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501.
Fragment-based and classical quantitative structure–activity relationships for a series of hydrazides as antituberculosis agents 总被引:1,自引:1,他引:0
Andrade CH Salum Lde B Castilho MS Pasqualoto KF Ferreira EI Andricopulo AD 《Molecular diversity》2008,12(1):47-59
Worldwide, tuberculosis (TB) is the leading cause of death among curable infectious diseases. Multidrug-resistant Mycobacterium tuberculosis is an emerging problem of great importance to public health, and there is an urgent need for new anti-TB drugs. In the present work, classical 2D quantitative structure-activity relationships (QSAR) and hologram QSAR (HQSAR) studies were performed on a training set of 91 isoniazid derivatives. Significant statistical models (classical QSAR, q (2) = 0.68 and r (2) = 0.72; HQSAR, q (2) = 0.63 and r (2) = 0.86) were obtained, indicating their consistency for untested compounds. The models were then used to evaluate an external test set containing 24 compounds which were not included in the training set, and the predicted values were in good agreement with the experimental results (HQSAR, [Formula: see text] ; classical QSAR, [Formula: see text]). 相似文献
502.
Adriano de Souza Carolino Matheus Moraes Biondo tefan lu Henrique Duarte da Fonseca Filho Pedro Henrique Campelo Jaqueline de Araújo Bezerra Cicero Mota Hidembergue Ordozgoith da Frota Vanderlei Salvador Bagnato Natalia Mayumi Inada Edgar Aparecido Sanches 《Molecules (Basel, Switzerland)》2022,27(15)
The development of conjugated polymer-based nanocomposites by adding metallic particles into the polymerization medium allows the proposition of novel materials presenting improved electrical and optical properties. Polyaniline Emeraldine-salt form (ES–PANI) has been extensively studied due to its controllable electrical conductivity and oxidation states. On the other hand, tungsten oxide (WO3) and its di-hydrated phases, such as WO3·2H2O, have been reported as important materials in photocatalysis and sensors. Herein, the WO3·2H2O phase was directly obtained during the in-situ polymerization of aniline hydrochloride from metallic tungsten (W), allowing the formation of hybrid nanocomposites based on its full oxidation into WO3·2H2O. The developed ES–PANI–WO3·2H2O nanocomposites were successfully characterized using experimental techniques combined with Density Functional Theory (DFT). The formation of WO3·2H2O was clearly verified after two hours of synthesis (PW2 nanocomposite), allowing the confirmation of purely physical interaction between matrix and reinforcement. As a result, increased electrical conductivity was verified in the PW2 nanocomposite: the DFT calculations revealed a charge transfer from the p-orbitals of the polymeric phase to the d-orbitals of the oxide phase, resulting in higher conductivity when compared to the pure ES–PANI. 相似文献
503.
504.
Camiel C. E. Kroonen Adriano D'Addio Alessandro Prescimone Olaf Fuhr Dieter Fenske Marcel Mayor 《Helvetica chimica acta》2023,106(4):e202200204
The exploration of new materials is timeless. Especially 2D-materials have gotten much interest in the last decades. This work proposes a new route towards a fascinating class of 2D materials: molecular textiles. The suggested bottom-up approach focuses on the 2D self-assembly of a cross-shaped monomer at the water/air interface. A 3D cross-shaped motive was designed, synthesized, and characterized, which exhibits the required structural features, i. e., static and dynamic control. Analysis of the cross-shaped motive by 1H-NMR spectroscopy, X-ray structure, and chiral stationary phase HPLC proved the rigidity and stability of the system, and thus also its potential for the here suggested new strategy towards molecular textiles. Three variants of a Schiff-base precursor pair functionalized monomer were synthesized and characterized by 1H-NMR spectroscopy, 13C-NMR spectroscopy, and mass spectrometry. Finally, the network formation of the monomer is shown to be triggered by deprotonation of its ammonium salt, corroborated with FT-IR analysis. 相似文献
505.
506.
Viviane Fassina Carolina Ramminger Marcus Seferin Raquel S. Mauler Roberto F. de Souza Adriano L. Monteiro 《Macromolecular rapid communications》2003,24(11):667-670
The oxidative addition of benzyl chloride to Ni(cod)2 in the presence of 1,4‐bis(2,6‐diisopropylphenyl)acenaphthenediimine followed by chloride abstraction affords [(η3‐CH2C6H5)Ni(α‐diimine)][PF6] (α‐diimine = 1,4‐bis(2,6‐diisopropylphenyl)acenaphthenediimine) in 70% yield. The complex is active in ethylene polymerization in the presence of methylaluminoxane and under mild reaction conditions. The polyethylenes obtained are highly branched, have very low densities, do not show Tm or measurable crystallinity and have molecular weights ranging from 80 × 103 to 290 × 103 g · mol−1.
507.
508.
One of the most effective methods for gaining insight into the composition of trace-level volatile organic characteristics of wine products is through the use of a comprehensive two-dimensional gas chromatography-high resolution mass spectrometry (GC × GC-HRMS) technique. The vast amount of data generated by this method, however, can often be overwhelming requiring exhaustive and time-consuming analysis to identify significant statistical characteristics. The use of advanced chemometric software can achieve the same or even higher efficiency. This study aimed to identify differences based on geographical locations by analyzing the volatile organic compounds in the composition of botrytized wines from Slovakia, Hungary, France, and Austria. The volatile organic compounds were extracted by solid-phase microextraction and analyzed using GC × GC-HRMS. The data obtained from the analysis underwent Fisher-ratio (F-ratio) tile-based analysis to identify statistically significant differences. Principal component analysis demonstrated a significant distinction between wine samples based on geographical location, using only 10 statistically significant features with the highest F-ratio. In the samples, the following compounds were analyzed: methyl-octadecanoate, 2-cyanophenyl-β-phenylpropionate, α-ionone, n-octanoic acid, 1,2-dihydro-1,1,6-trimethyl-naphthalene, methyl-hexadecanoate, ethyl-pentadecanoate, ethyl-decanoate, and γ-nonalactone. These, all play an important role in cluster pattern observed on principal component analysis results. Additionally, hierarchical cluster analysis confirmed this. 相似文献