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141.
以三嵌段共聚物P123(聚环氧乙烷-聚环氧丙烷-聚环氧乙烷,PEO20-PPO70-PEO20)为还原剂和保护剂,比较了水热法和溶剂热法对纯Ir和IrPd合金催化剂合成及其电催化氧化甲醇(MOR)性能的影响。对于纯Ir催化剂,在相同条件下,溶剂热法能更好地促进Ir前驱体的还原。对于IrPd合金催化剂,溶剂热法可制得表面富含Ir但MOR活性较低的核壳结构产物(IrPd-S)。水热反应得到的不同原子比(IrPd、Ir2Pd、IrPd2)的产物粒径更小,元素分布更均匀。其中比例为1∶1的IrPd (IrPd-H)催化剂的MOR电催化活性最高。上述结果表明,通过调节溶剂类型以及P123的结构诱导作用,可以有效地调节纯Ir和IrPd合金催化剂的结构、表面组成和电催化活性。 相似文献
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Yang Cao Dawei Wang Bin Liu Guijun Yao Yutuo Fu Xiaojun Li Zhenggang Bi 《International journal of quantum chemistry》2013,113(10):1440-1446
Theoretical calculations on interaction of the C20 fullerene (consists solely by pentagons) with the smallest amino acid (glycine) were carried out using density‐functional theory method. The glycine molecule energetically prefers to interact with the Top‐site on the C20 cage via its amino nitrogen (N) active site. The stable ordering of three active sites on glycine molecule is NH2‐site > O‐site > OH‐site. Moreover, when the Gd atom is encapsulated to the center of C20‐glycine, the cage volume obviously increase ~24.8%; and the endohedral atom induces the generation of two strong bands in the partial density of states spectra, which could cause the effect on optical properties. Additionally, it is also found that the modified C20‐glycine derivative by Gd atom can reduce the thermodynamic and kinetic stabilities. It could be expected that the study may provide a theoretical reference in exploring their intrinsic feature structurally to antitumor activity. © 2012 Wiley Periodicals, Inc. 相似文献
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M. F. Al‐Kuhaili S. M. A. Durrani I. A. Bakhtiari 《Surface and interface analysis : SIA》2013,45(9):1353-1357
Zinc oxide thin films were deposited, by radio frequency magnetron sputtering, on heated and unheated substrates. The oxygen flow rate was varied during deposition, and its effects on the structural and chemical properties of the films were investigated. The films had oriented c‐axis growth with nano‐crystallite size. Their surfaces manifested columnar microstructure, with a surface roughness that was suppressed by the introduction of oxygen. Chemical analysis showed that deposition under an oxygen atmosphere resulted in substantial reduction of oxygen vacancies, with a corresponding incorporation of chemisorbed species. Copyright © 2013 John Wiley & Sons, Ltd. 相似文献
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Birgit Hischenhuber Hans Havlicek Jelena Todoric Sonja Höllrigl‐Binder Wolfgang Schreiner Bernhard Knapp 《Journal of computational chemistry》2013,34(21):1862-1879
Antigen presenting cells present processed peptides via their major histocompatibility (MH) complex to the T cell receptors (TRs) of T cells. If a peptide is immunogenic, a signaling cascade can be triggered within the T cell. However, the binding of different peptides and/or different TRs to MH is also known to influence the spatial arrangement of the MH α‐helices which could itself be an additional level of T cell regulation. In this study, we introduce a new methodology based on differential geometric parameters to describe MH deformations in a detailed and comparable way. For this purpose, we represent MH α‐helices by curves. On the basis of these curves, we calculate in a first step the curvature and torsion to describe each α‐helix independently. In a second step, we calculate the distribution parameter and the conical curvature of the ruled surface to describe the relative orientation of the two α‐helices. On the basis of four different test sets, we show how these differential geometric parameters can be used to describe changes in the spatial arrangement of the MH α‐helices for different biological challenges. In the first test set, we illustrate on the basis of all available crystal structures for (TR)/pMH complexes how the binding of TRs influences the MH helices. In the second test set, we show a cross evaluation of different MH alleles with the same peptide and the same MH allele with different peptides. In the third test set, we present the spatial effects of different TRs on the same peptide/MH complex. In the fourth test set, we illustrate how a severe conformational change in an α‐helix can be described quantitatively. Taken together, we provide a novel structural methodology to numerically describe subtle and severe alterations in MH α‐helices for a broad range of applications. © 2013 Wiley Periodicals, Inc. 相似文献
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Mrinmoy De S. C. Bhattacharya S. P. Moulik 《Journal of Dispersion Science and Technology》2013,34(9):1262-1272
Interfacial behavior, structural, and thermodynamic parameters in relation to the formation of water-in-oil (w/o) microemulsion (μE) with varied surfactant head groups and cosurfactants have been evaluated through dilution technique at different temperature and [water]/[surfactant] mole ratio. Dodecyltrimethylammonium bromide (DTAB), sodium dodecylsulphate (SDS), and polyoxyethylene sorbitan monolaurate (Tween-20) were used as surfactants and n-butanol and n-pentanol were used as cosurfactants. Distribution of cosurfactants between bulk oil and the interface using fixed amount of surfactant at varied [water]/[surfactant] mole ratio and temperature has been studied to evaluate thermodynamic parameters. Associated structural parameters, such as droplet dimension and aggregation number of surfactant and cosurfactant at the droplet interface, have also been evaluated. Spontaneity of the μE formation followed the order DTAB>SDS>Tween-20 for both butanol and pentanol in the studied range of temperature. Correlations of the results in terms of the evaluated physicochemical parameters have been attempted. 相似文献