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81.
Polyoxometalates (POMs)containingKegginmoi etieshavebeenreceivingextensiveattentioninrecentyearsowingtotheirgreatfundamentalandpracticalinter est .1Especiallytheunusualelectronicproperty (highnegativecharges) ,oneofthemostimportantpropertiesofPOMs ,haspoten… 相似文献
82.
The time-resolved tryptophyl fluorescence of alpha-chymotrypsin A and alpha-chymotrypsin in the crystalline state and in buffer solution at room temperature was analyzed globally. Triple-exponential decay functions are necessary to adequately describe the tryptophyl fluorescence decay surfaces of the protein powders as a function of hydration and in solution. The fluorescence lifetimes of alpha-chymotrypsinogen A (tau 1 = 0.32, tau 2 = 1.30 ns, tau 3 = 3.98 ns) and alpha-chymotrypsin(tau 1 = 0.66 n s, tau 2 = 2.26 ns, tau 3 = 5.40 ns) are constant over the entire hydration range. The spectral positions of the decay-associated spectra of the hydrated powders do not shift as a function of hydration. This indicates that the structures of the zymogen and the active enzyme are unaffected by hydration. The lifetimes of alpha-chymotrypsinogen A in phosphate buffer pH 7.4 are tau 1 = 0.37 ns, tau 2 = 1.17 ns and tau 3 = 3.44 ns while the respective values of alpha-chymotrypsin are tau 1 = 0.47 ns, tau 2 = 1.40 and tau 1 = 3.89 ns. 相似文献
83.
84.
A Note on Sampling from Combinations of Distributions 总被引:1,自引:0,他引:1
A rejection technique is described for sampling from a combinationof distributions with negative weights for some of the components. 相似文献
85.
In this paper, it is demonstrated how a direct stiffness method for wavepropagation in multilayered saturated poroelastic media, based on integraltransform techniques, can be modified to account for a small amount of gasin the pores. Unsaturated media with small gas fractions can be treatedusing Smeulders extension of Biots poroelastic theory. The effect of thepresence of gas bubbles on the fluid bulk modulus and the dispersioncharacteristics of a water-saturated sand of Mol is demonstrated. Thedirect stiffness method is illustrated with a numerical example wheretransient wave propagation in a dry, saturated and unsaturated halfspaceis considered. 相似文献
86.
用相对论有效原子实势 (RECP)和密度泛函 (B3LYP SDD)方法研究了UH ,UH2 基态和低激发态的结构和势能函数 ,导出了分子的光谱数据 .结果表明 ,UH和UH2 的基电子状态分别为X4 Π和X3A2 ,离解能分别为 2 .886eV和5 .2 4 9eV ,UH2 具有C2v对称性 ,得到了UH和UH2 的几个不同的低激发态的结构与光谱数据 .应用多体项展式理论以及数字拟合方法 ,计算得到了UH分子和基态UH2 三原子分子的分析势能函数 ,该函数正确反映了UH和UH2分子的结构特征 ,可用于研究UHH的微观反应动力学 . 相似文献
87.
88.
JUAN E. PERALTA VERÓNICA BARONE MARTÍN C. RUIZ DE AZÚA RUBÉN H. CONTRERAS 《Molecular physics》2013,111(8):655-661
In this work an implementation of the FPT-DFT approach for calculating the spin-dipolar contribution to NMR spin-spin coupling constants is presented. This method was tested in a set of small molecules, giving results in excellent agreement when comparing them with values taken from the literature, which were obtained with state-of-the-art calculations. To obtain an insight into the relative importance of the spin-dipolar contribution in unsaturated compounds, calculations of J(F,C), J(F,F) and J(F,H) couplings in 1,2-, 1,3-, and 1,4-difluorobenzenes were performed. An important spin-dipolar contribution to 3 J(F, F) and 5 J(F,F) was found, suggesting that this term might be important in some cases. When performing DFT calculations the non-singlet instabilities usually found in unsaturated compounds are overcome. 相似文献
89.
Ko S Hoke ET Pandey L Hong S Mondal R Risko C Yi Y Noriega R McGehee MD Brédas JL Salleo A Bao Z 《Journal of the American Chemical Society》2012,134(11):5222-5232
Conjugated polymers with nearly planar backbones have been the most commonly investigated materials for organic-based electronic devices. More twisted polymer backbones have been shown to achieve larger open-circuit voltages in solar cells, though with decreased short-circuit current densities. We systematically impose twists within a family of poly(hexylthiophene)s and examine their influence on the performance of polymer:fullerene bulk heterojunction (BHJ) solar cells. A simple chemical modification concerning the number and placement of alkyl side chains along the conjugated backbone is used to control the degree of backbone twisting. Density functional theory calculations were carried out on a series of oligothiophene structures to provide insights on how the sterically induced twisting influences the geometric, electronic, and optical properties. Grazing incidence X-ray scattering measurements were performed to investigate how the thin-film packing structure was affected. The open-circuit voltage and charge-transfer state energy of the polymer:fullerene BHJ solar cells increased substantially with the degree of twist induced within the conjugated backbone--due to an increase in the polymer ionization potential--while the short-circuit current decreased as a result of a larger optical gap and lower hole mobility. A controlled, moderate degree of twist along the poly(3,4-dihexyl-2,2':5',2'-terthiophene) (PDHTT) conjugated backbone led to a 19% enhancement in the open-circuit voltage (0.735 V) vs poly(3-hexylthiophene)-based devices, while similar short-circuit current densities, fill factors, and hole-carrier mobilities were maintained. These factors resulted in a power conversion efficiency of 4.2% for a PDHTT:[6,6]-phenyl-C(71)-butyric acid methyl ester (PC(71)BM) blend solar cell without thermal annealing. This simple approach reveals a molecular design avenue to increase open-circuit voltage while retaining the short-circuit current. 相似文献
90.
EDUARDO DE RAFAEL 《Pramana》2012,78(6):927-946
In the large-N c limit of QCD, two-point functions of local operators become harmonic sums. I review some properties which follow from this fact and which are relevant for phenomenological applications. This has led us to consider a class of analytic number theory functions as toy models of large-N c QCD which also is discussed. 相似文献