全文获取类型
收费全文 | 93篇 |
免费 | 74篇 |
国内免费 | 68篇 |
专业分类
化学 | 107篇 |
晶体学 | 1篇 |
力学 | 1篇 |
数学 | 1篇 |
物理学 | 125篇 |
出版年
2023年 | 2篇 |
2022年 | 2篇 |
2021年 | 1篇 |
2020年 | 2篇 |
2019年 | 5篇 |
2018年 | 3篇 |
2017年 | 2篇 |
2016年 | 3篇 |
2015年 | 6篇 |
2014年 | 9篇 |
2013年 | 21篇 |
2012年 | 16篇 |
2011年 | 13篇 |
2010年 | 14篇 |
2009年 | 10篇 |
2008年 | 17篇 |
2007年 | 27篇 |
2006年 | 13篇 |
2005年 | 12篇 |
2004年 | 7篇 |
2003年 | 6篇 |
2002年 | 9篇 |
2001年 | 2篇 |
2000年 | 3篇 |
1999年 | 3篇 |
1998年 | 1篇 |
1997年 | 1篇 |
1996年 | 1篇 |
1995年 | 3篇 |
1994年 | 1篇 |
1993年 | 2篇 |
1992年 | 1篇 |
1991年 | 2篇 |
1990年 | 1篇 |
1989年 | 1篇 |
1988年 | 1篇 |
1987年 | 1篇 |
1986年 | 1篇 |
1985年 | 1篇 |
1984年 | 1篇 |
1983年 | 1篇 |
1982年 | 1篇 |
1981年 | 1篇 |
1980年 | 1篇 |
1979年 | 1篇 |
1978年 | 1篇 |
1977年 | 1篇 |
1963年 | 1篇 |
排序方式: 共有235条查询结果,搜索用时 15 毫秒
1.
分子轨道图形理论的应用(Ⅲ)──估算E_π的断键法赵洪刚,杨开海,王长生,张继才,曹阳(辽宁师范大学化学系,大连,116022)(苏州大学化学系,苏州)关键词π电子总能量,矩,分子拓扑在分子轨道图形理论中,对一般的应用,π电子总能量Eπ的近似表达式就?.. 相似文献
2.
Terephthalamide derivatives as mimetics of helical peptides: disruption of the Bcl-x(L)/Bak interaction 总被引:4,自引:0,他引:4
Yin H Lee GI Sedey KA Rodriguez JM Wang HG Sebti SM Hamilton AD 《Journal of the American Chemical Society》2005,127(15):5463-5468
A series of Bcl-x(L)/Bak antagonists, based on a terephthalamide scaffold, was designed to mimic the alpha-helical region of the Bak peptide. These molecules showed favorable in vitro activities in disrupting the Bcl-x(L)/Bak BH3 domain complex (terephthalamides 9 and 26, K(i) = 0.78 +/- 0.07 and 1.85 +/- 0.32 microM, respectively). Extensive structure-affinity studies demonstrated a correlation between the ability of terephthalamide derivatives to disrupt Bcl-x(L)/Bak complex formation and the size of variable side chains on these molecules. Treatment of human HEK293 cells with the terephthalamide derivative 26 resulted in disruption of the Bcl-x(L)/Bax interaction in whole cells with an IC(50) of 35.0 microM. Computational docking simulations and NMR experiments suggested that the binding cleft for the BH3 domain of the Bak peptide on the surface of Bcl-x(L) is the target area for these synthetic inhibitors. 相似文献
3.
The bimolecular single collision reaction potential energy surface of an isocyanate NCO radical with a ketene CH2CO molecule was investigated by means of B3LYP and QCISD(T) methods. The computed results indicate that two possible reaction channels exist on the surface. One is an addition-elimination reaction process, in which the CH2CO molecule is attacked by the nitrogen atom at its methylene carbon atom to lead to the formation of the intermediate OCNCH2CO followed by a C-C rupture channel to the products CH2NCO+CO. The other is a direct hydrogen abstraction channel from CHzCO by the NCO radical to afford the products HCCO+HNCO. Because of a higher barrier in the hydrogen abstraction reaction than in the addition-elimination reaction, the direct hydrogen abstraction pathway can only be considered as a secondary reaction channel in the reaction kinetics of NCO+ CH2CO. The predicted results are in good agreement with previous experimental and theoretical investigations. 相似文献
4.
Fe3+-TiO2/SiO2光催化降解罗丹明B的研究 总被引:25,自引:0,他引:25
以硅胶为载体,采用溶胶-凝胶法制备了不同掺杂量的Fe3+-TiO2/SiO2光催化剂,并采用SEM,Raman和DRS等手段对其进行了分析和表征.以氙灯为光源,通过对可溶性染料罗丹明B的降解反应,考察了Fe3+-TiO2/SiO2催化剂的光催化活性,探讨了光催化反应中溶液pH值和起始浓度对催化反应的影响. 相似文献
5.
Song-Song Li Hong-Gang Yi Rong-Hua Chen 《International Journal of Theoretical Physics》2013,52(4):1175-1181
We investigate spin squeezing and quantum Fisher information in the Lipkin-Meshkov-Glick model. Approximate analytical expressions and the numerical analysis of spin squeezing and quantum Fisher information are derived. Spin squeezing and quantum Fisher information depend on the strength of the external transverse magnetic field and the anisotropic parameter 相似文献
6.
Using the in-situ liquid cell transmission electron microscopy, the three-stage growth of Pt_3Ni-Ni(OH)_2 core-shell structures at the gas-liquid interfaces was clearly observed, which consists of(1) a thermodynamically driven Pt_3Ni alloy core by the monomer attachment,(2) a nickel(Ni) shell formation due to the depletion of the Pt salt precursor, and(3) the oxidation and of the Ni shell into Ni(OH)_2 flakes. We also further observed the nucleation and growth of the Ni(OH)_2 flakes on an existing layer either at the middle part or at the step edge. More interestingly, the dynamic transformation among a Pt_3Ni alloy, Ni clusters and Ni(OH)_2 flakes was also imaged even at a high electron dose rate. 相似文献
7.
Lan?ZhangEmail author Yu-Feng?Wang Yin?Zhong Hong-Gang?Luo 《The European Physical Journal B - Condensed Matter and Complex Systems》2015,88(10):267
We investigate the pairing symmetry of the Kondo-Heisenberg model on triangular lattice, which is believed to capture the core competition of Kondo screening and local magnetic exchange interaction in heavy electron compounds. On the dominant background of the heavy fermion state, the introduction of the Heisenberg antiferromagnetic interaction (J H ) leads to superconducting pairing instability. Depending on the strength of the interactions, it is found that the pairing symmetry favours an extended s-wave for small J H and high conduction electron density but a chiral \(d_{x^2 - y^2 } + id_{xy}\)-wave for large J H and low conduction electron density, which provides a phase diagram of pairing symmetry from the calculations of the ground-state energy. The transition between these two pairing symmetries is found to be first-order. Furthermore, we also analyze the phase diagram from the pairing strengths and find that the phase diagram obtained is qualitatively consistent with that based on the ground-state energy. In addition, we propose an effective single-band BCS Hamiltonian, which is able to describe the low-energy thermodynamic behaviors of the heavy fermion superconducting states. These results further deepen the understanding of the antiferromagnetic interaction which results in a geometric frustration for the model studied. Our work may provide a possible scenario to understand the pairing symmetry of the heavy fermion superconductivity, which is one of active issues in very recent years. 相似文献
8.
>为获得综合性能更好的锂离子二次电池正极材料, 分析了Co掺杂对LixNiO2电化学性能的影响. 采用密度泛函DFT理论对LixNiO2和LixNi0.5Co0.5O2的平均放电电压和态密度进行了计算. 同时, 用共沉淀法制备了LixNiO2和LixNi0.5Co0.5O2锂离子二次电池正极材料, 并对其进行了XRD结构分析和恒流充放电测试. 实验和计算结果表明: 随锂离子嵌入正极(电池放电), 电池的电压逐渐降低, 材料的态密度峰向低能量方向移动; 与LixNiO2相比, LixNi0.5Co0.5O2的电压平台相对较高(当0.25≤x≤0.5), 而且在Li+嵌/脱时, LixNi0.5Co0.5O2的结构变化相对较小; Co离子的掺入, 减小了NiO6八面体的畸变度, 使材料的电化学稳定性得以提高. 在钴掺杂镍酸锂体系中, NiO6和CoO6具有相互的稳定作用. 相似文献
9.
10.
为了解释锂离子二次电池正极材料LiNi0.5Co0.5O2具有的优良充放电循环性能和高比容量特征,采用基于密度泛函理论(DFT)的第一性原理计算方法对LiNi0.5Co0.5O2和LiNiO2的相关特性进行了研究。结果表明LiNi0.5Co0.5O2的结构稳定性优于LiNiO2的原因在于充放电过程中体系中Ni、Co离子交替存在的价电子构型t2g6eg0。依据LiNi0.5Co0.5O2体系中Ni离子和Co离子相互独立的电极反应提出了适用于LiNixCo1-xO2(0≤x≤1)体系的独立充放电机理(0.2C、3.0~4.2 V vs Li+/Li),并得到实验的证实。 相似文献