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101.
Emília Valena Ferreira de Arago Luca Mancini Noelia Faginas-Lago Marzio Rosi Dimitrios Skouteris Fernando Pirani 《Molecules (Basel, Switzerland)》2022,27(7)
The reaction between the cyano radical CN and cyanoacetylene molecule HCN is of great interest in different astronomical fields, from star-forming regions to planetary atmospheres. In this work, we present a new synergistic theoretical approach for the derivation of the rate coefficient for gas phase neutral-neutral reactions. Statistic RRKM calculations on the Potential Energy Surface are coupled with a semiempirical analysis of the initial bimolecular interaction. The value of the rate coefficient for the HCN + CN → H + NCCCCN reaction obtained with this method is compared with previous theoretical and experimental investigations, showing strengths and weaknesses of the new presented approach. 相似文献
102.
体积性质是锰基液流电池电解液的重要热力学性质,常用于解释溶液中复杂的离子间相互作用关系。本文在283.15-318.15 K温度范围内,测定了浓度为0.5-3.0 mol/kg的MnSO4水溶液的密度值,得到了MnSO4溶液的几个热力学参数和弱分子间的相互作用关系。结合Pitzer电解液表观摩尔体积热力学模型,得到了体积参数β(0)V MX,β(1)V MX和CV MX,而且计算值与实验值的相关系数能够达到0.988。这一研究可以更好地理解锰电解液中离子相互作用机制,为优化电解液成分和提高电池性能提供理论支撑。 相似文献
103.
Luiz Pereira Ramos Helena Maria Wilhelm 《Applied biochemistry and biotechnology》2005,123(1-3):807-819
In recent years, the concept of producing biodiesel from renewable lipid sources has regained international attention. In
Brazil, a national program was launched in 2002 to evaluate the technical, economic, and environmental competitiveness of
biodiesel in relation to the commercially available diesel oil. Several research projects were initiated nationwide to investigate
and/or optimize biodiesel production from renewable lipid sources and ethanol derived from sugarcane (ethyl esters). Once
implemented, this program will not only decrease our dependence on petroleum derivatives but also create new market opportunities
for agribusiness, opening new jobs in the countryside, improving the sustainability of our energy matrix, and helping the
Brazilian government to support important actions against poverty. This article discusses the efforts to develop the Brazilian
biodiesel program in the context of technical specifications as well as potential oilseed sources. 相似文献
104.
A. V. Evtushenko M. S. Molchanova B. B. Smirnov V. A. Shlyapochnikov 《Russian Chemical Bulletin》1996,45(10):2302-2308
Computer design was concocted for a series of caged alicyclic structures without small cycles. With the help of molecular-mechanical calculations, the enthalpies of formation and the strain energies were determined for the corresponding compounds. The possibility of tile existence of highly strained frameworks without small cycles was analyzed.Translated fromIzvestiya Akademii Nauk. Seriya Khimicheskaya, No. 10, pp. 2430–2437, October, 1996. 相似文献
105.
本文用水作为分散介质,掺杂一定量的ZnO于Bi_4Ti_3O_(12)中,采用高能球磨法制备了异质结型光催化剂ZnO/Bi_4Ti_3O_(12).利用UV-Vis、XRD、SEM和PL等仪器对样品进行了分析与表征.以375 W中压汞灯为光源,通过对亚甲基蓝的氧化来研究其光催化活性.结果表明,对于光氧化亚甲基蓝(MB),异质结型光催化剂ZnO/Bi_4Ti_3O_(12)光催化活性高于钛酸铋的光催化活性.当ZnO的掺杂量分别是0.0和0.5wt.%,异质结型光催化剂ZnO/Bi_4Ti_3O_(12)对亚甲基蓝光氧化率分别达到50.2和80.3 %. 相似文献
106.
107.
H. J. Lewerenz K. Skorupska M. Aggour T. Stempel J. Grzanna 《Journal of Solid State Electrochemistry》2009,13(2):185-194
Photoelectrochemically prepared nanotopographies on semiconductors are used for realization of nanoemitter solar devices that
are active in the photovoltaic and the photoelectrocatalytic mode. The development of solar devices by a nonlinear electrochemical
process and combined chemical/electrochemical metal deposition is described. Based on this low-temperature scalable approach,
first efficiencies of 7.3% in the photovoltaic mode are reported for the photoelectrochemical solar cell n-Si/SiO2/Pt/I3
−–I−. With p-Si/Pt nanocomposite structures, light-induced H2 evolution is achieved. The surface chemistry and morphology is analyzed by photoelectron spectroscopy (PES), Fourier transform
infrared spectroscopy, and high-resolution scanning electron microscopy. The operational principle of Pt-based nanoemitter
solar devices that use silicon single crystal absorbers is analyzed by Mott–Schottky plots, chronoamperometric profiles, and
PES. Related to simultaneous oxide formation during Pt deposition, evidence for the formation of a metal–oxide–semiconductor
junction is obtained that explains the observed electronic behavior.
Contribution to the Fall Meeting of the European Materials Research Society, Symposium D: 9th International Symposium on Electrochemical/Chemical
Reactivity of Metastable Materials, Warsaw, 17th–21st September 2007. 相似文献
108.
Two glasses, the first one with the composition of Li2O·2SiO2 and the second one with the addition of CaO, P2O5 and CaF2 in the stoichiometric ratio corresponding to fluoroapatite were prepared and their tendency to crystallize has been studied
by non-isothermal DTA analysis. The values of kinetic parameters calculated using the isoconversional integral method have
been used to determine the temperature dependencies of both the length of isothermal induction period and the length of overall
isothermal crystallization for both glasses. The estimated dependencies indicate that the glass containing CaO, P2O5 and CaF2 has a lower thermal stability. 相似文献
109.
First-principle pseudopotential plane wave calculations and the Nudged Elastic Band method based on density functional theory (DFT) have been used in this article to study the dissociation of molecular hydrogen on a Mg(0001) surface and the subsequent diffusion of atomic hydrogen into the magnesium substrate. First, the dissociation pathway of H2 and the relative barrier were investigated. It was shown that physical adsorption rather than chemisorption of molecular hydrogen was observed in the calculation of the dissociation process of molecular hydrogen. Also, the diffusion process of atomic hydrogen on Mg(0001) was presented. The surface effect, which affected the diffusion of hydrogen obviously, was observed. Finally, comparing the values of the activation energies for the steps of dissociation, diffusion, and desorption, our calculation further showed that the dissociation of H2 and the desorption of hydride were the rate-limiting steps. 相似文献
110.
Synthesis of fluorinated hyperbranched polymers capable as highly hydrophobic and oleophobic coating materials 总被引:1,自引:0,他引:1
A series of coating materials were prepared from two classes of hyperbranched polymers containing short fluorocarbon chains (HPEFs/HPUFs). The obtained hyperbranched polymers were characterized by FT-IR, 1H NMR, 13C NMR, 19F NMR, GPC and TG analyses. HPEFs/HPUFs exhibited very low surface free energies (13.67-24.49 mJ/m2) which almost are independent of their internal backbone but dependent on the terminal fluorocarbon chains. Highly hydrophobic and/or oleophobic surfaces of cotton woven fabric can be achieved from these polymers by solution-immersion coating method. The static and dynamic wettabilities of the HPEFs/HPUFs treated fabrics have been investigated. The static contact angles reached to 146°, 122° and 102° for water, hexadecane and decane, respectively. The lowest contact angle hysteresis reached to 5.9°. 相似文献