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71.
We use the PCP-SAFT equation of state, which is of the Van der Waals type and has a sound physical basis, to predict mixture properties, such as vapor–liquid and liquid–liquid equilibria, as well as excess enthalpies. We use molecular properties, such as dipole moment, quadrupole moment, polarizability and dispersion interaction coefficients, that have been determined quantum mechanically in Part I of this publication and adjust the remaining three pure compound parameters to pure compound data. We finally present a new combination rule for the dispersion energy parameter ? that is based on the quantum mechanically determined data. The predictions based on quantum mechanically determined pure compound properties along with the new combination rule show an improved performance compared to the original PCP-SAFT combination rule. 相似文献
72.
Jeannette Van Iseghem 《Numerical Algorithms》2002,29(1-3):267-279
A method for solving a linear system is defined. It is a Lanczos-type method, but it uses formal vector orthogonality instead of scalar orthogonality. Moreover, the dimension of vector orthogonality may vary which gives a large freedom in leading the algorithm, and controlling the numerical problems. The ideas of truncated and restarted methods are revisited. The obtained residuals are exactly orthogonal to a space of increasing dimension. Some experiments are done, the problem of finding automaticaly good directions of projection remains partly open. 相似文献
73.
Remco van der Hofstad Gerard Hooghiemstra Piet Van Mieghem 《Random Structures and Algorithms》2002,20(4):519-539
In this paper we study the covariance structure of the number of nodes k and l steps away from the root in random recursive trees. We give an analytic expression valid for all k, l and tree sizes N. The fraction of nodes k steps away from the root is a random probability distribution in k. The expression for the covariances allows us to show that the total variation distance between this (random) probability distribution and its mean converges in probability to zero. © 2002 Wiley Periodicals, Inc. Random Struct. Alg., 20: 519–539, 2002 相似文献
74.
75.
Determination of some hydroxycholesterols in human serum samples 总被引:4,自引:0,他引:4
B J Koopman J C van der Molen B G Wolthers J B Vanderpas 《Journal of chromatography. A》1987,416(1):1-13
The simultaneous determination of some hydroxycholesterols in human serum samples is described. The procedure is based on hydrolysis and extraction of these compounds in serum samples, followed by removal of especially cholesterol (making use of reversed-phase high-performance liquid chromatography) and derivatization of the purified compounds to their trimethylsilyl ethers and subsequent gas chromatography using flame ionization detection. Serum levels of 7 alpha-hydroxycholesterol, 7 beta-hydroxycholesterol and 26-hydroxycholesterol were determined in several groups of patients: normals, untreated patients suffering from cerebrotendinous xanthomatosis, patients suffering from cerebrotendinous xanthomatosis and treated with either chenodeoxycholic acid or cholic acid in an effective dose, patients suffering from cerebro-hepato-renal syndrome, patients suffering from hypercholesterolemia and treated with cholestyramine for prolonged periods and one patient presumed to be suffering from an inborn error of metabolism in bile acid synthesis. It can be concluded that the 7 alpha-hydroxycholesterol concentration in serum is a good parameter for establishing disorders involving the metabolic conversion of 7 alpha-hydroxycholesterol towards bile acids. In addition, 26-hydroxycholesterol levels in patients suffering from cerebrotendinous xanthomatosis are beyond detectable limits, even during treatment with bile acids in an effective dose, whereas in all other conditions this compound is substantially present. 相似文献
76.
Ngo Quang Huy Trinh Thi Bich Nguyen Van Suc 《Journal of Radioanalytical and Nuclear Chemistry》2006,269(1):129-133
Summary The paper presents a procedure to prepare soil samples for U and Th isotope measurement by alpha-spectrometry after coprecipitation
with LaF3. In this procedure the reduction of U(VI) to U(IV) was performed by Zn metal in 4M HCl solution. The recoveries of chemical
separation equal to eU-chemistry = 78±4% for uranium and eTh-chemistry = 82±4% for thorium. Canberra alpha-spectrometer was used with PIPS detectors of A-1200-37-AM Model of 1200 mm2 active area. The counting efficiency of the measuring system equals to ecounting = 18% and the total efficiencies were eU = ecounting .eU-chemistry = 14.0±0.7% for uranium and eTh = ecounting .eTh-chemistry = 14.7±0.7% for thorium. The recoveries of chemical separation were rather high (about 80%), that leads to the use of a small
weight of soil sample (about 0.5 g). The efficiencies were also stable, that allows analyzing the soil sample without using
radiotracers. They are advantages of the sample preparation procedure of this work. 相似文献
77.
Cornelis Van de Panne 《The Journal of the Operational Research Society》1992,43(12):1159-1171
The paper deals with the appropriate form of interaction between two refineries with different demand patterns. This problem can be formulated as finding a decentralized solution of linear programming problems linked by buying and selling activities. The complete problem is first solved for central values of product demands and costs and revenues. The structure of the basis then determines the organization of the interaction in terms of which unit sets quantities and which prices, or whether centralized decisions should be made. If, for expected values of product demand and costs, the structure of the basis is the same then the related organization of trading can be used for day-to-day transactions. For a well-known oil refinery model it is found that, for fairly large demand variations, decentralized interaction is effective, but that the structure of the basis changes easily with crude price variations, and that simulations did not converge for these variations. 相似文献
78.
Beate Bussemer Klaus-Peter Schrder Joachim Sauer 《Solid state nuclear magnetic resonance》1997,9(2-4)
A recent shell-model potential parameterized on ab initio data is used for predicting the all-silica structures of zeolites MFI, MEI, MTW, TON, FAU and of α-quartz. Cluster models are defined around each site and the 29Si NMR shielding constants are calculated by ab initio techniques (GIAO-HF). Good agreement with observed 29Si NMR chemical shifts is found. Comparison is made with shifts calculated for observed structures. The structures predicted by the ab initio shell-model potential prove as accurate as the observed ones when judged on the quality of the calculated 29Si NMR spectra. 相似文献
79.
80.
K. Jaques W. Buda L. Dumortier J. Van der Eycken Arnold Venema Pat Sandra 《Journal of separation science》1994,17(2):72-73
Capillary GC on permethyl α-, β-, and γ-cyclodextrins has been applied to separate and quantify the enantiomers of some 2,3-iso-propylidene-1,2,3-cyclohexanetriol derivatives. Quantitative CGC data are compared to those obtained with chiral shift 1H NMR. 相似文献