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121.
C. R.H. Bahl J. Garde K. Lefmann T. B.S. Jensen P.-A. Lindgård D. E. Madsen S. Mørup 《The European Physical Journal B - Condensed Matter and Complex Systems》2008,62(1):53-57
In magnetic nanoparticles the uniform precession
(q = 0 spin wave) mode gives the predominant contribution
to the magnetic excitations. We have calculated the energy of the
uniform mode in antiferromagnetic nanoparticles with uncompensated
magnetic moments, using the coherent potential approximation. In
the presence of uncompensated moments, an antiferromagnetic
nanoparticle must be considered as a kind of a ferrimagnet. Two
magnetic anisotropy terms are considered, a planar term confining
the spins to the basal plane, and an axial term determining an
easy axis in this plane. Excitation energies are calculated for
various combinations of these two anisotropy terms, ranging from
the simple uniaxial case to the planar case with a strong
out-of-plane anisotropy. In the simple uniaxial case, the
uncompensated moment has a large influence on the excitation
energy, but in the planar case it is much less important. The
calculations explain recent neutron scattering measurements on
nanoparticles of antiferromagnetic α-Fe2O3 and NiO. 相似文献
122.
Robert Jensen Maciej Kocan Andrzej Swiech 《Proceedings of the American Mathematical Society》2002,130(2):533-542
We introduce the notion of a ``good" solution of a fully nonlinear uniformly elliptic equation. It is proven that ``good" solutions are equivalent to -viscosity solutions of such equations. The main contribution of the paper is an explicit construction of elliptic equations with strong solutions that approximate any given fully nonlinear uniformly elliptic equation and its -viscosity solution. The results also extend some results about ``good" solutions of linear equations.
123.
R.D. SuenramF.J. Lovas D.F. PlusquellicA. Lesarri Y. KawashimaJ.O. Jensen A.C. Samuels 《Journal of Molecular Spectroscopy》2002,211(1):110-118
The rotational spectrum of dimethyl methylphosphonate (DMMP) has been studied using a pulsed molecular beam Fourier transform microwave spectrometer. The spectrum is complicated by the internal rotation motions of the three methyl tops in the molecule as well as an interconversion motion of the two methoxy groups. Here, we present the microwave spectrum, the ab initio calculations, and the assignment of the rigid-rotor A-symmetry state of the molecule. The rotational constants for this state are A=2828.753(2) MHz, B=1972.360(3) MHz, and C=1614.267(2) MHz. In the following paper, a group theoretical analysis is developed for DMMP. The observed conformation of the molecule has no point-group symmetry and all three electric-dipole selection rules are active, with c-type transitions being the most intense. Ab initio calculations were carried out at both the Hartree-Fock 6-31G* and MP2/6-311G* levels of theory. These calculations indicate that two low-energy conformations are possible separated by energies of less than 170 cm−1. Furthermore, the calculated lowest energy conformer is in agreement with the one observed experimentally. The relative energies of the two low-energy conformers rise from 34 cm−1 at the HF level to 170 cm−1 at the MP2 level. 相似文献
124.
Renz M Blasco T Corma A Fornés V Jensen R Nemeth L 《Chemistry (Weinheim an der Bergstrasse, Germany)》2002,8(20):4708-4717
Sn-Beta is used as a heterogeneous catalyst for the Baeyer-Villiger reaction with hydrogen peroxide. Cyclic ketones are transformed into the corresponding lactones, while unsaturated ketones are oxidized to the corresponding unsaturated lactones with very high chemoselectivity. The catalyst is also selective for the oxidation of aromatic aldehydes with H2O2, producing the formate ester or the corresponding hydrolyzed product, that is the alcohol. Shape-selective oxidations are observed for isomeric reactants with different molecular shapes. The catalytic Sn sites have been characterized by 119Sn MAS-NMR spectroscopy, and tetrahedral incorporation into the zeolite framework has been demonstrated. In situ IR spectroscopy and 18O labeling experiments have shown that the oxidation mechanism involves an intermediate of the Criegee type. 相似文献
125.
Li W Nelson DP Jensen MS Hoerrner RS Cai D Larsen RD Reider PJ 《The Journal of organic chemistry》2002,67(15):5394-5397
3-Pyridylboronic acid was prepared in high yield and bulk quantity from 3-bromopyridine via a protocol of lithium-halogen exchange and "in situ quench". This technique was further studied and evaluated on other aryl halides in the preparation of arylboronic acids. 相似文献
126.
The established rates of glycoside hydrolysis reactions were analyzed using free energy relationship plots based on substituent constants that depend on whether the substituent is axial or equatorial. In all cases good correlations were found when assuming either that the transition state had a charged ring-oxygen atom or that it had a charged anomeric carbon atom. The spontaneous hydrolysis of 2,4-dinitrophenyl beta-glycopyranosides and the acidic hydrolysis of methyl beta-D-glycopyranosides were found to give a good correlation, when 100% charge at the ring-oxygen in the transition state of these reactions is assumed. The acidic hydrolysis of methyl alpha-glycopyranosides was found to give good correlations regardless of whether 100% charge at the ring-oxygen or 100% charge at the anomeric carbon was assumed. The findings clearly demonstrate how crucial the stereochemistry of even remote polar substituents is for their electronic effect on chemical reaction. 相似文献
127.
A simple desalting procedure for the coupling of a polymer microchip injector to mass spectrometry is proposed. The overall process is based on the adsorption of proteins on a poly(vinylidene difluoride) (PVDF) membrane, which are then directly eluted in the spraying solution. This microchip-based approach has been successfully applied to small drugs, peptides and proteins originally diluted in phosphate-buffered saline (PBS). Moreover, when eluting the retained proteins in small volumes, a preconcentration is obtained. The combination of single-use, mass-produceable, low-sample-consumption, easy-to-automate, miniaturized polymer injectors with easy-to-handle solution-exchange membranes makes this system particularly amenable to screening applications. 相似文献
128.
Jensen P Odaka TE Kraemer WP Hirano T Bunker PR 《Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy》2002,58(4):763-794
We have developed a computational procedure, based on the variational method, for the calculation of the rovibronic energies of a triatomic molecule in an electronic state that become degenerate at the linear nuclear configuration. In such an electronic state the coupling caused by the electronic orbital angular momentum is very significant and it is called the Renner effect. We include it, and the effect of spin-orbit coupling, in our program. We have developed the procedure to the point where spectral line intensities can be calculated so that absorption and emission spectra can be simulated. In order to gain insight into the nature of the eigenfunctions, we have introduced and calculated the overall bending probability density function f(p) of the states. By projecting the eigenfunctions onto the Born-Oppenheimer basis, we have determined the probability density functions f+(rho) and f-(rho) associated with the individual Born-Oppenheimer states phi(-)elec and phi(+)elec. At a given temperature the Boltzmann averaged value of the f(p) over all the eigenstates gives the bending probability distribution function F(rho), and this can be related to the result of a Coulomb Explosion Imaging (CEI) experiment. We review our work and apply it to the molecules CH2+, MgNC and NH2, all of which are of astrophysical interest. 相似文献
129.
EXAFS investigations of the mechanism of facilitated ion transfer into a room-temperature ionic liquid 总被引:1,自引:0,他引:1
Jensen MP Dzielawa JA Rickert P Dietz ML 《Journal of the American Chemical Society》2002,124(36):10664-10665
The Sr(II)-crown ether complexes formed in a room-temperature ionic liquid (RTIL), 1-methyl-3-pentylimidazolium bis[(trifluoromethyl)sulfonyl]amide, have been studied by X-ray absorption fine structure measurements at the Sr K-edge. When a Sr(NO(3))(2)-crown ether complex is directly dissolved in a water-saturated RTIL, both nitrate ligands and the crown ether coordinate the Sr, as observed in a conventional two-phase water-octanol system. When the cationic Sr-crown ether complex is created in a two-phase water-RTIL system, however, only cationic Sr-crown ether complexes are observed in the RTIL phase. This difference in the coordination complexes arises from differences in the mechanism of cation extraction between the RTIL and conventional molecular organic solvents, a finding with important implications for synthesis, catalysis, and ion separations using two-phase water-RTIL systems. 相似文献
130.
We show that the fractal growth described by the dielectric breakdown model exhibits a phase transition in the multifractal spectrum of the growth measure. The transition takes place because the tip splitting of branches forms a fixed angle. This angle is eta dependent but it can be rescaled onto an "effectively" universal angle of the diffusion-limited aggregation branching process. We derive an analytic rescaling relation which is in agreement with numerical simulations. The dimension of the clusters decreases linearly with the angle and the growth becomes non-ractal at an angle close to 74 degrees (which corresponds to eta = 4.0+/-0.3). 相似文献