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运用密度泛函理论和非平衡格林函数结合的方法,研究电极区N掺杂对扶手椅型石墨烯纳米带电子输运特性的影响.结果表明,与本征扶手椅型石墨烯纳米带电流-电压曲线相比,宽度为7的石墨烯纳米带电流-电压曲线表现出明显的不对称性,其中心N掺杂表现强烈的整流特性,整流系数达到102数量级,且将N原子从电极区中心位置移动到边缘,整流特性减弱.研究结果表明宽度为7的扶手椅型石墨烯纳米带出现强整流现象的原因主要是负向偏压下能量窗内没有透射峰引起的,该研究结果对将来石墨烯整流器件的设计具有重要的意义. 相似文献
104.
研制了基于菲佐干涉仪的测风激光雷达系统,并使用高斯拟合法和最大似然法反演风速,对两种风速反演方法进行了分析,结果表明:风速较小时,两种方法具有相似的风速反演精度,但高斯拟合法收敛快、受条纹信噪比影响较小;风速较大时,高斯拟合法会由于条纹移出而产生较大误差,而最大似然法在处理风速较大情况时具有优势。实际风速测量时,应根据风速估计值的大小,采用两种方法分别处理大风速和小风速时的情况。最后,使用研制的测风激光雷达系统和风速反演算法,得到了1.5 km以内的大气风速廓线。 相似文献
105.
Ar+激光辐照下离体猪鼻咽组织的热响应特性 总被引:3,自引:1,他引:3
为了获得用于鼻咽癌(NPC)光活检的Ar^ 激光对鼻咽组织的安全光剂量阈值,实验测定了离体猪鼻咽组织在Ar^ 激光辐照下不同位置的温度分布,重点研究了辐照功率密度和波长对组织中温度分布的影响。实验结果表明,组织中的温度分布与探测位置、激光波长以及激光辐照功率密度有关。在同一波长激光辐射下,组织中的温度随着辐照激光功率密度的增大而增大,当辐照功率密度达到1.85W/cm^2时,鼻咽组织黏膜下层的温度可超过41.5℃;在相同功率密度激光的辐照下,波长为514.5nm的激光照射鼻咽组织时的光热效应较488nm波长明显。 相似文献
106.
Joshua Lee Yuheng Bu Prasanna Sattigeri Rameswar Panda Gregory W. Wornell Leonid Karlinsky Rogerio Schmidt Feris 《Entropy (Basel, Switzerland)》2022,24(4)
As machine learning algorithms grow in popularity and diversify to many industries, ethical and legal concerns regarding their fairness have become increasingly relevant. We explore the problem of algorithmic fairness, taking an information–theoretic view. The maximal correlation framework is introduced for expressing fairness constraints and is shown to be capable of being used to derive regularizers that enforce independence and separation-based fairness criteria, which admit optimization algorithms for both discrete and continuous variables that are more computationally efficient than existing algorithms. We show that these algorithms provide smooth performance–fairness tradeoff curves and perform competitively with state-of-the-art methods on both discrete datasets (COMPAS, Adult) and continuous datasets (Communities and Crimes). 相似文献
107.
The tittle compounds have directly been synthesized by one-step reaction of two different aldehydes in the presence of ammonia in good to excellent yields. 相似文献
108.
Lukáš Bučinský Stanislav Biskupič Dylan Jayatilaka 《Theoretical chemistry accounts》2011,129(2):181-197
The 2nd order Douglas-Kroll-Hess (DKH2) and the Infinite Order Two Component (IOTC) radial distributions of electron density
of canonical Hartree-Fock (HF) orbitals of radon atom are presented. Furthermore, the total electron density is revisited.
The picture change error (PCE) correction is investigated by analytical means. The point charge model of nucleus and the Gaussian
nucleus model are employed. The basis set is extrapolated by means of including tight s and also p Gaussians within the original triple zeta basis set. It is found that the DKH1 PCE corrected DKH2 total electron and s orbital contact densities are negative for the point charge model of nucleus if tight enough s Gaussians are included in the basis set. It is shown that this failure is caused due to the missing terms of the second order
Douglas-Kroll transformation for the DKH2 electron density. PCE is found the most striking in the DKH2/IOTC electron density
of s orbitals close to the nucleus. The radial distributions of the 2-component p
1/2 orbital densities are considerably affected by PCE at the nucleus as well. Furthermore, the PCE corrected DKH2/IOTC scalar
p orbital densities have a non-zero value of electron density at nucleus and can be considered as an spin-orbit (SO) average
of the p
1/2 and p
3/2 orbitals. The d and f orbitals are affected by PCE in the vicinity of the nucleus only little. The PCE corrected DKH2 and IOTC radial distributions
of orbital densities are nodeless, which is completely in agreement with the radial distribution of the analytic or numeric
DCH orbital densities. 相似文献
109.
Laibin Zhang Huifang Li Jilai Li Xiaohua Chen Yuxiang Bu 《Journal of computational chemistry》2010,31(4):825-836
A comprehensive theoretical study of electronic transitions of naphtho‐homologated base analogs, namely, yy‐T , yy‐C , yy‐A , and yy‐G , was performed. The nature of the low‐lying excited states is discussed, and the results are compared with those from experiment and also with those of y‐bases. Geometrical characteristics of the lowest excited singlet ππ* and nπ* states were explored using the CIS method, and the effects of methanol solution and paring with their complementary natural bases on the relevant absorption and emission spectra of these modified bases were examined. The calculated excitation and emission energies agree well with the measured data, where experimental results are available. In methanol solution, the fluorescence from yy‐A and yy‐G would be expected to occur around 539 and 562 nm, respectively, suggesting that yy‐A is a green‐colored fluorophore, whereas yy‐G is a yellow‐colored fluorophore. The methanol solution was found to red‐shift both the absorption and emission maxima of yy‐A , yy‐T , and yy‐C , but blue‐shift those for yy‐G . Generally, though base pairing has no significant effects on the absorption and fluorescence maxima of yy‐A , yy‐C , and yy‐T , it blue‐shifts those for yy‐G . © 2009 Wiley Periodicals, Inc. J Comput Chem 2010 相似文献
110.