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151.
Computed Relative Populations of D2(22)‐C84 Endohedrals with Encapsulated Monomeric and Dimeric Water 下载免费PDF全文
Prof. Zdeněk Slanina Prof. Filip Uhlík Prof. Shigeru Nagase Prof. Xing Lu Prof. Takeshi Akasaka Prof. Ludwik Adamowicz 《Chemphyschem》2016,17(8):1109-1111
Water monomer and dimer encapsulations into D2(22)‐C84 fullerene are evaluated. The encapsulation energy is computed at the M06‐2X/6‐31++G** level, and it is found that the monomer and dimer storage in C84 yields an energy gain of 10.7 and 17.4 kcal mol?1, respectively. Encapsulation equilibrium constants are computed by using partition functions based on the M06‐2X/6‐31G** and M06‐2X/6‐31++G** molecular data. Under high‐temperature/high‐pressure conditions, similar to that for the encapsulation of rare gases in fullerenes, the computed (H2O)2@C84‐to‐H2O@C84 ratio is close to 1:2. 相似文献
152.
Wei Song Ming Ni Jing Lu Zhengxiang Gao Shigeru Nagase Dapeng Yu Hengqiang Ye Xinwei Zhang 《Journal of Molecular Structure》2005,730(1-3):121-124
Possibility of encapsulations of metallofullerenes inside single-walled boron nitride nanotubes (BNNTs) is studied by using first-principles calculations. We find that both La@C82 and La2@C80 can be exothermically encapsulated inside the (17, 0) and (14, 7) BNNTs. The minimum diameters of exothermically encapsulating both La@C82 and La2@C80 inside BNNTs are predicated to be about 13.4 Å. 相似文献
153.
A nonlinear iterative learning algorithm is proposed to make a voltage waveform in the secondary coil sinusoidal in this paper. The algorithm employs a globally convergent Jacobian-free quasi-Newton type solver that has a BFGS-like structure. This method functions well, and it is demonstrated using typical soft magnetic materials. 相似文献
154.
Shigeru Masuda 《Applied Surface Science》2010,256(13):4054-4064
A systematic understanding and controlling of gap states formed at the organic-metal interfaces is a key factor for fabricating functional organic-metal systems, as in case of heterojunctions in semiconductor devices. We report here the characterization of gap states near the Fermi level of metal substrate by metastable atom electron spectroscopy and first-principles density functional calculations. The gap states in organic-metal systems are classified into two types, i.e., chemisorption-induced gap states (CIGSs) and complex-based gap states (CBGSs). CIGSs can be further classified whether the metal wave function tails a short distance into the chemisorbed species with the exponential decay (damping type) or is exposed sufficiently to the chemisorbed species by mixing with the organic orbitals (propagating type). CIGSs observed in alkanethiolate and C60 on Pt(1 1 1) are their typical examples, respectively. As a consequence, alkanethiolate serves as a poor mediator of metal wave function, whereas C60 acts as a good mediator, which is responsible for tunneling mechanism and eventually electric conductivity in the relevant metal-organic-metal junctions. CBGSs are identified in bathocuproine films deposited on K-covered Au, where the K atoms migrate into the film to form an organic-metal complex. The CBGSs are distributed over the multilayer film, in contrast to the case of CIGS. With increasing film thickness, the CBGSs exhibit incommensurate energy shifts with the valence band top of the film, indicating that the Schottky-Mott model breaks down as evaluating charge transport in organic-metal systems. 相似文献
155.
The reactions of carbon dioxide, primary or secondary aliphatic amines and oxetanes at a CO2 pressure of 40 atm at 100–120°C without any catalysts afforded new monocarbamates of 1,3-propanediols, with concomitant formation of amino alcohols from oxetanes and amines. 相似文献
156.
The direct injection of CO2 into the deep ocean is one of the feasible ways for the mitigation of the global warming, although there is a concern about its environmental impact near the injection point. To minimize its biological impact, it is necessary to make CO2 disperse as quickly as possible, and it is said that injection with a pipe towed by a moving ship is effective for this purpose. Because the injection ship moves over a spatial scale of O(102km), a mesoscale model is necessary to analyse the dispersion of CO2. At the same time, since it is important to investigate high CO2 concentration near the injection point, a small‐scale model is also required. Therefore, in this study, a numerical model was developed to analyse CO2 dispersion in the deep ocean by using a fixed mesoscale and a moving small‐scale grid systems, the latter of which is nested and moves in the former along the trajectory of the moving ship. To overcome the artificial diffusion of mass concentration at the interface of the two different grid systems and to keep its spatial accuracy almost the same as that in the small‐scale, a particle Laplacian method was adopted and newly modified for anisotropic diffusion in the ocean. Copyright © 2010 John Wiley & Sons, Ltd. 相似文献
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