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1.
Dy doping and carbon coating are adopted to synthesize a LiFePO4 cathode material in a simple solution environment. The samples were characterized by X‐ray diffraction (XRD) and scanning electron microscopy (SEM). Their electrochemical properties were investigated by cyclic voltammetry (CV) and galvanostatic charge‐discharge tests. An initial discharge capacity of 153 mAh/g was achieved for the LiDy0.02Fe0.98PO4/C composite cathode with a rate of 0.1 C. In addition the electronic conductivity of Dy doped LiFePO4/C was enhanced to 1.9 × 10?2 Scm?1. The results suggest that the improvement of the electrochemical properties are attributed to the dysprosium doping and carbon coating which facilitates the phase transformation between triphylite and heterosite during cycling. XRD data indicate that doping did not destroy the lattice structure of LiFePO4. To evaluate the effect of Dy substitution, cyclic voltammetry was used at room temperature. prepared. From Cv measurement a more symmetric curve with smaller interval between the cathodic and anodic peak current was obtained by Dy substitution. This denoted a decreasing of polarization with Dy substitution, which illustrated an enhancement of electrochemical performances.  相似文献   
2.
Density Functional Theory employing hybrid and M06 functionals in combination with three different basis sets is used to calculate the ground state of a cage like (ZnO)12 nanocluster which has been consistently reported as the more stable cluster for its particular size. B3LYP and B3PW91 hybrid functionals combined with 6‐31+G*, Lanl2dz and SDD basis sets are employed to treat the ZnO molecular system. Alternatively, three M06 functionals in combination with three basis sets are employed in the nanostructure calculations. Results obtained by treating ZnO sodalite cage nanocluster with M06 functionals demonstrated comparable quality to results obtained with hybrid functionals. Within this study, efficient theoretical DFT methods with the widely known hybrid and the recently created M06 meta‐hybrid functionals are employed to study nanostructured ZnO. Our resulting parameters provide a fresh approach performance wise on the different theoretical methods to treat transition metal nanostructures, particularly, ZnO nanoclusters geometry and electronic structure.  相似文献   
3.

Sugammadex, a new modified gamma cyclodextrin, reverses the neuromuscular blockage induced by rocuronium by forming a strong complex with this muscle relaxant. To evaluate possible interactions with potentially co-administered drugs, interactions between sugammadex and penicillins were investigated using the affinity capillary electrophoresis method for the first time. Capillary electrophoresis coupled to an ultra violet detector was used as an analytical device for the analysis and detection of cyclodextrin inclusion complexes. Changes in the effective mobility of guest drugs (amoxicillin, ampicillin, oxacillin, dicloxacillin and azlocillin) were correlated with the increasing concentration of host molecules in background electrolyte, and successfully fitted into a non-linear curve equation; assuming 1:1 stoichiometric interaction. The calculated association constants (K a) were: 383.44, 184.54, 265.34 and 95.06 M−1 for amoxicillin, ampicillin, oxacillin and dicloxacillin, respectively. No complex formation with sugammadex could be detected for both penicillin G and piperacillin. The difference in the chemical structure of the penicillins, especially in the (R) side chains, is suggested to be responsible for the variety of binding strength between penicillins and sugammadex. The displacement study demonstrated that interactions between sugammadex and co-administered penicillins could reduce the pharmacological effects of both.

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4.

The retention of aliphatic hydrocarbons with polar groups has been compared in respect to the separation selectivity changes in reversed-phase high-performance liquid chromatography with C18 stationary phase type and binary water eluent composed of methanol, acetonitrile, or tetrahydrofuran as modifiers. The changes in separation selectivity when one modifier is replaced by another in the eluent is explained, taking into consideration molecular interactions of the solutes with components of the stationary phase region, i.e., extracted modifier, and ordering of the stationary phase by the modifier.

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5.
Geometry and energetics of low energy conformers of sodium dihydrogen triacetate (SDHTA) and its anion are studied using density functional theory (DFT) at the Becke, Lee‐Yang‐Parr hybrid functional (BLYP) and Becke, three‐parameter, Lee‐Yang‐Parr hybrid functional (B3LYP) levels. For both cases, two structures of comparable energy are found, which have different symmetry with respect to the two hydrogen bonds (HBs). DFT‐based Born–Oppenheimer molecular dynamics simulations are performed for SDHTA, which show that both structures are visited at room temperature conditions. The trajectory analysis further reveals that the two HBs behave anticooperative, that is, on average elongation of one HB is accompanied by a compression of the other one. This is in accord with nuclear magnetic resonance (NMR) experimental studies for a similar counter ion–dihydrogen triacetate complex. © 2012 Wiley Periodicals, Inc.  相似文献   
6.
An integrated gas chromatographic system has been successfully developed and implemented for the measurement of oxygen, nitrogen, carbon monoxide, carbon dioxide and light hydrocarbons in one single analysis. These analytes are frequently encountered in critical industrial petrochemical and chemical processes like catalytic cracking of naphtha or diesel fuel to lighter components used in gasoline. The system employs a practical, effective configuration consisting of two three-port planar microfluidic devices in series with each other, having built-in fluidic gates, and a mid-point pressure source. The use of planar microfluidic devices offers intangible advantages like in-oven switching with no mechanical moving parts, an inert sample flow path, and a leak-free operation even with multiple thermal cycles. In this way, necessary features such as selectivity enhancement, column isolation, column back-flushing, and improved system cleanliness were realized. Porous layer open tubular capillary columns were employed for the separation of hydrocarbons followed by flame ionization detection. After separation has occurred, carbon monoxide and carbon dioxide were converted to methane with the use of a nickel-based methanizer for detection with flame ionization. Flow modulated thermal conductivity detection was employed to measure oxygen and nitrogen. Separation of all the target analytes was achieved in one single analysis of less than 12 min. Reproducibility of retention times for all compounds were found to be less than 0.1% (n = 20). Reproducibility of area counts at two levels, namely 100 ppmv and 1000 ppmv over a period of two days were found to be less than 5.5% (n = 20). Oxygen and nitrogen were found to be linear over a range from 20 ppmv to 10,000 ppmv with correlation coefficients of at least 0.998 and detection limits of less than 10 ppmv. Hydrocarbons of interest were found to be linear over a range from 200 ppbv to 1000 ppmv with correlation coefficients of greater than 0.999 and detection limits of less than 100 ppbv.  相似文献   
7.
The title compounds 5a , 5b , 5c , 5d , 5e , 5f , 5g , 5h and 6a , 6b , 6c , 6d , 6e , 6f , 6g , 6h have been synthesized from β‐diketones and chromones, respectively, having 5‐methyl‐3‐phenylisoxazole moiety. Substituted 2‐acetylphenyl 5‐methyl‐3‐phenylisoxazole‐4‐carboxylate 3a , 3b , 3c , 3d , 3e , 3f , 3g , 3h were converted into 1‐(2‐hydroxyphenyl)‐3‐(5‐methyl‐3‐phenylisoxazole‐4‐yl)propane‐1,3‐dione 4a , 4b , 4c , 4d , 4e , 4f , 4g , 4h by Baker–Venketaraman transformation. Further, the cyclodehydration of diketone 4a , 4b , 4c , 4d , 4e , 4f , 4g , 4h with glacial acetic acid in conc. HCl at reflux gave corresponding substituted 2‐(5‐methyl‐3‐phenylisoxazole‐4‐yl)‐4H‐chromen‐4‐one 5a , 5b , 5c , 5d , 5e , 5f , 5g , 5h . The corresponding 5a , 5b , 5c , 5d , 5e , 5f , 5g , 5h react with hydrazine hydrate in presence of glacial acetic acid in ethanol at reflux to furnish 2‐(5‐5(5‐methyl‐3‐phenylisoxazole‐4‐yl)‐1H‐pyrazole‐3‐yl)phenol 6a , 6b , 6c , 6d , 6e , 6f , 6g , 6h . The structures of all newly synthesized compounds have been confirmed by IR, 1H NMR, mass spectral data, as well as elemental analysis. The synthesized compounds have been screened for their antimicrobial activity. Some of the compounds show better antimicrobial activity as compared with the reference drugs Streptomycin, Ampicillin, Gentamycin, Cefixime, and Ketoconazole.  相似文献   
8.
The starting N‐(2‐pyridyl)‐6‐methyl‐4‐phenyl‐2‐thioxo‐1,2,3,4‐tetrahydropyrimidine‐5‐carboxamide ( 4 ) was used as a key intermediate for the synthesis of new 1,2,3,4‐tetrahydropyrimidine‐2‐thione and their thiazolo[3,2‐a]pyrimidine, thiazino and benzothiazipen derivatives. The reaction of 4 with haloketones in ethanol catalyzed by base afforded the corresponding thiophenopyrimidine and pyrimidothiazipine derivatives 5 , 6 , 7 , 8 , 9 , 10 . Methylation and formylation of 4 led to the pyrimidine derivatives 15 and 16 , respectively. The preventative compounds were established on the basis of elemental and spectral data.  相似文献   
9.
An improved method for the synthesis of some new dihydropyrimidines from aromatic aldehydes, 1,3‐dicarbonyl compounds, and thiourea with significant enhancement in reaction rates, short reaction time (4–6 h), good to excellent yields (70–93%), and ambient temperature using molecular iodine as catalyst is described. The biological evaluation revealed that the newly synthesized compounds 4a , 4b , 4c , 4d , 4e , 4f , 4g , 4h , 4i , 4j and 7a , 7b , 7c , 7d , 7e , 7f , 7g , 7h , 7i , 7j exhibited good antimicrobial activity and moderate antimycobacterial activity against Mycobacterium tuberculosis H37RV.  相似文献   
10.
Various 2‐formylazoles underwent CuI/sparteine‐catalyzed annulation with 1‐substituted‐4‐iodo‐5‐aminopyrazoles to produce four new heterocyclic ring systems. The reaction was demonstrated for 2‐formylpyrroles, 2‐formylindoles, 2‐formylimidazole, and 3‐methyl‐5‐formylpyrazole. 3‐Substitution of the iodopyrazole was tolerated.  相似文献   
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