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21.
Ai-Li Cui Guo-Xing Feng Ya-Fan Zhao Hui-Zhong Kou Hong Li Guang-Hua Zhu Ho-Soon Hwang Hee-Chang Oh Young-Jin Kwon Doo-Chul Lee 《Electrochemistry communications》2009,11(2):409-412
Electrochemical oxidation of graphite anode in deionized water at galvanostatic mode is investigated. It is found that mellitic acid and graphite oxide colloid (>20 nm) are coexisted as main products, as identified by XRD and TEM, FTIR and XPS. They can be separated successfully through several procedures. A few amounts of graphene and graphene rolls are also appeared as co-products. 相似文献
22.
The electronic structure and the metal-insulator transition (MIT) of V2O3 are investigated in the framework of density functional theory and GGA+U. It is found that, both the insulating and metallic phases can be realized in rhombohedral structure by varying the on-site Coulomb interaction, and the MIT in V2O3 can take place without any structure phase transition. Our calculated energy gap (0.63 eV) agrees with experimental result very well. The metallic phase exhibits high spin (S=1) character, but it becomes S=1/2 in insulating phase. According to our analysis, the Mott-Hubbard and the charge-transfer induce the MIT together, and it supports the mechanism postulated by Tanaka (2002) [11]. 相似文献
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By using the density matrix renormalization group technique, the quantum phase transitions in the frustrated Majumdar-Ghosh model are investigated. The behaviors of the conventional order parameter and the quantum entanglement entropy are analyzed in detail. The order parameter is found to peak at J2∼0.58, but not at the Majumdar-Ghosh point (J2=0.5). Although, the quantum entanglements calculated with different subsystems display dissimilarly, the extremes of their first derivatives approach to the same critical point. By finite size scaling, this quantum critical point JC2 converges to around 0.301 in the thermodynamic limit, which is consistent with those predicted previously by some authors (Tonegawa and Harada, 1987 [6]; Kuboki and Fukuyama, 1987 [7]; Chitra et al., 1995 [9]). Across the JC2, the system undergoes a quantum phase transition from a gapless spin-fluid phase to a gapped dimerized phase. 相似文献
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First-principles calculations based on density functional theory are performed to investigate the structural,electronic and optical properties of monoclinic α-Co V2O6.Firstly,the geometry structures obtained by geometry optimization are consistent with the experimental values.Then,the energy band structure is studied using both GGA and GGA+U methods.It is found that the on-site Coulomb repulsion of the Co 3d orbital plays a key role in describing the electronic properties of α-Co V2O6,and is necessary to open the energy band gap.According to the partial density of states(PDOS),significant Co–O and V–O hybridizations are observed in the valence and conduction bands,respectively.Furthermore,the Co–O and V–O bonds are found to have significant covalent characters.Below the absorption threshold ~1.9 e V,no absorption can be detected.However,there exists a strong and wide absorption band in the energy range from 1.9 to 11 e V.Such novel optical properties imply that the α-Co V2O6 may have some potential optical applications. 相似文献
27.
A new Co(II) metal-organic coordination polymer based on flexible bis(imidazole) and aromatic dicarboxylate co-ligands, namely [Co(bix)(nph)]n(H2nph = 3-nitrophthalic acid, bix = 1,4-bis(imidazole-1-ylmethyl)benzene), has been hydrothermally synthesized and characterized by elemental analyses, TG, IR spectroscopy and single-crystal X-ray diffraction. It crystallizes in the triclinic space group P1 with a = 9.3767(14), b = 10.1451(15), c = 12.1488(17), α = 102.6450(10), β = 108.856(2), γ = 98.807(2)°, V = 1035.3(3)3, Z = 2, C22H17 Co N5O6, Mr = 506.34, Dc = 1.624 g/cm3, μ = 0.882 mm-1 and F(000) = 518. In the complex, the nph2- ligands connect neighbouring cobalt atoms to form binuclear [Co(nph)]2 subunits, which are linked by pairs of bix ligands to form a 2D honeycomb-like(6,3) network. In addition, the compound is further extended into a 3D supramolecular architecture by π···π stacking interactions. Moreover, the luminescence and catalytic properties of the complex are investigated. 相似文献
28.
An efficient one-pot synthesis of 3-amino-7-azaindoles was developed, starting from ethyl (3-cyanopyridin-2-yl)carbamate and α -bromoketones by microwave-assisted Thorpe–Ziegler cyclization in the presence of a base. This method features excellent yields, short reaction time (10min), and high functional group compatibility.
[Supplementary materials are available for this article. Go to the publisher's online edition of Synthetic Communications® for the following free supplemental resource(s): Full experimental and spectral details.] 相似文献
29.
Because of the increasing interest in studying the phenomenon exhibited by charge-stabilized colloidal suspensions in confining geometry, we present a density functional theory (DFT) for a hard-core multi-Yukawa fluid. The excess Helmholtz free-energy functional is constructed by using the modified fundamental measure theory and Rosenfeld's perturbative method, in which the bulk direct correlation function is obtained from the first-order mean spherical approximation. To validate the established theory, grand canonical ensemble Monte Carlo (GCMC) simulations are carried out to determine the density profiles and surface excesses of multi-Yukawa fluid in a slitlike pore. Comparisons of the theoretical results with the GCMC data suggest that the present DFT gives very accurate density profiles and surface excesses of multi-Yukawa fluid in the slitlike pore as well as the radial distribution functions of the bulk fluid. Both the DFT and the GCMC simulations predict the depletion of the multi-Yukawa fluid near a nonattractive wall, while the mean-field theory fails to describe this depletion in some cases. Because the simple form of the direct correlation function is used, the present DFT is computationally as efficient as the mean-field theory, but reproduces the simulation data much better than the mean-field theory. 相似文献
30.
Guang-Hua?LiuEmail author Ling?Qiang Guang-Shan?Tian 《The European Physical Journal B - Condensed Matter and Complex Systems》2013,86(7):321
Entanglement spectrum and quantum phase transitions (QPTs) in S = 1 bond-alternative antiferromagnetic Heisenberg chain with single-ion anisotropy and magnetic field are investigated by the infinite time-evolving block decimation (iTEBD) method. The combined effects of the single-ion anisotropy and magnetic field have been discussed, and a rich ground-state phase diagram is obtained. We find that the single-ion anisotropy is advantageous to the stability of the 1/2 magnetization plateau. Both entanglement entropy and entanglement spectrum, as two model-independent measures, are capable of describing all the QPTs. Especially, doubly degenerate entanglement spectrum on even bond is observed in the 1/2 plateau phase. Besides constant spontaneous magnetization, three magnetization plateaus (M z = 0, 1/2, and 1) are found to have constant entanglement entropy, entanglement spectrum, and nearest-neighbor correlation. In addition, all the QPTs in such a model have been determined to belong to the second-order category. 相似文献