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111.
112.
The melting curve of MgSiO分子动力学 MgSiO3钙钛矿 熔化温度 高压 melting temperature, molecular dynamics, high pressure Project supported by the National Natural Science Foundation of China (Grant Nos 10274055 and 10376021),the Natural Science Foundation of Gansu Province, China (Grant No 3ZS051-A25-027) and the Scientific Research Foundation of Education Bureau of Gansu Province, China (Grant No 0410-01). 2005-01-12 5/8/2005 12:00:00 AM The melting curve of MgSiO3 perovskite is simulated using molecular dynamics simulations method at high pressure. It is shown that the simulated equation of state of MgSiO3 perovskite is very successful in reproducing accurately the experimental data. The pressure dependence of the simulated melting temperature of MgSiO3 perovskite reproduces the stability of the orthorhombic perovskite phase up to high pressure of 130GPa at ambient temperature, consistent with the theoretical data of the other calculations. It is shown that its transformation to the cubic phase and melting at high pressure and high temperature are in agreement with recent experiments. 相似文献
113.
用FTIR技术考察了甲醇在不同形态氧化锆上的吸附和活化转化行为.甲醇吸附在无定型和四方氧化锆上生成线式和桥式甲氧基物种,而在单斜氧化锆上还出现锥桥式甲氧基物种.在单斜和无定性氧化锆上的桥式羟基活泼而四方氧化锆上的线式羟基活泼.氧化锆表面吸附的甲氧基物种在晶格氧的作用下进一步转化,在单斜和无定性氧化锆上生成甲酸盐,并且可以进一步氧化为碳酸盐物种;而在四方氧化锆表面,甲氧基物种可以直接氧化为碳酸盐物种,这表明四方氧化锆的晶格氧比其他两种氧化锆上的更为活泼. 相似文献
114.
115.
Raman spectra of ceramic Sr2Bi4Ti5O18 (SBTi5) are reported to consist of four different Raman bands. Temperature-dependent spectra reveal the relationship between the lattice vibration and the material's structure. There appears a relatively large change in structure of the material at about 273K, The anharmonic potential of the material has a great influence on its phonon mode full width at half maximum (FWHM), which can be expressed by a function of temperature. Theoretical fittings of the FWHMs for the two modes at around 312 cm^-1 and 464cm^-1 indicate that the latter phonon mode is more anharmonic than the former one. 相似文献
116.
首先用BFW势函数形式拟合了在CCSD(T)/aug-cc-pVQZ理论水平下计算的He-HCl相互作用能数据,获得了He原子与HCl分子相互作用的各向异性势;然后采用CC近似方法计算了He-HCl碰撞体系的微分散射截面和分波散射截面,并总结了分波散射截面的变化规律.结果表明,拟合势不但表达形式简洁,而且较好地描述了He-HCl系统相互作用的各向异性特征;利用碰撞体系分子间势的量子化学从头计算结果,可解决势能参数难以确定的问题.对进一步研究原子与分子碰撞机理有一定参考价值.
关键词:
各向异性势
势能参数
密耦近似
分波散射截面 相似文献
117.
118.
Z.X. Cheng S.J. ZhangF. Song H.C. GuoJ.R. Han H.C. Chen 《Journal of Physics and Chemistry of Solids》2002,63(11):2011-2017
Erbium and ytterbium codoped double tungstates NaY(WO4)2 crystals were prepared by using Czochralski (CZ) pulling method. The absorption spectra in the region 290-2000 nm have been recorded at room temperature. The Judd-Ofelt theory was applied to the measured values of absorption line strengths to evaluate the spontaneous emission probabilities and stimulated emission cross sections of Er3+ ions in NaY(WO4)2 crystals. Intensive green and red lights were measured when the sample were pumped by a 974 nm laser diode (LD), especially, the intensities of green upconversion luminescence are very strong. The mechanism of energy transfer from Yb3+ to Er3+ ions was analyzed. Energy transfer and nonradiative relaxation played an important role in the upconversion process. Photoexcited luminescence experiments are also fulfilled to help analyzing the transit processes of the energy levels. 相似文献
119.
A subset S of the vertex set of a graph G is called acyclic if the subgraph it induces in G contains no cycles. S is called an acyclic dominating set of G if it is both acyclic and dominating. The minimum cardinality of an acyclic dominating set, denoted by γa(G), is called the acyclic domination number of G. Hedetniemi et al. [Acyclic domination, Discrete Math. 222 (2000) 151-165] introduced the concept of acyclic domination and posed the following open problem: if δ(G) is the minimum degree of G, is γa(G)?δ(G) for any graph whose diameter is two? In this paper, we provide a negative answer to this question by showing that for any positive k, there is a graph G with diameter two such that γa(G)-δ(G)?k. 相似文献
120.
本文引进了具有性质(G'k)的Wakamatsu倾斜模的概念,并用同调有限子范畴的性质对其进行了刻画. 相似文献