全文获取类型
收费全文 | 5477篇 |
免费 | 1169篇 |
国内免费 | 1183篇 |
专业分类
化学 | 5140篇 |
晶体学 | 182篇 |
力学 | 14篇 |
综合类 | 31篇 |
数学 | 10篇 |
物理学 | 2452篇 |
出版年
2024年 | 16篇 |
2023年 | 89篇 |
2022年 | 206篇 |
2021年 | 217篇 |
2020年 | 304篇 |
2019年 | 243篇 |
2018年 | 183篇 |
2017年 | 212篇 |
2016年 | 286篇 |
2015年 | 268篇 |
2014年 | 345篇 |
2013年 | 611篇 |
2012年 | 415篇 |
2011年 | 391篇 |
2010年 | 301篇 |
2009年 | 347篇 |
2008年 | 364篇 |
2007年 | 402篇 |
2006年 | 354篇 |
2005年 | 281篇 |
2004年 | 251篇 |
2003年 | 254篇 |
2002年 | 178篇 |
2001年 | 204篇 |
2000年 | 154篇 |
1999年 | 148篇 |
1998年 | 111篇 |
1997年 | 94篇 |
1996年 | 84篇 |
1995年 | 79篇 |
1994年 | 70篇 |
1993年 | 51篇 |
1992年 | 52篇 |
1991年 | 38篇 |
1990年 | 34篇 |
1989年 | 33篇 |
1988年 | 18篇 |
1987年 | 20篇 |
1986年 | 16篇 |
1985年 | 11篇 |
1984年 | 13篇 |
1983年 | 11篇 |
1982年 | 10篇 |
1981年 | 8篇 |
1980年 | 12篇 |
1979年 | 8篇 |
1976年 | 5篇 |
1975年 | 4篇 |
1974年 | 5篇 |
1973年 | 5篇 |
排序方式: 共有7829条查询结果,搜索用时 15 毫秒
1.
2.
采用基于密度泛函理论的第一性原理赝势平面波方法对Sc、Ce单掺和共掺后CrSi2的几何结构、电子结构、复介电函数、吸收系数和光电导率进行了计算。结果表明:Sc、Ce掺杂CrSi2的晶格常数增大,带隙变小。本征CrSi2的带隙为0.386 eV,Sc、Ce单掺及共掺CrSi2的禁带宽度分别减小至0.245 eV、0.232 eV、0.198 eV,费米能级均向低能区移动进入价带。由于Sc的3d态电子和Ce的4f态电子的影响,Sc、Ce掺杂的CrSi2在导带下方出现了杂质能级。掺杂后的CrSi2介电函数虚部第一介电峰峰值增加且向低能方向移动,说明Sc、Ce掺杂使得CrSi2在低能区的光跃迁强度增强,Sc-Ce共掺时更明显。Sc、Ce掺杂的CrSi2吸收边在低能方向发生红移,在能量大于21.6 eV特别是在位于31.3 eV的较高能量附近,本征CrSi2几乎不吸收光子,Sc单掺和Sc-Ce共掺CrSi2吸收光子的能力有所增强,并在E=31.3 eV附近形成了第二吸收峰。说明掺杂Sc、Ce改善了CrSi2对红外和较高能区光子的吸收。在小于3.91 eV的低能区掺杂后的CrSi2光电导率增加。在20.01 eV<E<34.21 eV时,本征CrSi2光电导率为零,但Sc、Ce掺杂后的体系不为零,掺杂拓宽了CrSi2的光响应范围。研究结果为CrSi2基光电器件的应用与设计提供了理论依据。 相似文献
3.
4.
Ab initio calculations have been performed to investigate some of the spectroscopic properties, like geometry, frequency, electron affinity, ionization potential and finally adiabatic bond dissociation energies (BDEs) of lead monohalides, lead dihalides and their ions viz. PbX, PbX±, PbX2, (X ?= ?F, Cl, Br, I) in their ground state at the QCISD(T)//MP2 level of theory using correlation consistent basis sets. For the validation of MP2 optimized geometry and frequency, we further obtained geometry and frequency of all the neutral and ionic systems using QCISD(T) method with the same basis sets. The BDEs of PbX2 molecules are calculated using the BDEs of ions and taking ionization potential and electron affinity of various systems. The calculated values are found in good agreement with the available data. Most of the data for ionic systems are reported first time in literature. 相似文献
5.
《Arabian Journal of Chemistry》2022,15(9):104080
In the present study, a dual recognition strategy for ultrasensitive detection of Hg2+ was successfully developed for the first time based on aptamer functionalized sulfur quantum dots (Apt-SQDs). The developed Apt-SQDs not only retained the good fluorescence properties of quantum dots but also overcame the problem of poor selectivity of SQDs for heavy metal ions. This system used the dual recognition strategy, including the combination of Sx2? and Hg2+ and T-Hg2+-T structures to excellently identify and capture Hg2+, and an ultrahigh sensitivity fluorescent aptasensor was fabricated. The fluorescent aptasensor had a good response to Hg2+ at concentrations ranging of 10?15 to 10?7 M with an ultralow limit of detection of 0.3 fM, and the response to other metal ions was far less than that to Hg2+. It was successfully applied to detect Hg2+ in nearby environmental water samples (tap water, lake water and river water) with a good recovery rate. Moreover, portable test papers that would be useful for Hg2+ monitoring in environmental water were designed. The dual recognition strategy not only achieves ultrasensitive fluorescent detection of Hg2+ but also provides a new insight into the further expansion of the application of SQDs. 相似文献
6.
WS2由于其优异的物理和光电性质引起了广泛关注。本研究基于第一性原理计算方法,探索了本征单层WS2及不同浓度W原子替位钇(Y)掺杂WS2的电子结构和光学特性。结果表明本征单层WS2为带隙1.814 eV的直接带隙半导体。进行4%浓度(原子数分数)的Y原子掺杂后,带隙减小为1.508 eV,依旧保持着直接带隙的特性,随着Y掺杂浓度的不断增大,掺杂WS2带隙进一步减小,当浓度达到25%时,能带结构转变为0.658 eV的间接带隙,WS2表现出磁性。适量浓度的掺杂可以提高材料的导电性能,且掺杂浓度增大时,体系依旧保持着透明性并且在红外光和可见光区对光子的吸收能力、材料的介电性能都有着显著提高。本文为WS2二维材料相关光电器件的研究提供了理论依据。 相似文献
7.
Dr. Nataliia S. Kariaka Dr. Victor A. Trush Dr. Viktoriya V. Dyakonenko Dr. Svitlana V. Shishkina Dr. Sergii S. Smola Dr. Nataliia V. Rusakova Dr. Tetiana Y. Sliva Dr. Paula Gawryszewska Dr. Albano N. Carneiro Neto Prof. Dr. Oscar L. Malta Prof. Dr. Vladimir M. Amirkhanov 《Chemphyschem》2022,23(14):e202200129
New lanthanide dimethyl-N-benzoylamidophosphate (HL) based tetrakis-complexes NEt4[LnL4] (Ln3+=La, Nd, Sm, Eu, Gd, Tb, Dy) are reported. The complexes are characterized by means of NMR, IR, absorption, and luminescent spectroscopy as well as by elemental, X-Ray, and thermal gravimetric analyses. The phenyl groups of the four ligands of the complex anion are directed towards one side, while the methoxy groups are directed in the opposite side, which makes the complexes under consideration structurally similar to calixarenes. The effect of changing the alkali metal counterion to the organic cation NEt4+ on the structure and properties of the tetrakis-complex [LnL4]- is analyzed. The complexes exhibit bright characteristic for respective lanthanides luminescence. Rather high intensity of the band of 5D0→7F4 transition, observed in the luminescence spectrum of NEt4[EuL4], is discussed based on theoretical calculations. 相似文献
8.
氮气分子具有高的化学惰性, 氮气的活化与转化充满挑战. 含氮有机物在国民经济发展中具有广泛且重要的价值, 实现温和条件下由氮气直接转化为含氮有机物在科学和经济上均具有重要意义. 目前对氮气的活化与转化的研究主要集中在主族与过渡金属配合物, 稀土和锕系元素由于具有特殊的电子结构, 在氮气的活化与转化领域展现出了区别于主族和过渡金属的特殊反应活性. 我国作为稀土和钍资源大国, 开展稀土及锕系元素的固氮转化研究具有重要的战略意义. 本综述归纳和总结了过去五年内稀土和锕系金属氮气配合物的合成, 以及由稀土和锕系配合物促进的以氮气为原料生成含氮有机物的研究. 相似文献
9.
《Arabian Journal of Chemistry》2022,15(11):104176
In this work, a new highly selective and sensitive fluorescent sensor for detecting Cu2+ was developed based on rhodamine fluorophore. It displayed strong fluorescence “turn-on” effect upon addition of Cu2+, and possessed the function of naked eye recognition. The fluorescence enhancement also enabled the sensor to quantitatively analyze Cu2+ due to the formation of a stable 1:1 metal–ligand complex in a short time, and the complex possesses relatively good pH stability. In addition, the density functional theory calculations were adopted to investigate the molecular orbitals as well as the spatial structure. Simultaneously, the cell imaging and zebra fish experiments provided a broader application prospect in biological system. 相似文献