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951.
952.
Geometries and electronic structures of W4 and W clusters were studied by use of density functional methods B3LYP, B3P86, B3PW91, BHLYP, BLYP, and MPW1PW91. The calculated results indicate that the three‐dimensional structure of singlet state with either D2d symmetry (B3LYP, B3P86, B3PW91, BLYP, and MPW1PW91) or C2v symmetry (BHLYP) is the ground state for the W4 cluster. For the W cluster, the doublet state is preferred, and the most stable structure is also 3D with either D2d symmetry (B3LYP, B3PW91, BHLYP, BLYP) or C2v symmetry (B3P86 and MPW1PW91). The calculated electron affinity at B3P86 gives the best performance compared with experiment. For the dissociation channel, W + W3 is suggested to be the possible route for the W4 cluster. For the W cluster, W + W is the most likely route for dissociation, in agreement with experiment. © 2004 Wiley Periodicals, Inc. Int J Quantum Chem, 2005 相似文献
953.
THERMODYNAMIC STUDY OF ADSORPTION OF PHENOLIC COMPOUNDS FROM AQUEOUS SOLUTION BY A WATER-COMPATIBLE HYPERCROSSLINKED POLYMERIC ADSORBENT 总被引:2,自引:0,他引:2
Ai-minLi Hai-suoWu Quan-xingZhang Gen-chengZhang ChaoLong Zheng-haoFei Fu-qiangLiu Jin-longChen 《高分子科学》2004,(3):259-267
Equilibrium data for the adsorption of phenolic compounds, i.e., phenol, p-cresol, p-chlorophenol and p-nitrophenol from aqueous solutions by a water-compatible hypercrosslinked polymeric adsorbent (NJ-8) within temperature range of 283-323 K were obtained and correlated with a Freundlich-type of isotherm equation, so that equilibrium constants KF and n were obtained. The capacities of equilibrium adsorption for all the four phenolic compounds on the NJ-8 from aqueous solutions are around 2 times as high as those of Amberlite XAD-4, which may be attributed to the unusual micropore structure and the partial polarity on the network. The values of the enthalpy (always negative) are indicative of an exothermic process, which manifests the adsorption of all the four phenolic compounds on the two polymeric adsorbents to be a process of physical adsorption. The negative values of free energy change show that the solute is more concentrated on the adsorbent than in the bulk solution. The absolute free energy values of adsorption for NJ-8 are always higher than those for Amberlite XAD-4, which indicates that phenolic compounds are preferentially adsorbed on NJ-8. The negative values of the adsorption entropy are consistent with the restricted mobilities of adsorbed molecules of phenolic compounds as compared with the molecules in solution. The adsorption entropy values of phenolic compounds for NJ-8 are lower than those for Amberlite XAD-4, which means the micropores of NJ-8 require more orderly arranged adsorbate. 相似文献
954.
Theoretical study of the effect of frit quality on chromatography using computational fluid dynamics
Summary Frits at both ends of a chromatographic column, especially for a preparative column, have significant influence on the flow
distribution within the column and thus the column efficiency. However, frits have received little attention from chromatographers
in the past. Here a theoretical study was conducted with the aid of CFD software FLUENT to investigate the effect of frits
on the performance of homogeneous and heterogeneous chromatographic columns. A dimensionless number,FQ, was applied to characterize frit quality. This study visualized how frit quality affects the flow distribution and the concentration
band, the shape of eluted pulse at the colum exit and column efficiency. Simulation results show that the development length
of the flow distribution is related toFQ but has nothing to do with the packing heterogeneity. The curvature of the concentration band in a column depends onFQ and packing quality. This study shows column efficiency can be improved significantly by increasingFQ and/or frit permeability. 相似文献
955.
环己烷中苯甲酰苯胺的双重荧光--分子内电荷转移的直接光谱证据 总被引:2,自引:0,他引:2
自从O Connell等[1]报道苯甲酰苯胺(BA)在EPA玻璃体中异常的长波长荧光发射特性以来, 已有众多学者尝试解释该"异常"荧光的发射态性质[2~12]. Kasha等[2~7]认为长波长荧光是质子转移(PT)和电荷转移(CT)两种激发态发射的叠加, 而Azumaya等[8]则认为发射态只包含分子内扭转电荷转移(TICT)态. 应该指出的是, 在上述研究中, 电荷转移态的指认并无有力的实验事实, 而主要是依据与具有CT双重荧光的对二甲氨基苯甲氰[13,14]的类比. 显然, 有关苯甲酰苯胺的长波长荧光发射态的准确性质仍待实验阐明 相似文献
956.
In order to enhance the
electrogenerative leaching rate of sphalerite reasonably, the basic principle
of generative process was applied to the simultaneous leaching of sphalerite
in the presence of MnO2. It was confirmed by experimental
results that both mental ions and electric energy could be obtained in the
simultaneous electrogenerative leaching process. The leaching cell had the
open circuit potential about 1.0 V, about 2000 C of electric quantity was
obtained, the optimal leaching ratio of Zn2+ and
Mn2+ was 48.5, 39.6% respectively, after electrogenerative
leaching for 11 h. 相似文献
957.
Xinhuan Yan Junqing Sun Yongbin Fang Zhenyuan Xu Wenjing Wang 《Frontiers of Chemistry in China》2006,1(1):41-44
The Pt-Sn-B/carbon nanotubes (CNTs) catalyst was prepared by impregnation-chemical reduction method. Its catalytic performance
was evaluated by liquid-phase hydrogenation of chloronitrobenzene (CNB). The results showed that the catalyst had higher catalytic
performance than common hydrogenation catalysts. The conversion of CNB could reach 99.9%, and the dechlorination of chloroaniline
(CAN) was less than 1.9% when catalyzed by Pt-Sn-B/CNTs and more than 8.0% when catalyzed by common hydrogenation catalysts.
X-ray diffraction and selected area electron diffraction analysis showed that Pt-Sn-B/CNTs had an amorphous alloy structure
that can improve catalytic performance. Transmission electron micrograph image showed that the catalyst particles were highly
distributed on the surface of CNTs. The hydrodechlorination of CNB was mainly affected by the unique structure of CNTs and
the nature of the amorphous metals on the surface of CNTs. The relationship between the interaction of CNTs and amorphous
metals and the catalytic performance of the catalyst is also discussed.
Translated from the Chinese Journal of Catalysis, 2005, 26(3) (in Chinese) 相似文献
958.
959.
960.
A method was developed for the ultra-trace determination of tin by in situ preconcentration in a graphite tube using a flow injection hydride generation technique with on-line ion-exchange separation. The sample was prepared in 2M hydrochloric acid before being passed through an incorporated micro-column packed with a strongly basic anion-exchanger D-201. The tin was retained as its chlorostannate complex and subsequently eluted by de-ionized water into the hydride generation system. The hydride and hydrogen gases evolved were separated from the liquid phase in a gas-liquid separator and transferred into a palladium-coated graphite tube pre-heated to 300 degrees C to collect the analyte, which was later atomized at 2300 degrees C. With the reported system, tin was determined at a sampling frequency of 30/hr with a detection limit (3sigma) of 0.01 mug/l. using 10.7 ml sample. The precision was 1.5% RSD at the 0.5 mug/l. level. The proposed method was applied to the determination of tin in tap water, hair, serum samples and geological reference samples. 相似文献