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1.
Functional Carbazole Liquid‐Crystal Block Codendrimers with Optical and Electronic Properties
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Ismael Gracia Beatriz Feringán Prof. José Luis Serrano Dr. Roberto Termine Dr. Attilio Golemme Dr. Ana Omenat Prof. Joaquín Barberá 《Chemistry (Weinheim an der Bergstrasse, Germany)》2015,21(3):1359-1369
The synthesis and characterisation of a family of block codendrimers consisting of highly versatile mesogenic and carbazole‐containing 2,2‐bis(hydroxymethyl)propionic acid (bis‐MPA) dendrons are reported. The liquid‐crystal behaviour was investigated by means of differential scanning calorimetry, polarised‐light optical microscopy and X‐ray diffraction. Depending on the chemical structure of the constituent dendrons, the codendrimers show lamellar or columnar mesophases. On the basis of the experimental results, models both at the molecular level and in the mesophase are proposed. The physical properties of the block codendrimers derived from the presence of the carbazole moiety in their structure were investigated: photoluminescence in solution and in the mesophase, electrochemical behaviour and hole transport. Electrodeposition of carbazole dendrons afforded a globular supramolecular conformation in which the mesogenic molecular side plays a key role. 相似文献
2.
By employing the perturbation formulae of the spin Hamiltonian parameters (SHPs) (g factors gxx, gyy, gzz, hyperfine structure constants Axx, Ayy, Azz and superhyperfine parameters Axx׳, Ayy׳, Azz׳) for a 3d1 ion in orthorhombically elongated octahedra and tetrahedra, the defect structures and the experimental EPR spectra are theoretically and systematically investigated for the two orthorhombic Ti3+ centers C1 and C2 in ZnWO4. Center C1 is ascribed to the impurity Ti3+ at host W6+ site associated with two nearest neighbor oxygen vacancies due to charge compensation. The resultant tetrahedral [TiO4]5– cluster is determined to undergo the local orthorhombic elongation distortion, characterized by the axial distortion angle Δθ (=θ–θ0≈–6.84°) of the local impurity-ligand bond angle θ related to θ0 (≈54.74°) and the perpendicular distortion angle Δε (=ε–ε0≈2.5°) related to ε0 (≈45°) of an ideal tetrahedron because of the Jahn–Teller effect. Center C2 is attributed to Ti3+ on Zn2+ site, and this octahedral [TiO6]9– cluster may experience the local axial elongation ΔZ (≈0.001 Ǻ) and the planar bond angle variation Δφ (≈9.1°) due to the Jahn–Teller effect, resulting in a more regular oxygen octahedron. All the calculated SHPs (i.e., g factors for both centers, the hyperfine structure constants for center C2 and superhyperfine parameters of next nearest neighbor ligand W for center C1) show good agreement with the observed values. However, the theoretical results based on the previous assignment of center C1 as Ti3+ on W6+ site with only one nearest planar oxygen vacancy (i.e., five-fold coordinated octahedral [TiO5]7– cluster) show much worse agreement with the experimental data. The defect structures and the SHPs (especially the g anisotropies) are discussed for both centers. The present studies on the superhyperfine parameters of ligand W6+ for center C1 would be helpful to further investigations on the superhyperfine interactions of cation ligands which were rather scarcely treated before. 相似文献
3.
Sha Xia Dan Wang Nian-Ke Chen Dong Han Xian-Bin Li Hong-Bo Sun 《Annalen der Physik》2020,532(3):1900318
Defects play a central role in controlling the electronic properties of two-dimensional (2D) materials and realizing the industrialization of 2D electronics. However, the evaluation of charged defects in 2D materials within first-principles calculation is very challenging and has triggered a recent development of the WLZ (Wang, Li, Zhang) extrapolation method. This method lays the foundation of the theoretical evaluation of energies of charged defects in 2D materials within the first-principles framework. Herein, the vital role of defects for advancing 2D electronics is discussed, followed by an introduction of the fundamentals of the WLZ extrapolation method. The ionization energies (IEs) obtained by this method for defects in various 2D semiconductors are then reviewed and summarized. Finally, the unique defect physics in 2D dimensions including the dielectric environment effects, defect ionization process, and carrier transport mechanism captured with the WLZ extrapolation method are presented. As an efficient and reasonable evaluation of charged defects in 2D materials for nanoelectronics and other emerging applications, this work can be of benefit to the community. 相似文献
4.
《Physics letters. A》2019,383(17):2090-2092
In this paper, we have used Monte Carlo (MC) method to simulate and study the temperature and doping effects on the electric conductivity of fullerene (C60). The results show that the band gap has reduced by the doping and the charge carrier transport is facilitated from valence band to conduction band by the temperature where is touched a 300 K. In this case, the conductivity reached a value of . The electric conductivity of C60 can increase by the triphenylmethane dye crystal violet (CV) alkali metal to reach at 303 K. Our results of MC simulation have a good agreement with those extracted from literature [10], [33]. 相似文献
5.
J.V.P. de OliveiraA.V. Cardona M.T. VilhenaR.C. Barros 《Journal of Quantitative Spectroscopy & Radiative Transfer》2002,73(1):55-62
We describe a semi-analytical numerical method for coherent isotropic scattering time-dependent radiative transfer problems in slab geometry. This numerical method is based on a combination of two classes of numerical methods: the spectral methods and the Laplace transform (LTSN) methods applied to the radiative transfer equation in the discrete ordinates (SN) formulation. The basic idea is to use the essence of the spectral methods and expand the intensity of radiation in a truncated series of Laguerre polynomials in the time variable and then solve recursively the resulting set of “time-independent” SN problems by using the LTSN method. We show some numerical experiments for a typical model problem. 相似文献
6.
M. V. Kartikeyan G. Singh E. Borie B. Piosczyk M. Thumm 《International Journal of Infrared and Millimeter Waves》2006,27(5):657-670
The feasibility of an 84 GHz, 500 kW, CW gyrotron for ECRH on an experimental tokamak will be presented in this paper. Mode
competition and mode selection procedures are carefully investigated by considering various candidate modes and the TE10,4 mode is chosen as the operating mode. A conventional cylindrical cavity resonator with weak input and output tapers and parabolic
roundings is considered for interaction studies. Self-consistent, both single mode and time-dependent, calculations are carried
out and power and efficiencies are computed for a typical set of beam parameters. The results show that an output power of
well over 500 kW, CW and efficiency around 40% can be reached without a depressed collector. 相似文献
7.
The excitation of eigen surface waves by tubular electron beams in cylindrical discharge devices is studied. The influence of the wave‐field azimuthal structure on the excitation efficiency and nonlinear stage of the plasmabeam instability is investigated both numerically and analytically. Analytical expressions for the saturation amplitude and excitation efficiency of the wave under study are derived. They are found to agree well with results obtained by numerical modelling of the plasma‐beam interaction presented in this paper. (© 2006 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献
8.
Diffraction in electron stimulated desorption has revealed a propensity for Cl+ desorption from rest atom vs. adatom areas and unfaulted vs. faulted zones of Cl-terminated Si(1 1 1)-(7 × 7) surfaces. We associate the 15 eV ± 1 eV threshold with ionization of Si-Cl σ-bonding surface states and formation of screened two-hole states with Si 3s character. Similar specificity is observed from A and B reconstructions. This can be due to reduced screening in unfaulted regions and increased hole localization in Si back-bonds within faulted regions. 相似文献
9.
Electron spin resonance spectra of Mn2+ in diluted solid solutions of MnO2 in Y2O3 have been studied at room temperature for Mn concentrations between 0.20 and 2.00 mol%. Isolated Mn2+ ions in sites with two different symmetries were observed, as well as Mn2+ ions coupled by the exchange interaction. The relative concentration of isolated to coupled Mn2+ ions decreases with increasing manganese concentration. The results are consistent with the assumption that the manganese ions occupy preferentially the C2 symmetry sites. A theoretical calculation based on this model yields an effective range of the exchange interaction between Mn2+ ions of 0.53 nm, of the same order as that of Mn2+ ions in CaO. 相似文献
10.
C M Srivastava 《Pramana》1989,32(3):251-267
A theory of high temperature superconductivity in YBa2Cu3O7_δ compound has been developed on the basis of the momentum pairing of electrons through the relativistic Darwin interaction.
The transport behaviour of electrons is explained in terms of a mechanism of correlated electron transfer arising from the
electron-phonon coupling. A model Hamiltonian has been developed to describe the superconducting properties of the system.
This gives an energy gap which is higher than the BCS value. Attempts have been made to explain the absence of isotope effect,
the linear dependence of specific heat, the presence of larger temperature-independent paramagnetism in the normal phase and
the softening of some of the optic phonon modes observed in this system. 相似文献