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941.
Photo-Induced Ultrafast Electron Dynamics in Anatase and Rutile TiO2: Effects of Electron-Phonon Interaction 下载免费PDF全文
The photo-induced ultrafast electron dynamics in both anatase and rutile TiO\begin{document}$_{2}$\end{document} are investigated by using the Boltzmann transport equation with the explicit incorporation of electron-phonon scattering rates. All structural parameters required for dynamic simulations are obtained from ab initio calculations. The results show that although the longitudinal optical modes significantly affect the electron energy relaxation dynamics in both phases due to strong Fr?hlich-type couplings, the detailed relaxation mechanisms have obvious differences. In the case of a single band, the energy relaxation time in anatase is 24.0 fs, twice longer than 11.8 fs in rutile. This discrepancy is explained by the different diffusion distributions over the electronic Bloch states and different scattering contributions from acoustic modes in the two phases. As for the multiple-band situation involving the lowest six conduction bands, the predicted overall relaxation times are about 47 fs and 57 fs in anatase and rutile, respectively, very different from the case of the single band. The slower relaxation in rutile is attributed to the existence of multiple rate-controlled steps during the dynamic process. The present findings may be helpful to control the electron dynamics for designing efficient TiO\begin{document}$_{2}$\end{document} -based devices. 相似文献
942.
《Arabian Journal of Chemistry》2022,15(7):103876
Knowledge of drug solubility data in supercritical carbon dioxide (SC-CO2) is a fundamental step in producing nano and microparticles through supercritical fluid technology. In this work, for the first time, the solubility of metoclopramide hydrochloride (MCP) in SC-CO2 was measured in pressure and temperature range of 12 to 27 MPa and 308 to 338 K, respectively. The results represented a range mole fractions of 0.15 × 10-5 to 5.56 × 10-5. To expand the application of the obtained data, six semi-empirical models and three models based on the Peng-Robinson equation of state (PR + VDW, PR + WS + Wilson and PR + MHV1 + COSMOSAC) with different mixing rules and various ways to describe intermolecular interactions were investigated. Furthermore, total enthalpy, sublimation enthalpy and solvation enthalpy relevant to MCP solvating in SC-CO2 were estimated. 相似文献
943.
Alexander S. Aldoshin Andrey A. Tabolin Sema L. Ioffe Valentine G. Nenajdenko 《Molecules (Basel, Switzerland)》2021,26(12)
The catalyst-free conjugate addition of pyrroles to β-Fluoro-β-nitrostyrenes was investigated. The reaction was found to proceed under solvent-free conditions to form 2-(2-Fluoro-2-nitro-1-arylethyl)-1H-pyrroles. The effectiveness of this approach was demonstrated through the preparation of a series of the target products in a quantitative yield. The kinetics of a conjugate addition of pyrrole was studied in detail to reveal the substituent effect and activation parameters of the reaction. The subsequent base-induced elimination of nitrous acid afforded a series of novel 2-(2-Fluoro-1-arylvinyl)-1H-pyrroles prepared in up to an 85% isolated yield. The two-step sequence herein proposed is an indispensable alternative to a direct reaction with elusive and unstable 1-Fluoroacetylenes. 相似文献
944.
945.
“活化分子”作为国内化学教育领域广为人知的科学概念,在各类相关化学教材中都有介绍。然而在国外多种经典化学教材中却完全没有“活化分子”的概念,反映出国内外化学教育领域对化学反应速率理论相关知识点的处理上存在明显的差异与分歧。通过溯源关键历史文献,回顾了“活化分子”概念的形成及其在化学反应速率理论发展过程中的角色演变,指出“活化分子”概念已经退出反应速率理论的舞台,在教材中应更多地呈现其在科学史方面的价值,而不是科学价值。 相似文献
946.
947.
Can Ren Shuyu Xiao Junzi Li Prof. Lin Ma Prof. Rui Chen Dr. Chuanxiang Ye Prof. Yang Gao Prof. Chenliang Su Prof. Tingchao He 《化学:亚洲杂志》2021,16(4):309-314
Although the production of near-infrared (NIR)-absorbing organic polymers with an excellent nonlinear optical (NLO) response is vital for various optoelectronic devices and photodynamic therapy, the molecular design and relevant photophysical investigation still remain challenging. In this work, large NLO activity is observed for an NIR-absorbing bithiophene-based polymer with a unique head-to-head linkage in the NIR region. The saturable absorption coefficient and modulation depth of the polymer are determined as ∼−3.5×105 cm GW−1 and ∼32.43%, respectively. Notably, the polymer exhibits an intrinsic nonlinear refraction index up to ∼−9.36 cm2 GW−1, which is six orders of magnitude larger than that of CS2. The maximum molar-mass normalized two-photon absorption cross-section (σ2/M) of this polymer can be up to ∼14 GM at 1200 nm. Femtosecond transient absorption measurements reveal significant spectral overlap between the 2PA and excited state absorption in the 1000–1400 nm wavelength range and an efficient triplet quantum yield of ∼36.7%. The results of this study imply that this NIR-absorbing polymer is promising for relevant applications. 相似文献
948.
Surface tensions of some Pb-free solder systems such as Ag–Bi–Sn with cross-sections Ag/Bi = 1/1, Ag/Bi = 1/2, Ag/Bi = 2/1, In–Sn–Zn with cross-sections Sn/In = 1/1, Sn/In = 1/3 and (Ag7Cu3)100?x Snx with cross-section Ag/Cu = 7/3 are calculated from the sub-binary surface tension data using the models, such as the Muggianu, Kohler, Toop models, Butler’s equation and Chou’s General Solution Model (GSM) at 873, 923 and 1073 K, respectively. The surface tension of In–Sn–Zn increases wavily with increasing amount of Zn and it is found that the best models are the GSM for both cross-sections in question while GSM becomes the best model for (Ag7Cu3)100?x Snx alloy in the whole experimental range. Moreover, the surface tension of (Ag7Cu3)100?x Snx decreases slightly with increasing amount of Sn. The Muggianu, Butler and Butler models are determined as the best models for the cross-sections in the order given above for entire measurement range, respectively, and the surface tension of Ag–Bi–Sn decreases slightly with an increasing amount of Bi and Ag but increases with increasing Sn in liquid alloys. 相似文献
949.
950.
In this Letter, to further understand the role of nonlinear dispersion in coupled nonlinear wave systems in both real and complex fields, we study the coupled Klein–Gordon equations with nonlinear dispersion in real field (called CKG(m,n,k) equation) and (2+1)-dimensional generalization of coupled nonlinear Schrödinger equation with nonlinear dispersion in complex field (called GCNLS(m,n,k) equation) via some transformations. As a consequence, some types of solutions are obtained, which contain compactons, solitary pattern solutions, envelope compacton solutions, envelope solitary pattern solutions, solitary wave solutions and rational solutions. 相似文献