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31.
32.
Yu-jie Zhao You-sheng Zhan Li Li Xin Li Xiang-yu Lian Pei Huang Liu-si Sheng Jun Chen 《化学物理学报(中文版)》2017,30(3):303-311
The photoionization and dissociation photoionization of toluene have been studied using quantum chemistry methods.The geometries and frequencies of the reactants,transition states and products have been performed at B3LYP/6-311++G (d,p) level,and single-point energy calculations for all the stationary points were carried out at DFT calculations of the optimized structures with the G3B3 level.The ionization energies of toluene and the appearance energies for major fragment ions,C7H7+,C6H5+,C5H6+,C5H5+,are determined to be 8.90,11.15 or 11.03,12.72,13.69,16.28 eV,respectively,which are all in good agreement with published experimental data.With the help of available published experimental data and theoretical results,four dissociative photoionization channels have been proposed:C7H7++H,C6H5++CH3,C5H6++C2H2,C5H5++C2H2+H.Transition structures and intermediates for those isomerization processes are determined in this work.Especially,the structures of C5H6+ and C5H5+ produced by dissociative photoionization of toluene have been defined as chain structure in this work with theoretical calculations. 相似文献
33.
Jos E. F. Rubio Jesús M. Arsuaga Mercedes Taravillo Valentín G. Baonza Mercedes Cceres 《Experimental Thermal and Fluid Science》2004,28(8):511-891
Measurements of the refractive index from 288 to 318 K at five fixed wavelengths, from 656.3 to 404.7 nm, are reported for benzene, toluene (methylbenzene), o-xylene (1,2-dimethylbenzene), m-xylene (1,3-dimethylbenzene), and p-xylene (1,4-dimethylbenzene). We also report the temperature and wavelength dependencies of the refractive index obtained from a least-squares routine. The agreement between the measured and calculated refractive indices lies within the experimental uncertainty. 相似文献
34.
(Liquid + liquid) equilibrium (LLE) studies for the extraction of aromatics from alkanes present in the petroleum fractions are important to develop theoretical/semiempirical (liquid + liquid) equilibrium models, which are used in the design of extraction processes. In this work, the ionic liquid 1-ethyl-3-methylimidazolium methylsulfate, [EMim][MSO4], was evaluated as potential solvent for the separation of toluene from heptane and cyclohexane. The LLE data for the quaternary system {heptane (1) + cyclohexane (2) + toluene (3) + [EMim][MSO4] (4)} were experimentally determined at T = 298.15 K and atmospheric pressure. Moreover, the LLE data for the ternary systems {heptane or cyclohexane (1) + toluene (2) + [EMim][MSO4] (3)} were also determined. Solute distribution ratios and selectivities were calculated and analysed in order to evaluate the capability of the ionic liquid to accomplish the separation target. A comparison between the solute distribution ratios and selectivities for the quaternary and the ternary systems was also made. Finally, the experimental tie-line data were correlated with the NRTL model. 相似文献
35.
Trichloroethylene (TCE) is a toxic, recalcitrant groundwater pollutant. TCE-degrading microorganisms were isolated from various environments. The aerobic bacteria isolated from toluene- and tryptophan-containing media were Pseudomonas sp. strain ASA86 and Burkholderia sp. strain TAM17, respectively; these are necessary for inducing TCE biodegradation in a selective medium. The half-degradation time of TCE to a concentration of 1 mg/L was 18 h for strain ASA86 and 7 days for strain TAM17. While identifying toluene/TCE degradation genes, we found that in strain ASA86, the gene was the same as the todC1 gene product encoding toluene dioxygenase identified in Pseudomonas putida F1, and that in strain TAM17, the gene was similar to the tecA1 gene product encoding chlorobenzene dioxygenase identified in Burkholderia sp. PS12. A novel TCE biosensor was developed using strain ASA86 as the inducer of toluene under aerobic conditions. The TCE biosensor exhibited a linear relationship below 3 ppm TCE. Detection limit of the biosensor was 0.05 ppm TCE. The response time of the biosensor was less than 10 min. The biosensor response displayed a constant level during a 2 day period. The TCE biosensor displayed sufficient sensitivity for monitoring TCE in environmental systems. 相似文献
36.
García Pinto C Herrero Martín S Pérez Pavón JL Moreno Cordero B 《Analytica chimica acta》2011,(1):129-136
A method based on simplified QuEChERS (Quick, Easy, Cheap, Effective, Rugged and Safe) extraction followed by large-injection volume-fast gas chromatography and mass spectrometry detection has been developed for the determination of trihalomethanes (chloroform, bromodichloromethane, dibromochloromethane and bromoform) and BTEX (benzene, toluene, ethylbenzene and xylenes) in soil samples.The simplified version of QuEChERS used meets the requirements of the “green chemistry” and provides reliable results with high sample throughput, low solvent consumption, little labour and the use of materials commonly employed in laboratories. The GC device used is equipped with a programmable temperature vaporizer (PTV), with a liner packed with Tenax-TA®. Using the solvent-vent mode, the PTV allows the injection of large volumes of sample, affording an improvement in the sensitivity of the method. The chromatographic conditions used here allowed the separation of the compounds in less than 5.50 min. Good linearity was obtained for all the target compounds, with highly satisfactory repeatability and reproducibility values. The limits of detection were in the 0.2 to 15 μg kg−1 range. The method was validated by the analysis of two certified reference materials. 相似文献
37.
THE ADSORPTION BEHAVIORS OF TOLUENE ON HYPERCROSSLINKED RESINS 总被引:1,自引:0,他引:1
WANG Jingping FEI Zhenghao TANG Shuhe Jiangsu Provincial Key Laboratory of Coastal Wetland Bioresources Environmental Protection Yancheng Teachers College The Institute of Application Chemistry Environmental Engineering Yancheng City Jiangsu Province P. R. China 《Chinese Journal of Reactive Polymers》2005,(Z1)
1. INTRODUCTION Toluene has been widely used for many industrial purposes. Owing to their toxicity and recalcitrance, the presence of toluene in the natural environment, especially in the groundwater, has been a great concern. The removal of toluene is of… 相似文献
38.
Contribution of UV light to the decomposition of toluene in dielectric barrier discharge plasma/photocatalysis system 总被引:1,自引:0,他引:1
Hai Bao Huang Dai Qi Ye Ming Li Fu Fa Da Feng 《Plasma Chemistry and Plasma Processing》2007,27(5):577-588
The contribution of UV light from plasma and an external UV lamp to the decomposition of toluene in a dielectric barrier discharge
(DBD) plasma/UV system, as well as in a plasma/photocatalysis system was investigated. It was found that UV light from the
DBD reactor was very weak. Its contribution to the removal of toluene in the plasma/photocatalysis system could be ignored.
Whereas, the introduction of external UV light to the plasma significantly improves the removal efficiency of toluene by 20%.
The removal efficiency of toluene in the plasma/photocatalysis system increased about 22% and 16% when compared with a plasma
only system and plasma driven photocatalyst system, respectively. The increased toluene removal efficiency was mostly attributed
to the contribution of the synergy between plasma and UV light, but not to the synergy between plasma and photocatalysis.
The synergetic effect between plasma and photocatalysis was not significant. 相似文献
39.
Pt/Eu2O3-CeO2 materials with different Eu concentrations were prepared and applied to toluene destruction, and the remarkable promotion impact of EuOx on Pt/CeO2 can be observed. The characterization results reveal that the presence of EuOx significantly enhances the redox property, lattice O concentration, and Ce3+ ratio of the Pt/CeO2 material, which facilitates the dispersion and activity of Pt active sites and thus accelerates the decomposition process of toluene. Among all catalysts, a sample with an Eu content of 2.5 at.% (Pt/EC-2.5) possesses the best catalytic activity with 0.09 vol% of toluene completely destructed at 200 °C under a relatively high GHSV of 50000 h?1. The possible reaction pathway and mechanism of toluene combustion over Pt/Eu2O3-CeO2 samples are presented according to in-situ DRIFTS, which confirms that the toluene oxidation process obeys the Mars-van Krevelen mechanism with aldehydes and ketones as primary organic intermediates. 相似文献
40.
《Tetrahedron》2018,74(36):4754-4760
The host potential of two closely-related compounds, TETROL [(+)-(2R,3R)-1,1–4,4-tetraphenylbutane-1,2,3,4-tetraol] and DMT [(−)-(2R,3R)-2,3-dimethoxy-1,1,4,4-tetraphenylbutane-1,4-diol], were compared when recrystallized from two different classes of guests, namely toluene, ethylbenzene, cumene and aniline, N-methylaniline, N,N-dimethylaniline. TETROL formed complexes with only aniline and N-methylaniline (host:guest ratios, 2:3 and 2:4), while DMT included all six guests with a consistent ratio (2:1). Aniline competition experiments showed that TETROL preferred aniline (67%), followed by N-methyl- (29%) and N,N-dimethyl- (4%) aniline; surprisingly, this order was exactly reversed for DMT [N,N-dimethylaniline (62%) > N-methylaniline (32%) > aniline (6%)]. Crystal diffraction analyses revealed that TETROL formed stabilizing hydrogen bonds with guests, behaving as both donor and, for the first time, acceptor (in 2TETROL∙4N-methylaniline). DMT did not form bonds of this type with any guests. Furthermore, the host packing was isostructural for all DMT complexes but was guest-dependent for TETROL. Thermal analyses showed that complex stabilities correlated precisely with the host preferences. 相似文献