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31.
Ahunbay MG Perez-Pellitero J Contreras-Camacho RO Teuler JM Ungerer P Mackie AD Lachet V 《The journal of physical chemistry. B》2005,109(7):2970-2976
In this third article of the series, a new anisotropic united atoms (AUA) intermolecular potential parameter set has been proposed for the carbon force centers connecting the aromatic rings of polyaromatic hydrocarbons to predict thermodynamic properties using both the Gibbs ensemble and NPT Monte Carlo simulations. The model uses the same parameters as previous AUA models used for the aromatic CH force centers. The optimization procedure is based on the minimization of a dimensionless error criterion incorporating various thermodynamic data of naphthalene at 400 and 550 K. The new model has been evaluated on a series of polyaromatic and naphthenoaromatic hydrocarbons over a wide range of temperatures up to near-critical conditions. Vaporization enthalpy, liquid density, and normal boiling temperature are reproduced with good accuracy. The new potential parameters have also been tested successfully on toluene, 1,3,5-trimethylbenzene, styrene, m-xylene, n-hexylbenzene, and n-dodecylbenzene to demonstrate their transferability to alkylbenzenes. 相似文献
32.
Bianco G Schmitt-Kopplin P Crescenzi A Comes S Kettrup A Cataldi TR 《Analytical and bioanalytical chemistry》2003,375(6):799-804
The glycoalkaloid content of transgenic potatoes was evaluated by an optimised method based on non-aqueous capillary electrophoresis coupled on-line with electrospray ionization-mass spectrometry (NACE-ESI-MS). The potato material consisted of tubers from a conventional cv. Désirée and from three lines of modified plants resistant, intermediate and susceptible to infection by potato virus Y (PVY). The main glycoalkaloids were confirmed to be alpha-solanine and alpha-chaconine with parent ion masses m/z 852 and 868, respectively. In addition, an unknown minor peak at m/z 850.6 was found both in conventional (control) and susceptible line potato tubers. Such a compound exhibited an MS(2) spectrum with fragments ions at 704 and 396 m/z derived by loss of two ions, i.e. m/z 146 and 307, most likely corresponding to a rhamnose unit and a [glucose-(rhamnose)(2)] moiety, respectively. Up to 30-80-fold higher concentrations of total glycoalkaloids were found in the peel compared to flesh samples of all tubers examined. TGA content was nearly doubled in peel samples of resistant compared to control lines, and these levels were lower than the limit recommended for food safety, i.e. 20-60 mg of TGA per 100 g fresh weight. Moreover, it was established that tubers produced by virus-resistant clones are substantially equivalent in glycoalkaloid contents to those produced by conventional potato varieties. 相似文献
33.
While there is a considerable interest in the food industry in determining various analytes using ion-selective electrodes (ISEs), only few reports describe their use for direct measurements in food. In this study, the suitability of glass electrodes and ionophore-based solvent polymeric ISEs for the determination of pH in Process cheese, Cheddar cheese and milk was investigated. The liquid junction potential between a 3 M KCl bridge electrolyte and diluted as well as undiluted Process cheese was found to be negligible. Reference electrodes with ceramic plug and sleeve-type junctions performed well, although precautions needed to be taken to prevent plugging at the junctions. While the protein rennet casein posed no problems in pH measurements, the extraction of neutral lipophilic compounds or hydrophobic peptides into solvent polymeric membranes was evident, resulting in some loss of selectivity for monovalent cations upon exposure to cheese. However, it was found that ISEs based on tridodecylamine (R3N) as ionophore and o-nitrophenyl octyl ether (oNPOE) as plasticizer can be used to accurately measure the pH of milk and, after desensitization of the electrodes in a cheese emulsion, of diluted Process cheese. Since pH measurements with a glass electrode showed that emulsions of cheese moderately diluted to a cheese content of 70% have the same pH as undiluted cheeses, it is possible to determine the pH in cheese with ionophore-based ISEs. R3N membranes also performed well in undiluted milk. 相似文献
34.
Infant formula powders were analyzed by liquid chromatography-electrospray ionization-mass spectrometry (LC-ESI-MS) to assess the whey proteins quality, which may be altered by the heat treatment used during the processing conditions. Lactosylation was found to be the major chemical modification occurring in whey proteins. In parallel, a two-dimensional (2-D) gel electrophoresis was performed on the milk sample and the entire protein patterns were analyzed by nano-ESI-MS after cutting the different gel spots and in-gel trypsin digestion. A highly selective and specific tandem MS technique has been developed to characterize and localize up to ten lactosylation sites in beta-lactoglobulin (beta-Lg) and alpha(S2)-casein. alpha-Lactalbumin (alpha-La), with five lactosylated peptides, was found to be an interesting protein marker in the milk powder sample to detect chemical modification induced by the processing/storage conditions. 相似文献
35.
This paper presents an in-depth look at the use of capillary electrophoretic (CE) techniques for the fingerprinting and characterization of humic substances and natural organic matter. These materials are highly heterogeneous in structure and show all characteristics of mixtures unliked in analytical chemistry. The electrophoretic approach, however, allows the determination of mobility distributions in different solution conditions, representative of the effective charge and size distribution status of the components present. A tabulated review covers over 50 references on the subject and highlights the possibilities and problems encountered in the analysis of such polydisperse materials with CE methods. In a second part of the article the consequences of experimental and buffer parameters on the behavior of humic materials in CE are presented. 相似文献
36.
Finite strains at the tip of a crack in a sheet of hyperelastic material: I. Homogeneous case 总被引:1,自引:0,他引:1
This paper describes an asymptotic analysis of the strain and stress fields at the tip of a crack in a sheet of incompressible hyperelastic material. The investigations are carried out within the framework of finite elastostatics and for the class of Generalized Neo-Hookean materials. Both the symmetric (mode I) and non-symmetric (mixed-mode) cases are considered. It is shown that the latter situation corresponds locally to a rigid body rotation of the symmetric fields. The effect of the hardening parameter on crack tip blunting is investigated analytically and numerically. 相似文献
37.
38.
Philippe Rukimbira 《Annals of Global Analysis and Geometry》1993,11(2):165-171
Let (M, ) be an R-contact manifold, then the set of periodic points of the characteristic vector field is a nonempty union of closed, totally geodesic odd-dimensional submanifolds. Moreover, the R-metric cannot have nonpositive sectional curvature. We also prove that no R-contact form can exist on any torus. 相似文献
39.
40.
M. Niaz Khan Jean-Pierre Fleury Philippe Baumlin Christian Hubschwerlen 《Tetrahedron》1985,41(22):5341-5345
Amides or vinylogous amides react with tosyl chloride-pyridine to form activated intermediates which condense with Fischer's base or their vinylogs to give carbocyanine structures. Under the same conditions formylated Fischer's base reacts with vinylogous Fischer's bases to give trinuclear carbocyanines in good yields. Their structure and the limitations of this route are discussed. 相似文献