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61.
The hard photon production from bremsstrahlung and annihilation with scattering that arise at two-loop level are estimated for a chemically non-equilibrated quark–gluon plasma in the framework of Hard Thermal Loop (HTL) resummed effective field theory. The rate of photon production is found to be suppressed due to unsaturated phase space compared to equilibrated plasma. For an unsaturated plasma, unlike the effective one-loop case, the reduction in the effective two-loop processes is found to be independent of gluon fugacity, due to an additional collinear enhancement arising from the decrease in thermal quark mass but strongly depends on quark and antiquark fugacities. It is also found that the photon production is dominated by bremsstrahlung mechanism, since the phase space suppression is higher for annihilation with scattering, in contrast to the equilibrated plasma where annihilation with scattering dominates the photon production. 相似文献
62.
Dheer Singh Anju Chopra Ravindra Kumar M. I. S. Sastry M. B. Patel B. Basu 《Chromatographia》2014,77(1-2):165-169
EN 14103 is generally used for quantification of ester content in biodiesel free of heptadecanoate ester (C17:0) or methyl nonadecanoate (C19:0), which are employed as internal standards. It was observed that ester content obtained by EN 14103 method did not match with theoretical value of biodiesel, as the method did not take care of response factors of each component to compensate for changes in detector sensitivities. In this study, the whole range of fatty acid (C6–C24:1) methyl esters have been taken into consideration for the calculation of the ester content. Methyl nonadecanoate (C19:0) was used as an internal standard. The response factors of both the saturated and unsaturated methyl esters in the range C6–C24:1 were estimated and found in the range 0.97–1.16. The ester content was calculated after applying the response factors of each methyl ester. The results obtained by this method agreed well with the theoretical value as compared to estimated value using EN14103 method. The results obtained from this method also show good correlation (R 2 = 0.98) with 1H-NMR method. Further, this method does not depend on nature of biodiesel feed stock and is applicable to all methyl biodiesel samples obtained from different raw materials. 相似文献
63.
We designed and synthesized a series of triazole-based receptors for anion recognition. Our studies demonstrated that an amide-linked triazole unit is a promising moiety for anion recognition. We synthesized various chromogenic and non-chromogenic receptors based on this moiety. Receptor 11 binds very strongly (K = 102,750 M−1) to fluoride. Receptor 18 changes color from faint yellow to orange upon binding to fluoride. 相似文献
64.
Latifi R Tahsini L Kumar D Sastry GN Nam W de Visser SP 《Chemical communications (Cambridge, England)》2011,47(38):10674-10676
Density functional theory calculations on the reactivity of a Ni(II)-superoxo complex in C-H bond activation, aromatic hydroxylation and heteroatom oxidation reactions have been explored; the Ni(II)-superoxo complex is able to react with substrates with weak C-H bonds and PPh(3). 相似文献
65.
Drug discovery continues to be one of the greatest contemporary challenges and rational application of modelling approaches is the first important step to obtain lead compounds, which can be optimised further. Virtual high throughput screening (VHTS) is one of the efficient approaches to obtain lead structures for a given target. Strategic application of different screening filters like pharmacophore mapping, shape-based, ligand-based, molecular similarity etc., in combination with other drug design protocols provide invaluable insights in lead identification and optimization. Screening of large databases using these computational methods provides potential lead compounds, thus triggering a meaningful interplay between computations and experiments. In this review, we present a critical account on the relevance of molecular modelling approaches in general, lead optimization and virtual screening methods in particular for new lead identification. The importance of developing reliable scoring functions for non-bonded interactions has been highlighted, as it is an extremely important measure for the reliability of scoring function. The lead optimization and new lead design has also been illustrated with examples. The importance of employing a combination of general and target specific screening protocols has also been highlighted. 相似文献
66.
Insights into the formation of hydrogen bonded clusters are of outstanding importance and quantum chemical calculations play a pivotal role in achieving this understanding. Structure and energetic comparison of linear, circular and standard forms of (acetamide)(n) clusters (n = 1-15) at the B3LYP/D95** level of theory including empirical dispersion correction reveals significant cooperativity of hydrogen bonding and size dependent structural preference. A substantial amount of impact of BSSE is observed in these calculations as the cluster size increases irrespective of the kind of arrangement. The interaction energy per monomer increases from dimer to 15mer by 90% in the case of the circular arrangement, by 76% in the case of the linear arrangement and by 34% in the case of the standard arrangement respectively. The cooperativity in hydrogen bonding is also manifested by a regular decrease in average OH and C-N bond distances, while average C=O and N-H bond lengths increase with increasing cluster size. Atoms-In-Molecules (AIM) analysis is used to characterize the nature of hydrogen bonding between the acetamide molecules in the cluster on the basis of electron density (ρ) values obtained at the bond critical point. An analysis of N-H bond stretching frequencies as a function of the cluster size shows a marked red shift as the cluster size increases from 1 to 15. 相似文献
67.
A fairly sensitive spectrophotometric method for the determination of ibuprofen, ketoprofen, piroxicam, diclofenac sodium, mefenamic acid or enfenamic acid in bulk samples and pharmaceutical preparations is described, based on the formation of a chloroform-soluble, coloured ion-association complex between the drug and Methylene Violet at pH 7.6. 相似文献
68.
L. Seetha Lakshmi V Sridharan DV Natarajan V Sankara Sastry T S Radhakrishnan 《Pramana》2002,58(5-6):1019-1026
Mn site is substituted with closed shell ions (Al, Ga, Ti, Zr and a certain combination of Zr and Al) and also with Fe and
Ru ions carrying the magnetic moment (S=5/2 and 2 respectively) at a fixed concentration of 5 at %. Substitution did not change either the crystal symmetry or the
oxygen stoichiometry. All substituents were found to suppress both the metal-insulator and ferromagnetic transition temperatures
(T
p(ρ) and T
C, respectively) to varied extents. Two main contributions identified for the suppression are the lattice disorder arising
due to difference in the ionic radii between the substituent (r
M) and the Mn3+ ion (r
Mn
3+) and in the case of the substituents carrying a magnetic moment, the type of magnetic coupling between the substituent and
that of the neighboring Mn ion. 相似文献
69.
A. Bharathi S. Jemima Balaselvi S. Kalavathi G. L. N. Reddy V. Sankara Sastry Y. Hariharan T. S. Radhakrishnan 《Physica C: Superconductivity and its Applications》2002,370(4):211-218
Successful replacement of B by C in the series MgB2−xCx for values of x upto 0.3 is reported. Resistivity and ac susceptibility measurements have been carried out in the samples. Solubility of carbon, inferred from the observed change in the lattice parameter with carbon content indicates that carbon substitutes upto x=0.30 into the MgB2 lattice. The superconducting transition temperature, Tc measured both by zero resistivity and the onset of the diamagnetic signal shows a systematic decrease with increase in carbon content upto x=0.30, beyond which the volume fraction decreases drastically. The temperature dependence of resistivity in the normal state fits to the Bloch–Gruneisen formula for all the carbon compositions studied. The Debye temperature, θD, extracted from the fit, is seen to decrease with carbon content from 900 to 525 K, whereas the electron–phonon interaction parameter, λ, obtained from the McMillan equation using the measured Tc and θD, is seen to increase monotonically from 0.8 in MgB2 to 0.9 in the x=0.50 sample. The ratio of the resistivities between 300 and 40 K versus Tc is seen to follow the Testardi correlation for the C substituted samples. The decrease in Tc is argued to mainly arise due to large decrease in θD with C concentration and a decrease in the hole density of states at N(EF). 相似文献
70.
C.S. Sundar Y. Hariharan A. Bharathi M. Premila V.S. Sastry G.V.N. Rao J. Janaki D.V. Natarajan K.V. Devadhasan T.S. Radhakrishnan N. Subramanian P.Ch. Sahu M. Yousuf S. Raju V.S. Raghunathan M.C. Valsakumar 《Progress in Crystal Growth and Characterization of Materials》1997,34(1-4):11-23
Amongst the other physical properties, the structure of fullerene solids, and the structural transformations with temperature, pressure and doping have all evoked considerable interest and during the last two years tremendous progress has been made in this area. This paper provides a brief review of the studies on the structural properties of pristine and doped fullerenes. The results of our own investigations are also presented. 相似文献