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131.
Compared to the general ionic liquids (ILs), a significant deviation of the binary mixtures of 1-decyl-3-methylimidazolium tri(hexafluoroacetylaceto)-copper(II) ([C10mim][Cu(hfacac)3]) with methanol was found, indicating the way methanol interacts with ILs might be governed by the special structure of the chelating anion. IR results showed that the (C2-H) of 1-decyl-3-methylimidazolium hexafluoroacetylacetonate ([C10mim][hfacac]) blue-shifted more significantly than that of [C10mim][Cu(hfacac)3], meanwhile the (C=O) red-shifted in [C10mim][Cu(hfacac)3], which is contrast with that in [C10mim][hfacac]. Two-dimensional correlation analysis of the FTIR spectra indicated that the chelating cavity has little effect on the sequence of the ILs sites that interact with methanol. Combined with small angle X-ray scattering (SAXS) results, the picture of mixing processes in these two systems were proposed. Methanol interacts directly with the anion followed by the cation in [C10mim][hfacac], while methanol preferentially enters the chelating cavity and enhances the packing effect in the [C10mim][Cu(hfacac)3] system. 相似文献
132.
The field constant of the NQR frequency of a chlorine atom (35Cl) in a series of arsenic derivatives [R1R2R3AsCl]+M− was estimated from correlations. The field frequency is ∼41.5±3.5 Hz cm kV−1, which is nearly twice as much as that in analogous phosphorus compounds.
__________
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 8, pp. 1758–1760, August, 2005. 相似文献
133.
G. Benfatto C. Marchioro E. Presutti M. Pulvirenti 《Journal of statistical physics》1980,22(3):349-362
We consider an anharmonic crystal described by variablesS
x
,x
d
,S
x
, with one-body interaction ¦S
x
¦
and nearest neighbor (n.n.) two body interaction ¦S
x
–S
y
¦. We prove that, for
d
bounded, , where
is the correlation function for the free boundary condition Gibbs state in ,>0 and are suitable constants independent of and . This generalizes previous results obtained in the case.Research partially supported by Consiglio Nazionale delle Ricerche. 相似文献
134.
Alessandro D'Aprano Dorina I. Donato Eugenio Caponetti 《Journal of solution chemistry》1979,8(2):135-146
Dielectric constants (measured at 1 MHz) are reported for solutions of water (concentration range 0 to 0.2 mole fraction)
in 1-propanol at 25°C, and in 1-butanol, 1-pentanol, and 1-hexanol at 15, 25, 35, and 45°C. These results, together with literature
values for solutions of water in methanol, ethanol, 1-heptanol, and 1-octanol, show that water interacts with alcohols in
at least two ways: (1) it can participate in the formation of dynamic hydrogen-bonded chains, thereby raising the polarizability;
(2) it can form relatively stable structures such as H2O(ROH)4 which have zero net dipole moment and consequently diminish volume polarizability. For C
n
H
2n+1
OH alcohols,n≥4, most of the initially added water forms complexes: consequently, addition of water to these alcohols lowers the dielectric
constant. 相似文献
135.
136.
An overview is given on recent advances of density functional theory (DFT) as applied to the calculation of nuclear magnetic
resonance (NMR) chemical shifts and electron spin resonance (ESR) g-tensors. This is a new research area that has seen tremendous progress and success recently; we try to present some of these
developments. DFT accounts for correlation effects efficiently. Therefore, it is the only first-principle method that can
handle NMR calculations on large systems like transition-metal complexes. Relativistic effects become important for heavier
element compounds; here we show how they can be accounted for. The ESR g-tensor is related conceptually to the NMR shielding, and results of g-tensor calculations are presented. DFT has been very successful in its application to magnetic properties, for metal complexes
in particular. However, there are still certain shortcomings and limitations, e.g., in the exchange-correlation functional,
that are discussed as well.
Received: 24 October 1997 / Accepted: 19 December 1997 相似文献
137.
A mathematical framework for translational Brownian motion on hypersurfaces is presented, using an imbedding of the surface and Ito diffusions in the ambient space. This includes a survey of Ito calculus and differential geometry. Computational methods for time correlation functions relevant to spin relaxation studies on curved interfaces are given, and explicit calculations of time correlation functions and order parameters for a Rippled surface are presented. 相似文献
138.
In the present paper an isotropic sample of air-dried elastoidin has been studied considering it to be a non-ideal two-phase densely packed system after the theories by Vonk [1]. The relevant important physical parameters obtained for the sample areE, the width of the transition layer,D, the average periodicity transverse to the layers, S/V, the specific inner surface
1 and
2, the volume fraction of two phases, i. e. matter and void,l
1 andl
2 the transversal lengths,l
r, the range of inhomogeneity,l
c, the length of coherence and 2E/D, the volume fraction of the transition layer. The values ofE obtained by two approches as given by Vonk [1] and Ruland [2] show but a small difference indicating the correctness of the analysis. 相似文献
139.
The polymer reference interaction site model (PRISM) integral equation theory was used to describe the structure and thermodynamic properties of atactic polystyrene (aPS) melt, in which the monomer of aPS is represented with an eight-site model to characterize its microstructure. The intramolecular structure factors needed in the PRISM calculations were obtained from single chain MD simulations. The calculated results indicate that the results by the integral equation method agrees well with experiments, and can reflect the fine microscopic structure of real aPS melt. This work shows that the PRISM theory is a powerful tool for investigating the structure and properties of complex polymers. 相似文献
140.
Sh. Sh. Nabiev I. I. Ostroukhova N. V. Revina L. P. Sukhanov 《Russian Chemical Bulletin》1998,47(3):417-422
The Raman spectra of ClOF2
+ cation in solutions of anhydrous HF were studied. In the ClOF2
+HF2
− and ClOF2
+BF4
−−HF systems, this cation exists as a pyramidal structure (C
s
symmetry), while in the ClOF2
+AuF6
−−HF system, it exists as a planar structure (C
2v
symmetry). Based on nonempirical calculations by the Hartree-Fock-Roothaan method, an explanation for the dependence of the
structure of the ClOF2
+ cation on the nature of the anion was proposed. For the Cl−O bond vibrations, the correlation functions of vibrational and
rotational relaxations were calculated, and the characteristic times of these processes were determined. The main contribution
to the formation of the band contours corresponding to the above-mentioned modes is made by the vibrational dephasing.
Translated fromIzvestiya Akademii Nauk, Seriya Khimicheskaya, No. 3, pp. 432–437, March, 1998. 相似文献