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1.
2.
The structural, elastic, and thermodynamic properties of ZnGeP2 with chalcopyrite structure are investigated using the pseudo-potentials plane wave method based on the density functional theory with the generalized gradient approximation. The lattice parameters (a, c and u) are directly calculated and agree well with previous experimental and theoretical results. The obtained negative formation enthalpy shows that ZnGeP2 crystal has strong structural stability. We have also calculated the bulk modulus B and the elastic parameters (C11, C12, C13, C33, C44, and C66) which have not been measured yet. The accuracy and reliability of the calculated elastic constants of ZnGeP2 crystal are discussed. In addition, the pressure and temperature dependencies of the lattice parameters, bulk modulus, Debye temperature, Grüneisen parameter, entropy, volume thermal expansion coefficient, and specific heat capacity are obtained in the ranges of 0–20 GPa and 0–1200 K using the quasi-harmonic Debye model. To our knowledge this is the first quantitative theoretical prediction of the thermodynamic properties for ZnGeP2 compound and still awaits experimental confirmations. 相似文献
3.
Based on the current spin density functional theory, a theoretical model of three vertically aligned semiconductor quantum dots is proposed and numerically studied. This quantum dot molecule (QDM) model is treated with realistic hard-wall confinement potential and external magnetic field in three-dimensional setting. Using the effective-mass approximation with band nonparabolicity, the many-body Hamiltonian results in a cubic eigenvalue problem from a finite difference discretization. A self-consistent algorithm for solving the Schrödinger-Poisson system by using the Jacobi-Davidson method and GMRES is given to illustrate the Kohn-Sham orbitals and energies of six electrons in the molecule with some magnetic fields. It is shown that the six electrons residing in the central dot at zero magnetic field can be changed to such that each dot contains two electrons with some feasible magnetic field. The Förster-Dexter resonant energy transfer may therefore be generated by two individual QDMs. This may motivate a new paradigm of Fermionic qubits for quantum computing in solid-state systems. 相似文献
4.
The motional transition and heterogeneity of semi‐interpenetrating networks (SIPNs) based on polyurethane (PU) with carboxylic groups and methacrylic copolymer (PM) with tertiary amine groups were studied by the electron spin resonance (ESR) spin probe method. The concentration of functional groups in both prepolymers varied from 0 to 0.45 mmol g?1. Spin‐probed SIPNs show that the temperature‐dependent spectra are sensitive to polymer interactions imposed by functional groups. These interactions determine the free volume distribution in the matrix and temperature at which motional transition takes place. The fraction of free volume increases with functional group concentration and reaches its maximum at 0.25 mmol g?1. Further increases in the functional group concentration reduce the free volume. The results of the networks with strong interactions are discussed in terms of the interference of the plasticizing effect of the PU component and the formation of possible cluster cross‐links, which restricts segmental motions. Copyright © 2003 Society of Chemical Industry 相似文献
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采用自行开发研制的超音速电弧喷设备,在45钢表面制成了钛铝合金复合涂层。并利用金相显微镜、X射线衍射仪、扫描电镜、电子探针,对涂层的成分、相结构、显微组织及其结合强度、显微硬度进行了研究。结果表明,利用超音速电弧喷涂设备,可以在45钢表面形成 度高、孔隙率低,结合强度较好和硬度高的Ti-Al合金涂层。 相似文献
8.
The kinetics of changes in the bound water content in dietetic sucrose-free sponge cakes (DC) during storage was investigated. The effect of edible films of polymyxan, pectin, xanthan, and carboxymethylcellulose upon this kinetics was also investigated. The quantitative changes in both states of water (slightly bound water and strongly bound water) were registered by combined dynamic analysis (thermogravimetry analysis, TGA, and differential thermal analysis, DTA). The moisture changes in DC crumb were analyzed by drying out to constant mass. The rate constants were determined according the equation q = qoe-kt. The values of rate constants 'k', in day-1, concerning the different edible films were as follows: for crumb moisture is (8.00 ≤ k ≤ 12.47) × 10-3, for bound water is (3.07 ≤ kw ≤ 6.26) × 10-2, for slightly bound water is (4.22 ≤ k1 ≤ 8.49) × 10-2 and for strongly bound water is (2.02 ≤ k2 ≤ 5.62) × 10-2 as compared to 18.53 × 10-3, 7.16 × 10-2, 9.04 × 10-2, and 5.36 × 10-2 in the uncovered DC, respectively. The best water-retaining effect in respect to crumb moisture during storage was ascertained in the use of polymyxan and xanthan films. The lowest rate constant values for bound water and its two states were measured for DC covered with pectin. The relation between the kinetics of both bound water states during storage and ageing of the crumb of DC covered with different edible films and the crumb microstructure was represented. By means of scanning electron microscope was read the smallest change in crumb microstructure of pectin-covered DC on the sixth day of storage. 相似文献
9.
A new method of studying the corrosion inhibition mechanism of rare earth metal(REM) on LC4 Al alloy with the spilt cell technique was studied. The principle and experimental method of the spilt cell technique were analyzed. By measuring the change of net-electric current between the two electrodes caused by the change of the amount of oxygen in the solution and the addition of CeCl3, the influence of corrosive performance of CeCl3 on LC4 super-power aluminum alloy in the 0.1 mol·L−1 NaCl solution was investigated. Meanwhile, the conditional changes of pH values, CeCl3 solution, additire and time of performance were also studied. Finally, the features of electrode surface were revealed by using SEM and X-ray energy-dispersive spectrometry (EDS). By combining these with other electric chemical techniques, such as potential-time curve, polarization curve et al. 相似文献
10.
A self-assembled monolayer (SAM) of p-hydroxymethylbenzene HOCH2C6H4 - (HOMB) moiety adsorbed on iron by the formation of a covalent bond between carbon and iron atoms was prepared by electrochemical derivatization of an iron electrode with p-hydroxymethylbenzenediazonium tetrafluoroborate HOCH2C6H4N2BF4. The electrode covered with the HOMB SAM was modified with alkyltriethoxysilanes CnH2n+1Si(OC2H5)3 (CnTES, n = 8 or 18) to prepare a film of one-dimensional polymer. The protective ability of the polymer film was determined by polarization measurement of the covered electrode in an aerated 0.5 M NaCl solution. The ability was enhanced by modification of the HOMB SAM with CnTES markedly. The iron surface coated with the one-dimensional polymer film of the HOMB SAM modified with C8TES was characterized by contact angle measurement and FTIR reflection and X-ray photoelectron spectroscopies. The persistence in the protective ability of the polymer film against iron corrosion in 0.5 M NaCl may be associated with the strong adsorption via the covalent bond, revealed by electron-probe microanalysis. 相似文献