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31.
In the later stages of drug design projects, accurately predicting relative binding affinities of chemically similar compounds to a biomolecular target is of utmost importance for making decisions based on the ranking of such compounds. So far, the extensive application of binding free energy approaches has been hampered by the complex and time‐consuming setup of such calculations. We introduce the free energy workflow (FEW) tool that facilitates setup and execution of binding free energy calculations with the AMBER suite for multiple ligands. FEW allows performing free energy calculations according to the implicit solvent molecular mechanics (MM‐PB(GB)SA), the linear interaction energy, and the thermodynamic integration approaches. We describe the tool's architecture and functionality and demonstrate in a show case study on Factor Xa inhibitors that the time needed for the preparation and analysis of free energy calculations is considerably reduced with FEW compared to a fully manual procedure. © 2013 Wiley Periodicals, Inc. 相似文献
32.
XRD,DTA,比表面测定等结果表明,制备方法对MoO3/ZrO2结构有决定性影响.仲钼酸铵浸渍仅经干燥的Zr(OH)4再经高温焙烧所得团体超强酸MoO3/ZrO2(Ⅰ)与浸渍晶态ZrO2所得部分氧化催化剂MoO3/ZrO2(Ⅱ)的载体形态有明显不同.(1)MoO3/ZrO2(Ⅰ)的比表面数倍于MoO3/ZrO2(Ⅱ);(2)MoO3含量增加时,MoO3/ZrO2(Ⅰ)的比表面逐步增大至一极大值再缓缓下降,而MoO3/ZrO2(Ⅱ)的比表面随MoO3含量增加而单调下降;(3)在MoO3/ZrO2(Ⅰ)中,ZrO2以介稳四方相存在,而在MoO3/ZrO2(Ⅱ)中则是稳定的单斜相.在此基础上研究了事先引入的活性组分在载体织构形成过程中的作用,包括延迟ZrO2晶化,阻碍晶粒长大及与之相关的相变等,并讨论了MoO3/ZrO2(Ⅰ)中MoO3最佳含量的科学含义. 相似文献
33.
Xianfeng?You Feng?Chen Jinlong?ZhangEmail author 《Journal of Sol-Gel Science and Technology》2005,34(2):181-187
TiO2 powders were prepared by sol–gel template method and calcined under different conditions. XRD, BET and TEM were used to characterize the TiO2 powders obtained. The photocatalytic activity of TiO2 was investigated by the degradation of methyl orange. It was found that TiO2 powder has the highest photocatalytic activity at a calcination temperature of 673 K. The effects of physical properties such as surface area, crystallinity and crystal phase on the photocatalytic activity of TiO2 were discussed. 相似文献
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The aim of our study is the development of a method for calculating the interface of dimerization of protein-protein complexes based on simplified medium-resolution structures. In particular, we wished to evaluate if the existing concepts for the computation of the Solvent-Accessible Surface Area (SASA) of macromolecules could be applied to medium-resolution models. Therefore, we selected a set of 140 protein chains and computed their reduced representations by topological analysis of their electron density maps at 2.85 A crystallographic resolution. This procedure leads to a limited number of critical points (CPs) that can be identified and associated to backbone and side-chain parts. To evaluate the SASA and interfaces of dimerization of the reduced representations, we chose and modified two existing programs that calculate the SASA of atomic representations, and tested (1) several radii tables of amino acids, (2) the influence of the backbone and side-chain points, and (3) the radius of the solvent molecule, which rolls over the surface. The results are shown in terms of relative error compared to the values calculated on the corresponding atomic representations of the proteins. 相似文献
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37.
ZHAO Xin hua ** WANG Qi MA Hui . Department of Chemistry . Analyzing Testing Center Beijing Normal University Beijing P. R. China 《高等学校化学研究》2002,18(3):233-236
IntroductionZr W2 O8presents a few models of structures.The first report was made by Graham etal.[1] andconfirmed by Chang et al.[2 ] in the pseudobinaryphase diagram of a Zr O2 - WO3 system atatmospheric pressure.Cubic zirconium tungstate,Zr W2 O8,possesses the acentric P2 13 structure( αform,a=0 .91 5 75 nm at 2 93K) [3 ] and istransformed to the disordered centric Pa3structure(β form,a =0 .91 371 nm,at 483 K) [3 ] .Theprecise transition temperature ofα toβ form is448K determined … 相似文献
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以硫酸铝液为原料,以氨水、氢氧化钠和铝酸钠为碱沉淀剂,采用pH摆动法制备了高比表面积、大孔径、窄孔分布、大孔体积氧化铝,考察了沉淀剂、沉淀温度及沉淀时酸侧pH值对氧化铝物性的影响,并对pH摆动法与等pH沉淀法的结果进行了比较.结果表明,通过改变制备参数可以获得高比表面积、大孔体积的氧化铝,当沉淀温度为70℃,pH摆动3或4次时,氧化铝的孔体积可高达1.0ml/g,比表面积仍大于300m2/g.用pH摆动法制得的样品比用等pH沉淀法制得的样品容易酸溶,对挤压成型有利.不同样品在酸溶液中的分散性表明,用氨水沉淀剂可获得相对较小的沉淀粒子.改变沉淀时酸侧的pH值,可导致沉淀粒子的结构发生变化. 相似文献
40.
Maria Ochsenkühn-Petropulu Petros Tarantilis John Tsarouchis Klaus Ochsenkühn George Parissakis 《Mikrochimica acta》1998,129(3-4):233-238
Large area coatings (>10cm2) of the high temperature superconductor YBa2Cu3O7–x (x = 0.1 – 0.2) (YBCO) have been prepared by scale up an electrophoretic deposition technique using silver sheets and Si-wafers coated with Ag or Au as substrates. Several parameters, like the kind of the solvent, the applied voltage, the distance between the electrodes, the initial concentration of the suspension and the temperature during the electrophoresis were investigated in order to attain high deposition rates, as well as uniform YBCO coatings with the proper stoichiometry. To obtain a strongly adherent and dense coating a subsequent appropriate sintering and annealing procedure has been developed. The coatings obtained were characterized for their stoichiometry and superconducting properties by X-ray diffraction (XRD), Raman spectroscopy and magnetic measurements. The homogeneity and thickness of the films and the average grain size of the deposited particles have been investigated by optical and scanning electron microscopy (SEM). 相似文献