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N. V. Maltseva V. A. Golovin Yu. O. Chikunova E. N. Gribov 《Russian Journal of Electrochemistry》2018,54(5):426-432
The effect of electrochemical and gas-phase activation of high-surface-area carbon black Ketjen Black EC 600 DJ on its stability and electrochemical capacitance is studied. The electrochemical activation is carried out according to the “start–stop” protocol (1–1.5 V, 0.5 V/s). The stability of samples is assessed based on variation of their effective resistance (based on the results of cyclic voltammetry (CVA)) and electrochemical capacitance (based on CVA and galvanostatic data) with the cycle number. The changes in the texture and surface properties of activated samples are studied by the methods of nitrogen low-temperature adsorption and X-ray photoelectron spectroscopy. The gas-phase activation of high-surface-area carbon black Ketjen Black EС 600 DJ is shown to impair its stability, while the electrochemical oxidation of carbonblack samples leads to a considerable (two-fold) increase in their electrochemical capacitance. 相似文献
314.
L. A. Gribov 《Journal of Structural Chemistry》2018,59(3):503-505
The choice of the form of a potential function in calculating the characteristics of stationary states for atomic vibrations in a molecule is discussed. With regard to the features of the purely Coulomb potential and general considerations on the stable states of a bound nucleus set, and also a decrease in distances between the energy levels with increasing excitation energies, it is proposed to use a potential in the form of the “overturned” multidimensional Gaussian. It is demonstrated that this problem is solved by a variational procedure in the basis of products of one-dimensional functions forming a complete set. 相似文献
315.
L. A. Gribov 《Journal of Applied Spectroscopy》2010,77(1):1-5
A new approach to calculate energy levels and wave functions of polyatomic molecules with a definite geometric structure of
the system assumed from the very beginning has been suggested. The effect of nuclear vibrations has been taken into account
explicitly when separating variables in the Hamiltonian of the electronic state problem. The problem of the energy matrix
formation has been discussed. It has been shown that some common patterns in higher-order vibrational spectra and in vibronic
spectra can be explained without using concepts of anharmonism and changing the potential well parameters for an electron-excited
state as compared to those for the ground state. 相似文献
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The model of the gravitationally neutral Universe (GNU), i.e., a giant but finite 3D Ball expanding in the infinite static Euclidean space, is considered. The model is based on the antigravitation between particles and antiparticles. The GNU Ball is filled equally by matter and antimatter clusters and freely expands after epochs of partial annihilation and recombination. The abandonment of the cosmological principle and the problem of our Galaxy position in the GNU Ball are discussed. 相似文献
318.
The reduced matrix elements of the component z i of the inter-electronic spin-other-orbit interaction have been calculated for all the states of the atomic f shell. Three of the z i , each of which belongs to the irreducible representation (30) of Racah's group G2, are found to exhibit matrix elements that are often related to one another in ways that go beyond what the Wigner-Eckart theorem, generalized to G2, would predict. Examples are presented for matrix elements whose bras belong to the IR (20) of G2 and whose kets belong to (31). The challenges to current theory are discussed. 相似文献
319.
Comparative calculations of the absolute intensities of bands in IR spectra were performed by the Hartree–Fock (ab initio) and density-functional methods for molecules containing different heteroatoms most cases, close coincidence between the curves calculated by these two methods is found, but there are also some unexpected disagreements in the results. 相似文献
320.
For the molecule of 9,10-anthraquinone, vibration frequencies and intensities have been calculated, and a theoretical spectral curve has been plotted, giving an adequate reflection of experimental manifestations over a broad spectral interval. This study made it possible to obtain a correct system of parameters for a model of the 9,10-anthraquinone molecule. Theoretical analysis has provided a basis for distinguishing vibration frequencies, active in the spectrum, that are characteristic with respect to frequency and intensity.K. A. Timiryazev Agricultural Academy. Scientific-Research Institute of Physical Problems. Translated from Zhurnal Strukturnoi Khimii, Vol. 34, No. 1, pp. 169–178, January–February, 1993. 相似文献