were investigated by using high‐level theoretical methods with correlation‐consistent basis sets up to pentuple ζ. The coupled cluster methods adopted included up to full triple excitations and perturbative quadruples. In contrast to earlier studies that predicted the twisted C2v triplet to be the ground state, we found a peculiar planar Cs singlet ground state in the present research. The lowest excited electronic state of 1,1‐dilithioethylene, the twisted Cs triplet, was found to lie 9.0 kcal mol?1 above the ground state by using energy extrapolation to the complete basis set limit. For the planar Cs singlet and twisted Cs triplet states of 1,1‐dilithioethylene, anharmonic vibrational frequencies were reported on the basis of second‐order vibrational perturbation theory. The remarkably low (2050 cm?1) C?H stretching fundamental (the C?H bond near the bridging lithium) of the singlet state was found to have very strong infrared intensity. These highly reliable theoretical findings may assist in the long‐sought experimental identification of 1,1‐dilithioethylene. Using natural bond orbital analysis, we found that lithium bridging structures were strongly influenced by electrostatic effects. All carbon–carbon linkages corresponded to conventional double bonds. 相似文献