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931.
932.
The symmetry orbital-symmetry orbital tensor method is applied to the evaluation of molecular integrals (one-electron and two-electron integrals) and the symmetry-orbital-tensor and self-consistent-field (SOT-SCF) calculations. A calculation scheme is proposed to simplify the evaluation of integrals and a key equation is derived to reduce the computation efforts in SCF iterations. According to the key equation, compared with the traditional SCF method, the computation efficiencies including CPU timing and external disk (or internal memory) requirement increase in the magnitude of the square of the order of a point group. The new SOT method is expected to be useful in the theoretical calculations of large molecular systems of high point group symmetries. 相似文献
933.
Cardelli C. Conti G. Gianni P. Porta R. 《Journal of Thermal Analysis and Calorimetry》2000,62(1):135-151
The mixing enthalpies of blends of polymethylmethacrylate (PMMA) with poly(styrene-co-acrylonitrile) (SAN) were investigated
by analogue calorimetry through the determination of the excess enthalpies of pseudobinary model mixtures corresponding to
the addition of methyl-i-butyrate to a binary mixture of acetonitrile or propionitrile plus toluene or ethylbenzene.
A group contribution procedure, based on UNIQUAC equation, was also devised and the polymeric mixing enthalpies were calculated
from properly defined group contributions. Enthalpies for polymeric interactions were introduced into the Flory-Huggins equation
and the miscibility window of PMMA-SAN mixtures was calculated.
The results show a qualitative agreement with the experimental miscibility data and indicate that both the analogue calorimetry
and the group contribution procedures yield correct results when acetonitrile, and not propionitrile, is chosen as the model
for the polyacrylonitrile repeat unit of the copolymer.
This revised version was published online in July 2006 with corrections to the Cover Date. 相似文献
934.
Thioether 4‐[(1′E,3′E)‐4′‐phenylsulfanyl‐1,3′‐butadienyl]pyridine 8 and sulfone 4‐(4′‐phenylsulfonyl‐1′,3′‐butadienyl)pyridine 14 were prepared by reaction of the carbanions derived from allylic thioether or allylic sulfone with isonicotinaldehyde. The reaction with the sulfonyl carbanion occurred at the α position and on heating the alcolate gave the dienic sulfone 14 . The corresponding pyridinium iodide 10 and 15 were prepared by reaction with methyl iodide, respectively, on pyridine derivates 8 and 14 . The dienic pyridinium thioether 10 showed a long wavelength absorption band centered at 420 nm. The reaction of dienic pyridinium sulfone 15 with thiophenol gave the dienic pyridinium thioether 10 by a nucleophilic vinylic substitution. The reaction of sulfone 15 with glutathione was of second order and the rate constant was 8.5 M?1s?1 at 30°C and pH 7, about 500 times smaller than the rate constant observed with (E)‐1‐methyl‐4‐(2‐methylsulfonyl‐1‐ethenyl)pyridinium iodide 1 . The dienic pyridinium thioether 10 was a negative solvatochrome. 相似文献
935.
The reactions of 2,4,6-trinitrotoluene with alkanethiols in the presence of K2CO3 (the molar ratio of the reactants is 1 : 1 : 1) in dipolar aprotic solvents result in selective replacement of the ortho-nitro group to form 2-alkylthio-4,6-dinitrotoluenes, which can be oxidized to the corresponding sulfoxides or sulfones. The second ortho-nitro group can be replaced under the action of one more equivalent of alkanethiol on sulfides as exemplified in PhCH2SH. 相似文献
936.
V. N. Britsun A. N. Esipenko M. O. Lozinskii 《Chemistry of Heterocyclic Compounds》2008,44(12):1429-1459
Data from the last six years on the heterocyclization of thioamides containing an active methylene group are analyzed and
classified.
Translated from Khimiya Geterotsiklicheskikh Soedinenii, No. 12, pp. 1763–1800, November, 2008. 相似文献
938.
In this paper, we introduce the concept of topological hypergroups as a generalization of topological groups. A topological hypergroup is a nonempty set endowed with two structures, that of a topological space and that of a hypergroup. Let (H, ○) be a hypergroup and (H, τ) be a topological space such that the mappings (x, y) → x ○ y and (x, y) → x/y from H × H to 𝒫*(H) are continuous. The main tool to obtain basic properties of hypergroups is the fundamental relation β*. So, by considering the quotient topology induced by the fundamental relation on a hypergroup (H, ○) we show that if every open subset of H is a complete part, then the fundamental group of H is a topological group. It is important to mention that in this paper the topological hypergroups are different from topological hypergroups which was initiated by Dunkl and Jewett. 相似文献
939.
SnO2 rods have been synthesized by using tin (II) chain‐like complexes as precursors in which oxalate and ethylene glycol act as co‐ligands. On the basis of experimental analysis, a reasonable formation mechanism of rods is discussed, which is further supported by Fourier transform infrared spectroscopy (FT‐IR). These results show that the synergistic effect of oxalate group and ethylene glycol plays an important role in the formation of long SnO2 rods. 相似文献
940.
Rajoshree Bandyopadhyay 《Journal of organometallic chemistry》2010,695(7):1012-10984
The treatment of tin(II) trifluoromethanesulfonate with three differently-sized crown ethers [12]crown-4, [15]crown-5 and [18]crown-6 results in the formation of tin complexes that exhibit dramatically different structural features. The compounds are investigated using experimental techniques and density functional theory calculations. 相似文献