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71.
72.
The traditional standard stochastic system models, such as the autoregressive (AR), moving average (MA) and autoregressive moving average (ARMA) models, usually assume the Gaussian property for the fluctuation distribution, and the well-known least squares method is applied on the basis of only the linear correlation data. In the actual sound environment system, the stochastic process exhibits various non-Gaussian distributions, and there exist potentially various nonlinear correlations in addition to the linear correlation between input and output time series. Consequently, the system input and output relationship in the actual phenomenon cannot be represented by a simple model. In this study, a prediction method of output response probability for sound environment systems is derived by introducing a correction method based on the stochastic regression and fuzzy inference for simplified standard system models. The proposed method is applied to the actual data in a sound environment system, and the practical usefulness is verified. 相似文献
73.
Dr. Hitoshi Kasai Dr. Tatsuya Murakami Yoshikazu Ikuta Yoshitaka Koseki Dr. Koichi Baba Prof. Hidetoshi Oikawa Prof. Hachiro Nakanishi Dr. Masahiro Okada Mitsuru Shoji Prof. Minoru Ueda Prof. Hiroshi Imahori Prof. Mitsuru Hashida 《Angewandte Chemie (International ed. in English)》2012,51(41):10315-10318
74.
We propose the thermodynamic integration along a spatial reaction coordinate using the molecular dynamics simulation combined with the three-dimensional reference interaction site model theory. This method provides a free energy calculation in solution along the reaction coordinate defined by the Cartesian coordinates of the solute atoms. The proposed method is based on the blue moon algorithm which can, in principle, handle any reaction coordinate as far as it is defined by the solute atom positions. In this article, we apply the present method to the complex formation process of the crown ether 18-Crown-6 (18C6) with the potassium ion in an aqueous solution. The separation between the geometric centers of these two molecules is taken to be the reaction coordinate for this system. The potential of mean force (PMF) becomes the maximum at the separation between the molecular centers being ~4 A?, which can be identified as the free energy barrier in the process of the molecular recognition. In a separation further than the free energy barrier, the PMF is slightly reduced to exhibit a plateau. In the region closer than the free energy barrier, approach of the potassium ion to the center of 18C6 also decreases the PMF. When the potassium ion is accommodated at the center of 18C6, the free energy is lower by -5.7 ± 0.7 kcal/mol than that at the above mentioned plateau or converged state. By comparing the results with those from the free energy calculation along the coupling parameters obtained in our previous paper [T. Miyata, Y. Ikuta, and F. Hirata, J. Chem. Phys. 133, 044114 (2010)], it is found that the effective interaction in water between 18C6 and the potassium ion vanishes beyond the molecular-center-separation of 10 A?. Furthermore, the conformation of 18C6 is found to be significantly changed depending upon the 18C6-K(+) distance. A proper conformational sampling and an accurate solvent treatment are crucial for realizing the accurate PMF, and we believe that the proposed method is useful to evaluate the PMF in a solution. A discussion upon the PMF in terms of the three-dimensional distribution function for the solvent is also presented. 相似文献
75.
76.
Osamu Urakawa Hiroyoshi Ikuta Shogo Nobukawa Toshiyuki Shikata 《Journal of polymer science. Part A, Polymer chemistry》2008,46(23):2556-2565
Thermal concentration fluctuation in the blends of deuterated poly(ethylene oxide) (dPEO) and poly(vinyl acetate-co-vinyl alcohol) [P(VAc-VOH)] with various VOH contents fOH were examined by small angle neutron scattering techniques at a fixed blend composition, dPEO/P(VAc-VOH) = 20/80 which is close to the critical composition. Blends at the highest fOH (=0.35) showed a non-Lorentzian scattering profile: specifically the scattering intensities at the low q (angle) region were suppressed compared to those expected from the random phase approximation (RPA) theory. However, for the blends at lower fOH (≤0.28), the profiles could be represented by the RPA. Using the RPA we determined effective values of the Flory-Huggins interaction parameter χeff as a function of fOH (=0–0.28). The χeff showed the minimum around fOH = 0.1–0.18 meaning the highest miscibility of the blend at these fOH. On the basis of the random copolymer theory, we evaluated the three interaction parameters χAc–EO, χEO–OH, and χAc–OH separately from the χeff(fOH) and found the order of magnitude; χAc–EO < 0 < χEO–OH < χAc–OH. The largest positive χAc–OH showing intrachain interaction in the P(VAc-VOH) copolymer was concluded to be the origin of the enhanced miscibility at around fOH = 0.1–0.18. On the basis of the Coleman and Painter's theory, the effects of hydrogen bonding on these three χA-B were discussed. © 2008 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 46: 2556–2565, 2008 相似文献
77.
78.
The localized vibrational modes of Be in ZnS and ZnSe are observed by using the infrared absorption and Raman scattering. The concentration dependent shift of local mode line is found in ZnS: Be. For these systems, anharmonic potential constants are calculated up to the 4th order. Fundamental local mode of ZnTe: Be is also measured. 相似文献
79.
The validity and utility of the backscattering correction factors obtained from Monte Carlo calculations for quantitative analysis by Auger electron spectroscopy (AES) were examined through practical quantification of surface concentrations of binary alloys. Quantifications were attempted, first, to access the surface composition of a sputter-deposited NiPt layer, which is probably the most appropriate test-sample with known surface composition for surface analysis. The quantification by AES has led to the result that the surface composition of the layer agrees well with the bulk composition of the sputtered NiPt alloy, as expected. The composition of a sputtered AuCu alloy surface was, then, examined according to the same correction procedure as for the NiPt layer, leading to the confirmation that no preferential sputtering is observed for AuCu alloys by AES as Färber et al. reported. 相似文献
80.