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41.
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Molecular dynamics simulations of pure water at the liquid-vapor interface are performed using direct simulation of interfaces in a liquid slab geometry. The effect of intramolecular flexibility on coexisting densities and surface tension is analyzed. The dipole moment profile across the liquid-vapor interface shows different values for the liquid and vapor phases. The flexible model is a polarizable model. This effect is minor for liquid densities and is large for surface tension. The liquid densities increase from 2% at 300 K to 9% at 550 K when the force field is changed from a fully rigid simple point charge extended (SPCE) model to that of a fully flexible model with the same intermolecular interaction parameters. The increases in surface tension at both temperatures are around 11% and 36%, respectively. The calculated properties of the flexible models are closer to the experimental data than those of the rigid SPCE. The effect of the maximum number of reciprocal vectors (h(z) (max)) and the surface area on the calculated properties at 300 K is also analyzed. The coexiting densities are not sensitive to those variables. The surface tension fluctuates with h(z) (max) with an amplitude larger than 10 mN m(-1). The effect of using small interfacial areas is slightly larger than the error in the simulations. 相似文献
43.
研究了铁(Ⅲ)和钼(Ⅵ)与邻苯二酚在pH 6.20 微酸性介质中反应生成的有色配合物与717型强碱性阴离子交换树脂的交换吸附,探讨了树脂相分光光度法同时测定铁(Ⅲ)和钼(Ⅵ)的实验条件。铁(Ⅲ)和钼(Ⅵ)树脂相有色配合物的最大吸收波长分别为520 nm 和400 nm ,表观摩尔吸光系数ε为4.1×104 L/(m ol·cm )和9.0×104 L/(m ol·cm ),符合Beer定律的范围为0~2.2 m g·L- 1和0~1.6 m g·L- 1。此法用于地下水中微量铁和钼的测定,相对标准偏差为3.3 % 和3.2 % 。 相似文献
44.
M. Judith Percino Víctor M. Chapela Manuel Salmón Rubén A. Toscano 《Journal of chemical crystallography》2000,30(6):385-388
We have isolated, by crystallization, the intermediate, 1-phenyl-2-(4-pyridyl)ethanol, from the condensation reaction of 4-methylpyridine with benzaldehyde in which the aim was to obtain the model compound 4-styrylpyridine in absence of a condensing agent. Single crystal X-ray analysis shows the formation of an intermolecular hydrogen bond O–H···N between the nitrogen atom of a pyridine group and the oxygen atom of the OH of the neighboring molecule, which helps to stabilize the crystal structure. Crystal structure determination clearly revealed that the solid is chiral and racemic, as expected. The title compound crystallizes in an orthorhombic system with a space group Pna21 with two pairs of R and S enantiomers in each crystal cell (a = 15.591(1) Å, b = 12.691(1) Å, and c = 5.589(1) Å). Spectroscopic NMR data gave evidence that the isolated compound is actually the alcohol just before the dehydration process that yields the double bond of the 4-styrylpyridine. 相似文献
45.
The unexpected intermediate 1-phenyl-2-(4-pyridyl)ethanol or 4-[2-(1-hydroxy-1-phenyl)ethyl]pyridine was isolated from the
condensation reaction of 4-methylpyridine with benzaldehyde to form the model compound 4-styrylpyridine in the absence of
a condensing agent.
Spectroscopic data (NMR, IR and UV-VIS) gave evidence that the isolated compound is actually the alcohol just before the dehydration
which yields the double bond of the 4-styrylpyridine and the structure was confirmed by single-crystal x-ray analysis. The
isolation method from the reaction mixture was difficult at first, but now a 10% yield has been obtained, not only in powder
form but as crystals good enough for R-X structural analysis. 相似文献
46.
47.
José Bonilla-Cruz Laura Caballero Martha Albores-Velasco Enrique Saldívar-Guerra Judith Percino Víctor Chapela 《Macromolecular Symposia》2007,248(1):132-140
Recently we reported an experimental and theoretical (simulation) investigation on the mechanism of the induction period and the initial polymerization stages in the nitroxide mediated autopolymerization of styrene. In this paper we extend some of the results presented there and perform preliminary induction period experiments for the study of the mechanism and kinetics of the spontaneous copolymerization of styrene (S) and maleic anhydride (MA) in the presence of TEMPO and 4-OH-TEMPO. With even small amounts of MA (2% wt) the induction period is dramatically reduced by a factor of about 20 in comparison with the nitroxide-mediated styrene autopolymerization at 120 °C. Our results suggest that the initiation mechanism involves a first step of reaction between S and MA. We speculate that this reaction is a Diels-Alder cycloaddition followed by hydrogen abstraction through a monomer or TEMPO assisted homolysis to form a radical pair (monomer case) or a single radical (TEMPO case), which either initiates polymerization or is trapped by TEMPO depending on the conditions. Hall and Padias have studied similar electron donor-acceptor co-monomer pairs and favor the formation of a tetramethylene diradical as the initiating species for spontaneous copolymerization. In any case, the rate-limiting step would be the initial reaction of S and MA. These induction experiments allow us to obtain an initial estimate of the order of magnitude for the kinetic constant of the rate-limiting step, as 10−6 Lmol−1s−1. 相似文献
48.
49.
利用有限域上奇异伪辛几何构作了一个新的具有仲裁的认证码,计算了这个码的参数,当发方编码规则和收方解码规则按等概率分布选取时,计算出各种攻击成功的概率. 相似文献
50.