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31.
32.
The photochemistry of p-fluoranil in dioxane was studied by electron spin resonance (ESR) and the ESR-rotating sector technique. The transient photoradical is identified as the p-tetrafluorobenzosemiquinone neutral radical with a hyperfine splitting of 1.1 gauss for the hydroxy proton and the fluorine hyperfine splittings of 3.8 and 14.1 gauss for the meta and ortho fluorines, respectively. The radicals decayed by self-disproportionation with a second-order rate constant at room temperature of approximately 3.2 × 109M?1s?1. The activation energy of the decay process is found to be about 2.4 ± 0.4 kcal/mole. 相似文献
33.
The magnetic properties of the monoradicals 2-(4-phenyl acetylene)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidozolyl-oxyl (1) and 2-(4-phenyl acetylene)-4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazole-1-oxyl-3-oxide (2) and the diradicals 2,2'-(1,2-ethynediyldi-4,1-phenylene)bis[4,4,5,5-tetramethyl-4,5-dihydro-1H-imidozolyl-oxyl] (3), 2,2'-(1,2-ethynediyldi-4,1 3,1-phenylene)bis[4,4,5,5-tetramethyl-4,5-dihydro-1H-imidozolyl-oxyl] (4), and 2,2'-(1,2-ethynediyldi-4,1 3,1-phenylene)bis[4,4,5,5-tetramethyl-4,5-dihydro-1H-imidazole-1-oxyl-3-oxide] (5) are investigated by ab initio quantum chemical methods. The rule of spin alternation in the unrestricted Hartree-Fock (UHF) method clearly shows that the radical sites are antiferromagnetically coupled in 3 and ferromagnetically coupled in 4 and 5, which is consistent with a previous experiment. The molecular geometries are optimized at Hartree-Fock levels. This is followed by single-point calculations using the density functional (UB3LYP) treatment and the multiconfigurational complete active space self-consistent field (CASSCF) methodology. Magnetic exchange coupling constants are determined from the broken-symmetry approach. The calculated J values, -3.60 cm(-1) for 3, 0.16 cm(-1) for 4, and 0.67 cm(-1) for 5, are in excellent agreement with the observed values. Because of the very large size of the diradicals 3-5, the CASSCF (10,10) calculations cannot yield realistic J values. Nevertheless, the CASSCF calculations support the antiferromagnetic nature of the magnetic coupling in 3 and the ferromagnetic nature of the coupling in 4 and 5. The existence of an intramolecular magnetic coupling in 3-5 is also confirmed through computations of the isotropic hyperfine coupling constants for monoradicals 1 and 2 as well as diradicals 3-5. 相似文献
34.
We obtain a sufficient condition for the weighted β-absolute convergence of the multiple Fourier serieswhere \({0 < \beta < 2}\) and \({\gamma_{k_{1} ,\ldots ,k_{N}}}\) is a weight sequence, of a function f of the class \({(\Lambda^1 ,\ldots ,\Lambda^N)BV^{(p_{1} ,\ldots ,p_{N})}([0, 2\pi]^N)}\).
相似文献
$$\sum_{k_{1} \in\mathbb{Z}} \cdots \sum_{k_{N} \in\mathbb{Z}} \gamma_{k_{1} ,\ldots ,k_{N}} |\hat{f}(k_1 ,\ldots ,k_N)|^\beta,$$
35.
Ranjeet Brajpuriya Sandeep Rajan Snehal Jani Anupam Vyas 《Surface and interface analysis : SIA》2019,51(3):371-377
Fe-Al alloying is a matter of interest because of its technological importance and many applications. Different growth conditions may lead to different results, ie, formation of various phases. These phases may be magnetic or nonmagnetic in nature. Cosputtering of Fe and Al with magnetron-sputtering setup provides us with a good option of alloying and to study the various phase formations. As, yet now researchers studied the alloying through cosputtering process only in oxygen environment, so a study in nonreactive environment was inevitable and interesting. Therefore, the authors went for Fe-Al thin-film synthesis using the magnetron sputtering in argon environment. Hence, this paper discusses the Fe and Al alloy formation in argon environment and annealed the samples at different temperatures for different time durations so as to allow various phase formations. The samples were characterized with grazing incidence X-ray diffraction (GIXRD), grazing incidence X-ray reflectivity (GIXRR), magneto-optical Kerr effect (MOKE), and atomic force microscopy (AFM) techniques so as to study structural, morphological, and magnetic properties. The results confirm that cosputtering provides better chances of alloying and also supports formation of various stable phases in comparison with other available techniques. 相似文献
36.
Vimla Vyas 《Pramana》2008,70(4):731-738
Speeds of sound and densities of three ternary liquid systems namely, toluene + n-heptane + n-hexane (I), cyclohexane + n-heptane + n-hexane (II) and n-hexane + n-heptane + n-decane (III) have been measured as a function of the composition at 298.15 K at atmospheric pressure. The experimental isothermal
compressibility has been evaluated from measured values of speeds of sound and density. The isothermal compressibility of
these mixtures has also been computed theoretically using different models for hard sphere equations of state and Flory’s
statistical theory. Computed values of isothermal compressibility have been compared with experimental findings. A satisfactory
agreement has been observed. The superiority of Flory’s statistical theory has been established quite reasonably over hard
sphere models.
相似文献
37.
38.
Surfaces of simple fcc metals such as Cu with nonzero and unequal Miller indices are intrinsically chiral. Density functional theory (DFT) calculations are a useful way to study the enantiospecific adsorption of small chiral molecules on these chiral metal surfaces. We report DFT calculations of seven chiral molecules on several structurally distinct chiral Cu surfaces. These surfaces include two surfaces with (111)-oriented terraces and one with (100)-oriented terraces. Calculations are also described on a surface that was modified to mimic the surface structures that typically appear on real metal surfaces following thermally driven fluctuations in step edges. Our results provide initial information on how variation in the surface structure of intrinsically chiral metal surfaces can affect the enantiospecific adsorption of small molecules on these surfaces. 相似文献
39.
An Abelian gauge theory describing dynamics of massive spin one bosons is constructed. This is achieved by appending to the Maxwell action, a gauge invariant mass term. The theory is quantised in temporal as well as Lorentz gauge, and the corresponding Hilbert spaces are constructed. In both the gauges, it is found that, the theory respects Lorentz invariance, locality, causality and unitarity. 相似文献
40.