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11.
A. S. Zyubin S. N. Dedyulin V. I. Shtanov L. V. Yashina 《Russian Journal of Inorganic Chemistry》2007,52(1):83-91
Cluster simulation of the bulk and surface of crystalline lead telluride has been performed in the framework of the hybrid density functional theory B3LYP method with the use of the LANL2 pseudopotential with the corresponding double-zeta basis set. Different variants of doping germanium atoms in a PbTe single crystal and at its surface have been examined. Clusters of different sizes have been considered. For the optimal cluster, containing 112 atoms, the state where a germanium atom occupies a cationic position is the most stable. Impurity atoms, as well as impurity atoms and vacancies, show a weak tendency for association. Formation of a singular surface is accompanied by differential relaxation. The charge state of germanium atoms in the bulk and at the surface is virtually the same and somewhat decreases upon association with vacancies. 相似文献
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A. S. Zyubin T. S. Zyubina Yu. A. Dobrovol’skii V. M. Volokhov Z. G. Bazhanova 《Russian Journal of Inorganic Chemistry》2011,56(8):1290-1300
The interaction of molecular hydrogen with platinum clusters of different size has been modeled by the density functional
theory method within the generalized gradient approximation (GGA). The cluster size turns out to have little effect on the
interaction energy, whereas the effect of the cluster structure is rather significant. The most efficient interaction with
hydrogen is observed for clusters with a structure resembling the crystal structure of platinum metal. In such clusters, the
hydrogen molecule is attached to its surface without a barrier. Configurations with the bidentate hydrogen coordination are
the most stable ones. The H atoms can migrate over the cluster surface, overcoming moderate potential barriers of ∼0.3–0.4
eV. 相似文献
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V. I. Alekseev T. S. Zyubina A. S. Zyubin A. V. Baluev 《Russian Chemical Bulletin》1989,38(10):2092-2096
An electron impact technique has been used for the direct determination of the ionization potential (IP) of the ClO3 radical and the electron affinity (EA) of the ClO3 and ClO4 radicals. By means of quantum-chemical calculations taking into account configuration interaction within the framework of the third-order perturbation theory of Miller and Plesset, it has been shown that, for this class of compounds, upon ionization, there are no significant excess energies related to processes of isomerization and electronic excitation. The theoretical and experimental values of the IP and EA are in agreement within 0.5 eV.Translated from Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, No. 10, pp. 2278–2282, October, 1989. 相似文献
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A. S. Zyubin T. S. Zyubina Yu. A. Dobrovol’skii V. M. Volokhov 《Russian Journal of Inorganic Chemistry》2018,63(1):69-77
The bulk and surface of crystalline lithium-ion conductor Li10GeP2S12 have been modeled by the density functional theory method in the generalized gradient approximation (GGA). It has been found that barriers to the migration of cations are small both along and across the unit cell, and that in this compound, ionic conductivity is possible in three dimensions. Modeling of the crystal surface has shown that it has a “bumpy” structure and poorly contacts with “hard” crystalline surfaces. With liquid electrolytes (for example, DMSO), such problems do not arise, and lithium cations can pass from one electrolyte to another without overcoming significant potential barriers. Upon contact with metallic lithium, Li10GeP2S12 decomposes. 相似文献
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A. S. Zyubin E. A. Chechetkina S. A. Dembovskii 《Russian Journal of Inorganic Chemistry》2012,57(6):843-845
Interactions of intrinsic and impurity local diamagnetic defects in amorphous selenium doped with tellurium were modeled in the cluster approximation with inclusion of electron correlation at the second-order perturbation theory (MP2) level. It was shown that formation of fourfold coordinated hypervalent configurations involving Se and Te atoms is significantly energetically favorable, and the local region energy can be 1 eV lower than the energy of the surrounding region composed of ??normal?? two-coordinate selenium atoms simulating the continuous random network of glass. 相似文献
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1. | A nonempirical calculations in a 3-21G basis using the unrestricted Hartree-Fock method predicts a molecular structure for the phenoxyl radical which is intermediate between the structure of the original phenol and the diene form; the restricted Hartree-Fock method gives less reliable data on the geometric structure and the spin density distribution of the PhO. radical and on the O-H bond energy of the phenol. |
2. | Comparison of the energies calculated in the 4-31G basis for structural isomersof the phenoxyl radical shows that the phenyl ring is easily deformed. |