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71.
Krati Joshi 《Molecular physics》2015,113(19-20):2980-2991
Finite-temperature behaviour of a hollow golden cage (HGC) plays a crucialrole in its potential applications as a catalyst, drug delivery agent, contrasting agent and so on. This physico-chemical property of HGCs is not well understood so far. In that context, Born–Oppenheimer molecular dynamics (BOMD) simulations are performed on a well-known ‘free-standing’ HGC. The cluster considered in this study is the ground state Au18 cluster (a cage with a diameter of about >5.5 Å). The results thus obtained are compared with the BOMD simulation results reported earlier on Au32 icosahedron cage, a conformation with a diameter of nearly. The sphericity of both the clusters is studied using a shape deformation parameter as a function of time and temperature. These results are supplemented by radial distribution function at various temperatures. The observations and analysis of results indicate that, both the clusters retain an HGC conformation from 300 to 400 K, admitting structural fluxionality by the Au18 cluster. Remarkably, the Au18 cluster is able to maintain its hollowness and sphericity up to a high temperature of 1000 K. Underlying structural and electronic properties influencing the individualistic behaviour of cages are highlighted. Composition of the frontier molecular orbitals and the charge distribution play a crucial role in the finite-temperature behaviour of the Au cages. The conclusions are supplemented by supporting calculations on another degenerate ground state Au18 hollow cage and a well-known pyramidal Au18 cage at 300 and 400 K. 相似文献
72.
Krishna C. Joshi Diwakar Sharma Bidya S. Joshi 《Phosphorus, sulfur, and silicon and the related elements》2013,188(1-4):33-36
Abstract The synthesis of some new sulfur-containing spiroindole derivatives is reported. Fluorinated 3′-aryl-2′-phenylimino-spiro[3H-indole-3,6′[4,5′-pyrazolin][4,3-d]thiazolo]2(1H)-ones were prepared by the reaction of 5-(2-oxo-3-indolinylidene)-3-aryl-2-phenylimino-4-thiazolidinones with hydrazine hydrate. The compounds have been characterized on the basis of elemental and spectral studies. 相似文献
73.
P. V. Badadhe N. M. Chavan D. S. Ghotekar P. G. Mandhane R. S. Joshi C. H. Gill 《Phosphorus, sulfur, and silicon and the related elements》2013,188(10):2021-2032
Abstract Synthesis of some new functionalized thiazolidin-4-ones and α-amino phosphonate derivatives has been reported. The imines were synthesized from the reaction of various substituted anilines with 1-phenyl-3-(pyridine-4-yl)-1H-pyrazole-4-carbaldehyde in ethanol at reflux condition. The corresponding thiazolidin-4-ones and α-aminophosphonates were prepared by reaction of imines with mercaptoacetic acid and triethyl phosphite, respectively. The structures of the newly synthesized compounds were confirmed by IR, 1H NMR, and mass spectral data and were evaluated for their antimicrobial activities. GRAPHICAL ABSTRACT 相似文献
74.
Copolymers (PUF) were synthesized by the condensation of p-hydroxybenzoic acid (P), urea (U), and formaldehyde (F), in the presence of different acidic catalysts and using varied molar ratios of reacting monomers. One of the copolymers having the highest molecular weight was fractionated. Copolymer compositions have been determined on the basis of their elemental analysis and conductometric titrations in the nonaqueous phase. Molecular weights (Mn) have been estimated by VPO. Copolymer prepared by using the stoichiometric properties of the monomers and HCI as catalyst furnished the highest molecular weight (Mn). The viscosity measurements carried out in DMF indicate normal behavior. TGA and DSC data were analyzed to compare the relative thermal stability and estimate the characteristic parameters. IR spectra were studied to elucidate the structure. Chelation ion-exchange properties have also been studied employing the batch equilibration method. The order of selectivity of metal ions by the copolymers is UO2 2+ > Fe3+ >Cu2+ > Co2+. 相似文献
75.
Selected parameters leading to an optimized DSSC performance 总被引:1,自引:0,他引:1
P. H. Joshi D. P. Korfiatis S. F. Potamianou K. -A. Th. Thoma 《Russian Journal of Electrochemistry》2013,49(7):628-632
Dye Sensitized Solar Cells (DSSC), the third generation of photovoltaic devices, can be considered as most promising among renewable energy sources. Although DSSCs are devices very easy to fabricate, there is a large number of design parameters upon which their performance depends. In this review paper a lay out is given of the various parameters at which research groups focus aiming towards optimum performance of the DSSCs. 相似文献
76.
A. K. Sinha M. Anand B. S. Rana R. Kumar S. A. Farooqui M. G. Sibi R. Kumar R. K. Joshi 《Catalysis Surveys from Asia》2013,17(1):1-13
Catalysts with tunable porosity, crystallinity and acidity can selectively produce aviation fuels and road transportation fuels via hydroprocessing of non-edible oils. Here we discuss several catalyst supports—mesoporous alumina, silica–alumina and hierarchical mesoporous zeolites, developed and used as support for hydroprocessing catalysts (Ni–Mo, Co–Mo, Ni–W), for the selective production of transportation fuels. These developed catalysts were used for the hydroconversion of waste cooking-oil, jatropha-oil, algal-oil and their mixtures with petroleum refinery oils. The physicochemical properties of the catalyst were tuned for optimal performance on the basis of evaluation results on high pressure fixed bed microreactors and pilot scale reactors. These studies targeted the production of transportation fuels (gasoline, kerosene and diesel) by hydroprocessing (hydrotreating or hydrocracking) renewable feed stocks or co-processing with fossil based oils. Modelling and process optimization studies for prediction of kinetic rate parameters and to know the reaction pathways for the conversion of these feed stocks to various range of hydrocarbon fuels, were also carried out. These studies provided the vital information that the reaction pathways were temperature dependent. 相似文献
77.
The title compound 1 has been prepared from (+)-3-carene (2) and found to have the same order of activity as its IR-cis isomer 3 reported by us earlier1 The key intermediate methyl IR-trans-2, 2-dimethyl-3-(2-oxopropyl)cyclopropanecarboxylate (4) has been characterised. 相似文献
78.
Girdhar Joshi 《合成通讯》2013,43(5):720-728
The synthesis of benzyl alkyl ethers from benzyl bromides and alcohols using FeSO4 as a recoverable and reusable mediator has been described without use of base and cosolvent under mild conditions. 相似文献
79.
Tejas Joshi Jitendra Mata Tejas Patel 《Journal of Dispersion Science and Technology》2013,34(8):1158-1163
The aggregation behavior of metal dodecyl sulfates (MDS), [Na1+, Mg2+, Mn2+, Co2+, and Ni2+] in water has been studied by electrical conductivity (at 293.15–333.15 K) and surface tension methods (at 303.15 K). Critical micelle concentrations (CMCs), degree of counterion dissociation (β) evaluated from conductivity data. Using law of mass action model, the thermodynamic parameters viz. Gibbs energy (ΔGm 0), enthalpy (ΔHm 0), and entropy (ΔSm 0) were evaluated. The enthalpy of micellization decreases strongly with increasing temperature. ΔG is always negative (thermodynamically favored process) and slightly temperature and counterion dependent. Gibbs energy and entropy exploit micellization as thermodynamic favorable process. The electrostatic repulsions between ionic head groups, which prevent the aggregation, are progressively screened as the ionic character decreases with the size of the counterion. The plots of differential conductivity, (dk/dc) T,P , versus the total surfactant concentration enables us to determine the CMC values more precisely than the conventional method. Surfactants with strong condense counterion are adapted to rodlike micelle better than to a spherical micelle. The data are explained in terms of molecular characteristics of surfactants viz. degree of dissociation, polar head group size and counterion. 相似文献
80.
Chemical reaction systems are dynamical systems that arise in chemical engineering and systems biology. In this work, we consider the question of whether the minimal (in a precise sense) multistationary chemical reaction networks, which we propose to call ‘atoms of multistationarity,’ characterize the entire set of multistationary networks. Our main result states that the answer to this question is ‘yes’ in the context of fully open continuous-flow stirred-tank reactors (CFSTRs), which are networks in which all chemical species take part in the inflow and outflow. In order to prove this result, we show that if a subnetwork admits multiple steady states, then these steady states can be lifted to a larger network, provided that the two networks share the same stoichiometric subspace. We also prove an analogous result when a smaller network is obtained from a larger network by ‘removing species.’ Our results provide the mathematical foundation for a technique used by Siegal- Gaskins et al. of establishing bistability by way of ‘network ancestry.’ Additionally, our work provides sufficient conditions for establishing multistationarity by way of atoms and moreover reduces the problem of classifying multistationary CFSTRs to that of cataloging atoms of multistationarity. As an application, we enumerate and classify all 386 bimolecular and reversible two-reaction networks. Of these, exactly 35 admit multiple positive steady states. Moreover, each admits a unique minimal multistationary subnetwork, and these subnetworks form a poset (with respect to the relation of ‘removing species’) which has 11 minimal elements (the atoms of multistationarity). 相似文献