全文获取类型
收费全文 | 1657篇 |
免费 | 228篇 |
国内免费 | 240篇 |
专业分类
化学 | 195篇 |
晶体学 | 9篇 |
力学 | 91篇 |
综合类 | 5篇 |
数学 | 292篇 |
物理学 | 564篇 |
综合类 | 969篇 |
出版年
2024年 | 16篇 |
2023年 | 25篇 |
2022年 | 58篇 |
2021年 | 45篇 |
2020年 | 42篇 |
2019年 | 45篇 |
2018年 | 50篇 |
2017年 | 58篇 |
2016年 | 70篇 |
2015年 | 55篇 |
2014年 | 109篇 |
2013年 | 130篇 |
2012年 | 133篇 |
2011年 | 159篇 |
2010年 | 100篇 |
2009年 | 120篇 |
2008年 | 84篇 |
2007年 | 102篇 |
2006年 | 106篇 |
2005年 | 82篇 |
2004年 | 80篇 |
2003年 | 64篇 |
2002年 | 66篇 |
2001年 | 53篇 |
2000年 | 41篇 |
1999年 | 42篇 |
1998年 | 18篇 |
1997年 | 27篇 |
1996年 | 19篇 |
1995年 | 17篇 |
1994年 | 20篇 |
1993年 | 9篇 |
1992年 | 9篇 |
1991年 | 8篇 |
1990年 | 6篇 |
1989年 | 9篇 |
1988年 | 10篇 |
1987年 | 4篇 |
1986年 | 3篇 |
1985年 | 4篇 |
1984年 | 3篇 |
1983年 | 2篇 |
1982年 | 4篇 |
1980年 | 4篇 |
1979年 | 3篇 |
1978年 | 3篇 |
1977年 | 2篇 |
1973年 | 2篇 |
1971年 | 1篇 |
1969年 | 1篇 |
排序方式: 共有2125条查询结果,搜索用时 15 毫秒
61.
在我国,既然有构建行政判例制度的必要性,又具备可行性,那么建立什么样的行政判例制度,如何构建我国的行政判例制度,便成为我们着重要解决的问题。应该说,在把握我国的法律文化传统和认清当今世界判例制度发展趋势的基础上,结合我国的具体国情构建我国特色的行政判例制度是最佳方式。 相似文献
62.
63.
64.
Based on quantum chemistry calculations combined with the Marcus–Hush electron transfer theory, we investigated the charge‐transport properties of oligothiophenes (nTs) and oligopyrroles (nPs) (n=6, 7, 8) as potential p‐ or n‐type organic semiconductor materials. The results of our calculations indicate that 1) the nPs show intrinsic hole mobilities as high as or even higher than those of nTs, and 2) the vertical ionization potentials (VIPs) of the nPs are about 0.6–0.7 eV smaller than the corresponding VIPs of the nTs. Based on their charge‐transport ability and hole‐injection efficiency, the nPs have potential as p‐type organic semiconducting materials. Furthermore, it was also found that the maximum values of the electron‐transfer mobility for the nTs are larger by one‐to‐two orders of magnitude than the corresponding maximum values of hole‐transfer mobility, which suggests that the nTs have the potential to be developed as promising n‐type organic semiconducting materials owing to their electron mobility. 相似文献
65.
用基于第一性原理的密度泛函理论方法,对Cs3Bi2X9(X=Cl、Br、I)的光电特性进行理论计算,并系统阐述这3种晶体的表面效应对光电性能的影响。结果表明,3种材料的光学特性由铋原子和卤素原子最外层p轨道上的价电子主导。在可见光区中,材料的吸收峰会随卤素原子序数的增加呈现红移,其中一维结构的Cs3Bi2Cl9表面结构在光吸收能力上尤为特别且敏感;二维结构的Cs3Bi2Br9光吸收能力会受厚度影响;零维结构的Cs3Bi2I9非常稳定,且几乎不受表面特性和晶体厚度的影响。 相似文献
66.
Qian‐Lin Tang 《International journal of quantum chemistry》2013,113(16):1992-2001
Practical copper (Cu)‐based catalysts for the water–gas shift (WGS) reaction was long believed to expose a large proportion of Cu(110) planes. In this work, as an important first step toward addressing sulfur poisoning of these catalysts, the detailed mechanism for the splitting of hydrogen sulfide (H2S) on the open Cu(110) facet has been investigated in the framework of periodic, self‐consistent density functional theory (DFT‐GGA). The microkinetic model based on the first‐principles calculations has also been developed to quantitatively evaluate the two considered decomposition routes for yielding surface atomic sulfur (S*): (1) H2S → H2S* → SH* → S* and (2) 2H2S → 2H2S* → 2SH* → S* + H2S* → S* + H2S. The first pathway proceeding through unimolecular SH* dissociation was identified to be feasible, whereas the second pathway involving bimolecular SH* disproportionation made no contribution to S* formation. The molecular adsorption of H2S is the slowest elementary step of its full decomposition, being related with the large entropy term of the gas‐phase reactant under realistic reaction conditions. A comparison of thermodynamic and kinetic reactivity between the substrate and the close‐packed Cu(111) surface further shows that a loosely packed facet can promote the S* formation from H2S on Cu, thus revealing that the reaction process is structure sensitive. The present DFT and microkinetic modeling results provide a reasonably complete picture for the chemistry of H2S on the Cu(110) surface, which is a necessary basis for the design of new sulfur‐tolerant WGS catalysts. © 2013 Wiley Periodicals, Inc. 相似文献
67.
Khang Hoang 《固体物理学:研究快报》2016,10(12):915-918
Erbium (Er) doped GaN has been studied extensively for optoelectronic applications, yet its defect physics is still not well understood. In this work, we report a first‐principles hybrid density functional study of the structure, energetics, and thermodynamic transition levels of Er‐related defect complexes in GaN. We discover for the first time that ErGa–CN–VN, a defect complex of Er, a C impurity, and an N vacancy, and ErGa–ON–VN, a complex of Er, an O impurity, and an N vacancy, form defect levels at 0.18 eV and 0.46 eV below the conduction band, respectively. Together with ErGa–VN, a complex of Er and an N vacancy which has recently been found to produce a donor level at 0.61 eV, these defect complexes provide explanation for the Er‐related defect levels observed in experiments. The role of these defects in optical excitation of the luminescent Er center is also discussed. 相似文献
68.
Luke Gordon Joel B. Varley John L. Lyons Anderson Janotti Chris G. Van de Walle 《固体物理学:研究快报》2015,9(8):462-465
Achieving high levels of n‐type conductivity in AlN and high Al‐content nitride alloys is a long standing problem; significant decreases in conductivity are observed as the Al content is increased, a phenomenon that has been attributed to donors such as oxygen or silicon forming DX centers. We address this problem through a comprehensive first‐principles hybrid density functional study of potential n‐type dopants, identifying SN and SeN as two elements which are potential shallow donors because they do not undergo a DX transition. In particular, SN is highly promising as an n‐type dopant because it also has a low formation energy and hence a high solubility. (© 2015 WILEY‐VCH Verlag GmbH &Co. KGaA, Weinheim) 相似文献
69.
Pressure-induced insulator-to-metal transition (IMT) has been studied in the van der Waals compound iron thiophosphate (FePS3) using first-principles calculations within the periodic linear combination of atomic orbitals method with hybrid Hartree–Fock-DFT B3LYP functional. Our calculations reproduce correctly the IMT at ∼15 GPa, which is accompanied by a reduction of the unit cell volume and of the vdW gap. We found from the detailed analysis of the projected density of states that the 3p states of phosphorus atoms contribute significantly at the bottom of the conduction band. As a result, the collapse of the band gap occurs due to changes in the electronic structure of FePS3 induced by relative displacements of phosphorus or sulfur atoms along the c-axis direction under pressure. 相似文献
70.
Shibghatullah Muhammady Fatimah A. Noor Rena Widita Yudi Darma 《International journal of quantum chemistry》2020,120(16):e26268
We study the structural, electronic, and magnetic properties of monolayer α-PbO0.875A0.125 (A = N, F), which are calculated using first principles. As a result, N doping induces local ferromagnetism centered at the N2− site, originating from the spin-down N 2p valence states. On the other hand, F doping induces nonmagnetism and induces ab-plane deformation, where F− receives one electron to its nearest-neighboring Pb1.75+ ions. N doping redshifts the bandgap of the undoped system and transforms it to be indirect, while F doping blueshifts the bandgap through the Burstein-Moss effect. The hybridization of Pb 6p and O 2p orbitals is stronger near the A site than that of the crystal structure edge. Our result shows new insights, predicting possible experimental results for future functional device applications. 相似文献