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11.
Chikashi Shinagawa Yusuke Morikawa Shin-ichi Nishimura Hiroshi Ushiyama Atsuo Yamada Koichi Yamashita 《Journal of computational chemistry》2019,40(1):237-246
Na2FePO4F is a promising cathode material for a Na-ion battery because of its high electronic capacity and good cycle performance. In this work, first principle calculations combined with cluster expansion and the Monte Carlo method have been applied to analyze the charge and discharge processes of Na2FePO4F by examining the voltage curve and the phase diagram. As a result of the density functional theory calculation and experimental verification with structural analysis, we found that the most stable structure of Na1.5FePO4F has the P21/b11 space group, which has not been reported to date. The estimated voltage curve has two clear plateaus caused by the two-phase structure composed of P21/b11 Na1.5FePO4F and Pbcn Na2FePO4F or Na1FePO4F and separated along the c-axis direction. The phase diagram shows the stability of the phase-separated structure. Considering that Na2FePO4F has diffusion paths in the a- and c-axis directions, Na2FePO4F has both innerphase and interphase diffusion paths. We suggest that the stable two-phase structure and the diffusion paths to both the innerphase and interphases are a key for the very clear plateau. We challenge to simulate a nonequilibrium state at high rate discharge with high temperature by introducing a coordinate-dependent chemical potential. The simulation shows agreement with the experimental discharge curve on the disappearance of the two plateaus. © 2018 Wiley Periodicals, Inc. 相似文献
12.
Atsuo Yamada Kazuyuki Saka Makiko Uehara Sou Taminato Ryoji Kanno Fabrice Mauvy Claude Grenier 《Electrochemistry communications》2010,12(12):1690-1693
Electrode–electrolyte hetero-epitaxial systems for solid oxide fuel cells (SOFCs) with two different configuration of Nd2NiO4 + δ(110)//YSZ(100) and Nd2NiO4 + δ(100)//YSZ(110) were successfully fabricated by pulsed laser deposition. Thin films of Nd2NiO4 + δ approximately 20 nm thick were grown on a commercial single crystal of YSZ. The preferred two-dimensional diffusion paths of the oxide ions were perpendicular to the substrate for both configurations and showed oxygen reduction capability different from each other. This opens up new research direction focusing on the details of anisotropic catalytic activity of SOFC cathode depending on the crystalline surface. 相似文献
13.
Suenaga Yuma Kawano Hiroaki Takamatsu Toshihiro Matsumura Yuriko Ito Norihiko Iwasawa Atsuo Okino Akitoshi 《Plasma Chemistry and Plasma Processing》2022,42(3):575-586
Plasma Chemistry and Plasma Processing - Atmospheric low-temperature plasma has received attention for application in disinfection methods. In this study, we develop a plasma bubbling method as a... 相似文献
14.
Liquid crystal induced circular dichroism (LCICD) measurements were made to investigate the pretransitional phenomena in the SA phase just above the SA-S*C and SA-S*CA phase transitions of both the first and the second order. The pretransitional LCICD in SA was observed in the second order phase transition to S*c and S*cA, suggesting the existence of a dynamic helical structure in SA. Such behaviour disappears when the transition is of the first order. It seems that the handedness of the dynamic helix in SA is the same as that in S*c even when the lower temperature phase is S*cA. This is explained as a result of a dominant contribution of ferroelectric soft mode. 相似文献
15.
Makoto Nagai Atsuo Nishioka 《Journal of polymer science. Part A, Polymer chemistry》1968,6(6):1655-1660
The NMR spectra of stereoblock poly(methyl methacrylate) in several solvents were measured. It is concluded from the following experimental results that the solute–solvent complexes are formed in benzene solution: the chemical shifts measured in C6H6 go to a lower field than do those in CDCl3, except those of the ester methyl group, which splits into three resonances, and the shifts in the aromatic solvents are so different from those in the aliphatic solvents that Buckingham's theory cannot be applied to the results. The analysis of the temperature dependence of the chemical shifts of PMMA in benzene solution gave the heat of formation of the complex: ΔH = 2.8 ± 0.5 kcal./mole. 相似文献
16.
Reliability of mean transit time obtained using perfusion-weighted MR imaging; comparison with positron emission tomography 总被引:2,自引:0,他引:2
Mihara F Kuwabara Y Tanaka A Yoshiura T Sasaki M Yoshida T Masuda K Matsushima T 《Magnetic resonance imaging》2003,21(1):33-39
The purpose of this project was to assess the reliability of the cerebral mean transit time (MTT) obtained using perfusion-weighted MR imaging by comparing it with the MTT obtained when performing positron emission tomography (PET). Ten patients with chronic occlusive cerebrovascular disease were investigated. They had either unilateral internal carotid artery occlusion or middle cerebral artery occlusion. The regions-of-interest were placed in non-infarcted areas within the territory of the middle cerebral artery on the affected side. Control regions-of-interest were placed in mirrored regions of the contralateral side. Linear regression analyses were performed using the parameters of the MTT obtained with perfusion-weighted MR imaging and the MTT, cerebral blood flow, vascular reactivity, and oxygen extraction fraction obtained with PET. The respective MTTs of the affected and non-affected sides obtained with perfusion-weighted MR imaging versus those with PET were 7.3 +/- 2.2 s and 6.0 +/- 1.2 s versus 8.2 +/- 3.0 s and 6.4 +/- 1.7 s. The MTT obtained using perfusion-weighted MR imaging and PET demonstrated statistically significant correlation (r = 0.87, p < 0.0001). The MTT obtained with perfusion-weighted MR imaging correlated statistically with cerebral blood flow (r = -0.74, p < 0.001), vascular reactivity (r = -0.73, p < 0.001) and oxygen extraction fraction (r = 0.61, p < 0.01). Similarly, the MTT obtained using PET statistically correlated with cerebral blood flow (r = -0.78, p < 0.0001), vascular reactivity (r = -0.51, p < 0.05) and oxygen extraction fraction (r = 0.68, p < 0.01). The reliability of the MTT obtained using perfusion-weighted MR imaging appears to be approximately equal to that obtained with positron emission tomography. 相似文献
17.
Shirokawa S Kamiyama M Nakamura T Okada M Nakazaki A Hosokawa S Kobayashi S 《Journal of the American Chemical Society》2004,126(42):13604-13605
A highly regio- and diastereoselective TiCl4-mediated vinylogous Mukaiyama aldol reaction using the chiral vinylketene silyl N,O-acetal has been developed. The present vinylogous Mukaiyama aldol reaction provides a unique and effective means of controlling remote asymmetric induction. The methyl group at the alpha-position is important in achieving a high level of stereoselectivity. From a synthetic point of view, this methodology can provide a one-step construction of delta-hydroxy-alpha,gamma-dimethyl-alpha,beta-unsaturated carbonyl unit that is seen in many natural polyketide products. 相似文献
18.
The local molecular orientation in the electroclinic effect of the chiral smectic A phase in a surface-stabilised cell has been determined using a time-resolved synchrotron X-ray microbeam diffraction technique. Space- and time-resolved X-ray wide-angle halo scattering under an electric field reveals the static and dynamic intralayer molecular orientation. The molecular orientation varies spatially in accordance with the stripe texture and is dependent on the applied voltage. It has been found that the deviation of the molecular orientation from the rubbing direction depends strongly on the sample history. The relation between the apparent molecular orientation and the layer structure is discussed. 相似文献
19.
20.
Atsuo Nakazaki 《Tetrahedron》2006,62(26):6264-6271
The stereoselective total syntheses of (±)-α-vetispirene, (±)-hinesol, and (±)-β-vetivone were accomplished based on a Claisen rearrangement in an alkenyl bicyclic dihydropyran system. The most striking feature of this approach is that the Claisen rearrangement of bicyclic dihydropyran proceeds stereoselectively to provide a multi-functionalized spiro[4.5]decane, which is an efficient precursor for the synthesis of the vetivane sesquiterpenes. 相似文献