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31.
朱锐|何永红|郭继华|曾楠|马辉 《光子学报》2008,37(Sup2):158-161
对频域光学相干层析成像系统中色散现象做了理论推导并发展出一种补偿系统色散的软件算法.该算法通过将光谱直接做映射进行色散补偿,省略了希尔伯特变换.这种软件算法比硬件补偿灵活准确,同时与已有软件补偿方法相比,运算速度可提高数倍.从而为实用化的频域及三维光学相干层析系统提供了一种可选择的色散补偿方法. 相似文献
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在化学反应流的概率密度函数(PDF)方法中,对流项和化学反应项都是封闭的,但分子扩散项必须模拟. 现有的分子扩散模型都是唯象的,需要引入外加参数,并难以通过一些基本物理过程的检验. 本文发展了随机映射逼近(mapping closureapproximation, MCA)方法, 解析地从控制方程导出一个封闭的分子扩散模型.该方法考虑两点联合概率密度函数方程,引入空间特征尺度,因此解决了以往映射封闭方法中分子扩散速率无法确定的问题. 数值模拟表明该方法能用于预测标量扩散的速度,以及概率密度函数和条件平均扩散等统计量. 相似文献
34.
孙玉霖 《纯粹数学与应用数学》1999,15(1):32-38
引进了概率n-度量空间,并将文「1」、「2」的某些主要结果拓广至Menger概率n-度量空间。 相似文献
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36.
Willem Jespers Dr. Grégory Verdon Dr. Jhonny Azuaje Dr. Maria Majellaro Dr. Henrik Keränen Prof. Xerardo García-Mera Dr. Miles Congreve Dr. Francesca Deflorian Dr. Chris de Graaf Dr. Andrei Zhukov Dr. Andrew S. Doré Dr. Jonathan S. Mason Prof. Johan Åqvist Dr. Robert M. Cooke Prof. Eddy Sotelo Dr. Hugo Gutiérrez-de-Terán 《Angewandte Chemie (Weinheim an der Bergstrasse, Germany)》2020,132(38):16679-16686
We present a robust protocol based on iterations of free energy perturbation (FEP) calculations, chemical synthesis, biophysical mapping and X-ray crystallography to reveal the binding mode of an antagonist series to the A2A adenosine receptor (AR). Eight A2AAR binding site mutations from biophysical mapping experiments were initially analyzed with sidechain FEP simulations, performed on alternate binding modes. The results distinctively supported one binding mode, which was subsequently used to design new chromone derivatives. Their affinities for the A2AAR were experimentally determined and investigated through a cycle of ligand-FEP calculations, validating the binding orientation of the different chemical substituents proposed. Subsequent X-ray crystallography of the A2AAR with a low and a high affinity chromone derivative confirmed the predicted binding orientation. The new molecules and structures here reported were driven by free energy calculations, and provide new insights on antagonist binding to the A2AAR, an emerging target in immuno-oncology. 相似文献
37.
The SARS-CoV-2 virus is causing COVID-19 resulting in an ongoing pandemic with serious health, social, and economic implications. Much research is focused in repurposing or identifying new small molecules which may interact with viral or host-cell molecular targets. An important SARS-CoV-2 target is the main protease (Mpro), and the peptidomimetic α-ketoamides represent prototypical experimental inhibitors. The protease is characterised by the dimerization of two monomers each which contains the catalytic dyad defined by Cys145 and His41 residues (active site). Dimerization yields the functional homodimer. Here, our aim was to investigate small molecules, including lopinavir and ritonavir, α-ketoamide 13b, and ebselen, for their ability to interact with the Mpro. The sirtuin 1 agonist SRT1720 was also used in our analyses. Blind docking to each monomer individually indicated preferential binding of the ligands in the active site. Site-mapping of the dimeric protease indicated a highly reactive pocket in the dimerization region at the domain III apex. Blind docking consistently indicated a strong preference of ligand binding in domain III, away from the active site. Molecular dynamics simulations indicated that ligands docked both to the active site and in the dimerization region at the apex, formed relatively stable interactions. Overall, our findings do not obviate the superior potency with respect to inhibition of protease activity of covalently-linked inhibitors such as α-ketoamide 13b in the Mpro active site. Nevertheless, along with those from others, our findings highlight the importance of further characterisation of the Mpro active site and any potential allosteric sites. 相似文献
38.
Wolfgang Schattke 《Progress in Surface Science》1997,54(3-4):211-227
Photoemission in the vacuum ultraviolet photon regime has proved to be an effective tool for the investigation of valence band surface electronic structure. The interpretation cannot be exclusively confined to the valence bands but has to consider cross sections with realistic final states consistently designed within the one-step model. Therefore especially in the surface sensitive photoemission, several effects hide the final goal of deducing the energetic and wavefunction structure together with microscopic potential parameters through a convincing agreement of calculated with measured spectra. The final states band structure is much less well understood than the valence band structure under consideration. The optical potential, which controls the surface sensitivity through the underlying damping mechanisms, widely relies on empirical assumptions. Furthermore, the photon field is not only strongly influenced but in the vicinity of the plasma frequency also deteriorated by the electronic response. In view of high resolution spectroscopy the accuracy of the data interpretation is affected, and in fact, band-mapping methods are no longer valid. Examples of recent calculations to account for these effects are reviewed. 相似文献
39.
高效液相色谱分离与质谱稳定同位素稀释法联合测定地质样品中钐及钕 总被引:1,自引:0,他引:1
本文报道了用高效液相色谱分离,制取高纯度的Sm及Nd。再与质谱稳定同位素稀释法联合测定几种岩石矿物中的Sm与Nd。 相似文献
40.
We present a computational protocol which uses the known three-dimensional structure of a target enzyme to identify possible ligands from databases of compounds with low molecular weight. This is accomplished by first mapping the essential interactions in the binding site with the program GRID. The resulting regions of favorable interaction between target and ligand are translated into a database query, and with UNITY a flexible 3D database search is performed. The feasibility of this approach is calibrated with thrombin as the target. Our results show that the resulting hit lists are enriched with thrombin inhibitors compared to the total database. 相似文献