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11.
W. Engel N. Eisenreich M. Alonso V. Kolarik 《Journal of Thermal Analysis and Calorimetry》1993,40(3):1017-1024
The application of TRXRD for thermal analysis is demonstrated using examples of phase transitions, solid-state reactions and high-temperature corrosion. The measuring system produces a series of diffraction patterns, which are evaluated by a difference procedure that a reduces the data to curves comparable to DSC and TG curves and thus suited to kinetic evaluation. 相似文献
12.
Motivated by pump-probe experiments of I(2) in a room-temperature sample, the detection of fractional revivals is investigated using full-dimensional quantum wave packet calculations. It is shown that the structures observed in the pump-probe signal depend sensitively on the probe parameters employed and that the observed signal reflects a particular phase effect between fractional revivals. 相似文献
13.
V. Kolarik M. Juez-Lorenzo W. Engel N. Eisenreich 《Fresenius' Journal of Analytical Chemistry》1993,346(1-3):252-254
Summary The formation of -Fe2O3 on Fe3O4 during the oxidation of iron below 570°C occurs very slowly and the scales are so thin that they cannot be detected by microscopy. X-ray diffraction with grazing incidence, equipped with a high temperature device, allows an in situ study of the -Fe2O3 formation even the initial reactions. The formation of -Fe2O3 was studied in isothermal experiments at 400, 450, 500 and 550°C. -Fe2O3 could already be detected at the beginning of the experiments. The difference method, a numerical treatment for kinetic evaluation, yields curves showing the growth of the -Fe2O3 layer. Fitting the parabolic time law to these curves yields the rate constants. 相似文献
14.
Klaus-J. Engel 《Monatshefte für Mathematik》1995,119(4):259-265
In this note we prove some results on the m-accretivity of sums and products of linear operators. In particular we obtain the following theorem: LetA, B be two m-accretive operators on a reflexive Banach space. IfA is invertible and (A)–1
B is accretive thenBA
–1 andA+B are m-accretive. 相似文献
15.
F. Reinert P. Steiner Th. Engel S. Hüfner 《Zeitschrift für Physik B Condensed Matter》1995,99(2):223-227
Electron-energy loss spectra of potassium permanganate (KMnO4) with primary electron energies 25 eV<=E0<=500 eV show 7 peaks in the energy-loss range 1 eV<=ΔE<=10eV and are successfully analysed with a superposition of 7 independent Gaussians. The intensity of these lines follow roughly a power-law dependence on the primary energy I∝E 0 -α . There are two groups of lines, the first with an exponent α≈0.5, while the lines in the second group decay much stronger with increasingE 0 corresponding to a value 0.9<=α<=1.3. The 4 lines in the first group are identified as dipole allowed transitions by comparison to recent first principle molecular-orbital calculations for the (MnO4) molecule by H. Nakai et al. The dipole-allowed excitation spectrum obtained from this analysis agrees very well with these first principle calculations. 相似文献
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Mg(AlH(4))(2) was produced as a nanocrystalline powder by metathesis of NaAlH(4) and MgCl(2). Starting with a structure estimation which was developed from an evaluation of FTIR data and comparison of structural properties of two solvent adducts, quantum chemical calculations were performed on the density functional theory (DFT) level. The calculated atomic positions were used to simulate an X-ray powder diffraction pattern, based on a trigonal unit cell. The simulated pattern was congruent to experimental data. Thus, magnesium alanate exhibits a CdI(2) layer structure, the layers being formed by Mg atoms occupying the Cd sites and AlH(4) tedrahedra occupying the sites of the iodine atoms in CdI(2). 相似文献
20.
E. Engel J. A. Chevary L. D. Macdonald S. H. Vosko 《Zeitschrift für Physik D Atoms, Molecules and Clusters》1992,23(1):7-14
It is shown that generalized gradient approximations (GGAs) for exchange only, due to their very limited form, quite generally can not simultaneously reproduce both the asymptotic forms of the exchange energy density and the exchange potential of finite systems. Furthermore, mechanisms making GGAs formally approach at least one of these asymptotic forms do not improve the corresponding quantity in the relevant part of the asymptotic regime of atoms. By constructing a GGA which leads to superior atomic exchange energies compared to all GGAs heretofore but does not reproduce the asymptotic form of the exact exchange energy density it is demonstrated that this property is not important for obtaining extremely accurate atomic exchange energies. We conclude that GGAs by their very concept are not suited to reproduce these asymptotic properties of finite systems. As a byproduct of our discussion we present a particularly simple and direct proof of the well known asymptotic structure of the exchange potential of finite spherical systems. 相似文献