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41.
    
The conventional electrostatic charge models (PD-AC) are constructed so as to reproduce the molecular electrostatic potential (MESP) on and beyond the van der Waals’ (vdW) surface. The MESP distribution has recently [S R Gadre, S A Kulkarni and I H Shrivastava (1992)J. Chem. Phys. 96 5253] been shown to exhibit rich topographical features. With this in view, a detailed topographical comparison of the MESP derived from the charge models, with the respectiveab initio (MO) ones is taken up for water, hydrogen sulphide, methane and benzene molecules as test cases. It is shown that the point charge models have a fundamental lacuna, viz. they fail to mimic the essential topographical features of MESP. A new model incorporating a small number of floating spherical Gaussians is shown to restore all the critical features of the molecules under study. A comparative study of the standard deviations of MESP derived from charge models on scaled vdW surfaces further reveals that the present model leads to a better representation ofab initio MESP.  相似文献   
42.
Condensation of hydroxybenzaldehydes viz., 2,3,4-trihydroxy-, 2,4-dihydroxy-, 2,4-dihydroxy-6-methyl-, and 2,4-dihydroxy-3-iodo-6-methylbenzaldehydes with buta-1,3-diene in the presence of orthophosphoric acid yields crotylbenzaldehydes in one step. The latter compounds on cyclisation afford the corresponding 2-methylformylchromans.
Eine einfache Synthese von Crotylbenzaldehyden und 2-Methylformyl-chromanen
Zusammenfassung Die Kondensation von Hydroxybenzaldehyden (2,3,4-Trihydroxy-, 2,4-Dihydroxy-, 2,4-Dihydroxy-6-methyl-, und 2,4-Dihydroxy-3-jod-6-methyl-benzaldehyd) mit Buta-1,3-dien in Gegenwart von Orthophosphorsäure ergibt in einer Stufe Crotylbenzaldehyde. Diese lassen sich durch Cyclisierung zu den entsprechenden 2-Methylformylchromanen umsetzen.
  相似文献   
43.
K N Shrivastava 《Pramana》1985,25(4):491-496
We find that in the spin-polarized hydrogen, Bose condensation occurs for certain quantized values of the magnetic field. Once the field is fixed, sweeping of the radio-frequency results in nuclear magnetic resonance so that condensation and NMR occur simultaneously. We have found that nuclear self-induced transparency occurs. A new excitation designated by the present author as superboojum, which is a discontinuity in the hydrodynamic equations in spin-polarized hydrogen having finite nuclear as well as electronic spin is discovered.  相似文献   
44.
Condensation of orcinol with 2-methylbuta-1,3-diene (isoprene) has been achieved in the presence of orthophosphoric acid as catalyst leading to the exclusive formation of 2,2-dimethylchromans in one step. A novel route for the synthesis of 5-methylxanthyletin derivatives is described.  相似文献   
45.
Polyvinyl alcohol films were irradiated to 90 MeV O 6+ and 150 MeV Si 14+ ions at fluence ranging from 1010 to 1012 ions/cm2. The observed changes in optical energy gap of this polymer have been investigated and results are tried to be explained in terms of energy transferred by the incident ions. It has been noticed that the value of optical energy gap decreases with increasing energy loss during the ion–polymer interaction process.  相似文献   
46.
The von Mises equivalent strain increment is derived for the case of large strain simple shear (torsion testing). This is used, in conjunction with the von Mises yield surface, to define the von Mises equivalent stress as well as the incremental work per unit volume. Integration of the equivalent strain increment leads to the definition of the von Mises equivalent strain for torsion. The Hencky equivalent strain increment is derived from the Hencky strain defined as the logarithm of the semi major and minor axes of the strain ellipse. This is then used, via the incremental work, to derive the ‘Hencky equivalent stress’. In the Onaka approach, the numerical values of the principal strain increments were integrated without taking into account the continuous rotation of the strain ellipse. This invalid operation leads to an expression for the equivalent strain increment that cannot be applied to the large strains considered by Onaka. Using the correct increments of the Hencky strain, it is shown that the shear strain increments turn negative and consequently, the incremental work becomes negative when the shear is large.  相似文献   
47.
Advances in NMR instrumentation and pulse sequence design have resulted in easier acquisition of Residual Dipolar Coupling (RDC) data. However, computational and theoretical analysis of this type of data has continued to challenge the international community of investigators because of their complexity and rich information content. Contemporary use of RDC data has required a-priori assignment, which significantly increases the overall cost of structural analysis. This article introduces a novel algorithm that utilizes unassigned RDC data acquired from multiple alignment media (nD-RDC, n  3) for simultaneous extraction of the relative order tensor matrices and reconstruction of the interacting vectors in space.Estimation of the relative order tensors and reconstruction of the interacting vectors can be invaluable in a number of endeavors. An example application has been presented where the reconstructed vectors have been used to quantify the fitness of a template protein structure to the unknown protein structure. This work has other important direct applications such as verification of the novelty of an unknown protein and validation of the accuracy of an available protein structure model in drug design. More importantly, the presented work has the potential to bridge the gap between experimental and computational methods of structure determination.  相似文献   
48.
NiFe2O4 nanoparticles have been synthesized by co-precipitation method at 145°C in N2 atmosphere using ethylene glycol as solvent and capping agent. This gives the promising synthesis route for nanoparticles at low temperature. The as-synthesized NiFe2O4 is subsequently heated at 400°C, 500°C, 700°C and 800°C. Crystallite size increases with the heat treatment temperature. The heat treatment temperature has direct effect on the electron paramagnetic resonance and intrinsic magnetic properties. The room temperature Mössbauer spectrum of the 800°C heated sample shows the two sextets pattern indicating that the sample is ferrimagnetic and Fe3?+? ions occupy both tetrahedral and octahedral sites of spinel structure.  相似文献   
49.
A series of nano-crystalline CoxAg100−x solid solutions have been prepared by NaBH4 reduction of the corresponding metal salts at room temperature in Ar gas flow. Alloys heat-treated at 600 °C in Ar/H2 (5%) show the evolution of metastable fcc Co precipitates in Ag. Magnetic studies indicate that all the compositions are ferromagnetic with Curie temperatures >400 K. For a nominal composition of Co60Ag40, heat-treated at 600 °C, an effective negative magneto-resistance (MR) ratio of the order of ∼21% at 350 K, at 2 T is observed. This could arise from the influence of magnetic field on the electron–phonon scattering effects near to Tc and to the spin-mixing scattering by magnons.  相似文献   
50.
We have used the density functional theory to make the models of GexSe1?x glass for which the energy is a minimum. The clusters, Ge2Se2, Ge2Se3, Ge3Se, Ge3Se2, Ge4Se, GeSe3, GeSe4, chain mode zig-zag Ge4Se3, corner sharing GeSe4, and edge sharing Ge2Se6, have been made successfully and their vibrational spectra have been calculated from the first principles. We are able to optimize the bond distances as well as the bond angles. The calculated values of the frequencies of vibrations of the various clusters have been compared with those obtained from the experimental Raman spectra of actual glasses, GexSe1?x(0 < x < 0.3). The local concentration, x within 0.25 nm is nonuniform in the amorphous material. When the same cluster occurs in two stable configurations, low frequency vibrations of frequency, ν < 100 cm?1, are found. The corner sharing GeSe4 has low frequency modes at 54 cm?1 and 93 cm?1 whereas these modes disappear in the pyramidal configuration. The low frequency modes are therefore associated with the breaking of C4 symmetry of the pyramidal configuration. The computed vibrational frequencies of clusters Ge3, Ge4Se3, Ge2Se3, GeSe3 and Ge3Se2 are actually present in the Raman spectra of the glass, GexSe1?x(0 < x < 0.3).  相似文献   
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