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221.
Pagliai M Bellucci L Muniz-Miranda M Cardini G Schettino V 《Physical chemistry chemical physics : PCCP》2006,8(1):171-178
The adsorption of pyridine onto silver colloids has been investigated by Raman spectroscopy experiments and by ab initio DFT and MP2 calculations. The solvation dynamics of the pyridine in water has been studied by a molecular dynamics simulation. The results are compared with the latest available experimental and theoretical data. It is found that the pyridine is essentially hydrogen bonded to one solvent molecule. Calculations based on pyridine-water and pyridine-Ag(+) complexes allow the reproduction of the experimentally observed Raman features and explain the adsorption process of the ligand in silver hydrosols. 相似文献
222.
Amadei A D'Alessandro M Paci M Di Nola A Aschi M 《The journal of physical chemistry. B》2006,110(14):7538-7544
In this paper, we investigate the effects of a point mutation on the enzymatic activity of copper-zinc superoxide dismutase, which we recently studied in detail by means of a theoretical-computational procedure. Comparison of the reactivity of the initial catalytic steps in this mutant (G93A mutation far from the active site) with our previous data, reveals the beautiful mechanical-dynamical architecture of the enzyme, altered by such an apparently irrelevant mutation. Finally, our results suggest a possible atomic-molecular-based explanation for the mutant-pathology correlation, in line with the most recent experimental data. 相似文献
223.
[reaction: see text] Hydroformylation of alkenes can be carried out in a few minutes under microwave activation at a relatively low pressure (40 psi) using commercially available catalysts and ligands. The 80 mL vial of a Discover microwave oven was connected to a cylinder of CO and H2, and after filling the reactor at 40 psi, a mixture of an alkene, the Wilkinson catalyst, and XANTPHOS was submitted to microwave irradiation giving, after 4 min, high conversion into the corresponding aldehyde without formation of the isomerized alkene. 相似文献
224.
Reiterated runs of standard docking protocols usually provide a collection of possible binding modes rather than pinpoint a single solution. Usually, this ensemble is then ranked by means of an energy-based scoring function. However, since many degrees of approximation have to be introduced in the computation of the binding free energy, scoring functions cannot always rank the experimental pose among the top scorers. Cluster analysis might help to overcome this limit, provided that data clusterability has been earlier assessed. In this paper, first, we present a modified version of a test earlier developed by Hopkins to assess whether or not docking outputs show the natural tendency to be grouped in clusters. Then, we report the results of a comparative study on the application of different hierarchical-agglomerative cluster rules to partition docking outputs. The rule that was able to best manage the observed data was finally applied to the whole ensemble of poses collected from several docking tools. The combination of the average linkage rule with the cutting function developed by Sutcliffe and co-workers turned out to be an approach that meets all of the criteria required for a robust clustering protocol. Furthermore, a consensus clustering allowed us to identify the pose closest to the experimental one within a statistically significant cluster, whose number was always of few units. 相似文献
225.
Palmisano G Addamo M Augugliaro V Caronna T García-López E Loddo V Palmisano L 《Chemical communications (Cambridge, England)》2006,(9):1012-1014
Experimental results are reported showing that the photocatalytic oxidation of aromatic compounds containing an electron-donor group (EDG) gives rise mainly to ortho- and para-monohydroxy derivatives while in the presence of an electron-withdrawing group (EWG) all the monohydroxy derivatives are obtained. 相似文献
226.
Cioffi C Campidelli S Brunetti FG Meneghetti M Prato M 《Chemical communications (Cambridge, England)》2006,(20):2129-2131
The functionalisation of single wall carbon nanohorns via 1,3-dipolar cycloaddition has been achieved, and the products have been characterised by spectroscopy, microscopy and thermogravimetry. 相似文献
227.
Pastorin G Wu W Wieckowski S Briand JP Kostarelos K Prato M Bianco A 《Chemical communications (Cambridge, England)》2006,(11):1182-1184
Multi-walled carbon nanotubes have been covalently functionalized via 1,3-dipolar cycloaddition of azomethine ylides with orthogonally protected amino functions that can be selectively deprotected and subsequently modified with drugs and fluorescent probes. 相似文献
228.
Addamo M Bellardita M Di Paola A Palmisano L 《Chemical communications (Cambridge, England)》2006,(47):4943-4945
Photoactive films consisting of pure anatase, brookite or rutile TiO2 were prepared by dip coating from water dispersions obtained by using TiCl4 as the precursor under similar mild experimental conditions. 相似文献
229.
Irradiation of electron-donating substituted phenyl halides (fluorides and chlorides) or esters (mesylates, triflates and phosphates) in aqueous MeCN in the presence of KCN gives the corresponding benzonitriles in 48 to 100% yield through an ArSN1 reaction with the intermediacy of a triplet phenyl cation. 相似文献
230.