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61.
R. A. Manzhos Yu. M. Maksimov B. I. Podlovchenko 《Russian Journal of Electrochemistry》2005,41(8):832-837
Transients of the open-circuit potential, which are observed during the interaction of formic acid with preliminarily adsorbed oxygen (Oads) on a Pt/Pt electrode in 0.5 M H2SO4, are measured. It is established, by means of the method of cathodic potentiodynamic pulses, that the slowest interaction of formic acid with Oads occurs in the region of large coverages of the electrode surface by oxygen (θO ∼1–0.8). A presumption is put forward that the process rate in this region is defined by a direct reaction of Oads with molecules of formic acid from the bulk solution. It is shown that the interaction of formic acid with Oads in the region of intermediate coverages (θO ∼ 0.8–0.2) proceeds via a mechanism of “conjugated reactions.” Transients of the open-circuit potential for formic acid are compared to transients for carbon monoxide obtained in analogous conditions. The substantially shorter overall time of potential decay in the case of CO (at the same concentrations) is caused by a faster reaction of CO with adsorbed oxygen in the region of large θO. The difference is explained by assuming that the HCOOH adsorption as opposed to CO bears a dissociative character.__________Translated from Elektrokhimiya, Vol. 41, No. 8, 2005, pp. 936–942.Original Russian Text Copyright © 2005 by Manzhos, Maksimov, Podlovchenko. 相似文献
62.
A stochastic method of optimization, which combines simulated annealing with simplex, is implemented to fit the parameters of a simple model potential. The main characteristic of the method is that it explores the whole space of the parameters of the model potential, and therefore it is very efficient in locating the global minimum of the cost function, in addition to being independent of the initial guess of the parameters. The method is employed to fit the complex intermolecular potential energy surface of the dimer of water, using as a reference the spectroscopic quality anisotropic site-site potential of Feller et al. The simple model potential chosen for its reparameterization is the MCY model potential of Clementi et al. The quality of the fit is assessed by comparing the geometry of the minimum, the harmonic frequencies, and the second virial coefficients of the parameterized potential with the reference one. Finally, to prove more rigorously the robustness of this method, it is compared with standard nonstochastic methods of optimization. 相似文献
63.
Paul Caylor McKinney 《Journal of mathematical chemistry》2002,32(4):381-404
The solution of a generalized non-relativistic Schrödinger equation with radial potential energy V(r)=V
0(r/a
0)2–2 is presented. After reviewing the general properties of the radial ordinary differential equation, power series solutions are developed. The Green's function is constructed, its trace and the trace of its first iteration are calculated, and the ability of the traces to provide upper and lower bounds for the ground eigenvalue is examined. In addition, WKB-like solutions for the eigenvalues and eigenfunctions are derived. The approximation method yields valid eigenvalues for large quantum numbers (Rydberg states). 相似文献
64.
Mariusz Klobukowski 《Theoretical chemistry accounts》1992,83(3-4):239-248
Summary The effective core potential and model potential methods were used in post-SCF calculations on HC1, HBr, Cl2, and Br2 in order to gain insight into the effect of insufficient representation of inner nodes in the valence orbitals of the approximate methods. The results show that while the correlation energy may be slightly overestimated (by 1–7%), both the electric moment functions and the quantities depending on energy differences are consistently similar for the methods studied and close to the results from all-electron calculations.Dedicated to Prof. Klaus Ruedenberg 相似文献
65.
66.
The electron density distribution in potassiumbis-(carbonato)cuprate(II) has been analyzed using x-ray diffraction data from an earlier structure determination. While the
copper-ligand geometry is close to square planar the deformation density near the metal is strongly asymmetric. There are
local maxima near the copper atom along the line of the Cu-K vectors. These resemble features found in corresponding regions
in normal length metal-metal bonds. The observation is consistent with the long range nature of the Coulomb potential associated
with the potassium ion. 相似文献
67.
The intermolecular potential function of Smith–Thakkar type for C60 has been proposed, and its expression is as followsThe unit of u(r) is J/mol, r is the distance between two C60 molecules center and the unit is nm. Some properties of C60 in the gas and crystal have been studied using the interaction potential of Smith–Thakkar type, such as stability of C60 crystals, virial coefficient and lattice dynamics. 相似文献
68.
O. V. Prokuda V. R. Belosludov I. K. Igumenov P. A. Stabnikov 《Journal of Structural Chemistry》2006,47(6):1032-1041
Experimental data have been analyzed and interpreted for four volatile acetylacetonates of trivalent metals Al, Cr, Fe, and Ir. The crystal lattice energies were calculated by the atom-atom potential method. The lattice energies obtained by using the Buckingham potential are in better agreement with the sublimation heats of these metal complexes than those calculated from the Lennard-Jones potential. The experimental dependences of vapor pressure for the complexes are in satisfactory agreement with the values obtained from the calculated lattice energies and entropies of crystal-gas transitions. 相似文献
69.
Vanadium Doped Sol-Gel TiO2 Coatings 总被引:1,自引:0,他引:1
Maria Crisan Maria Zaharescu D. Crisan Rodica Ion Mihaela Manolache 《Journal of Sol-Gel Science and Technology》1998,13(1-3):775-778
A study of the experimental conditions required to obtain vanadium doped sol-gel TiO2 coatings is presented. Tetraethyl orthotitanate was employed as the TiO2 source and VCl3, VOSO4 · H2O and VOSO4 dissolved H2SO4 where employed as vanadium sources.Dip coating has been used to produce coatings on silicon wafers, spectral carbon electrodes and titanium electrodes. Both supported and unsupported films have been studied by UV-Vis spectra, IR spectroscopy and X-ray diffraction (XRD). The measurements have been made on samples as prepared and treated thermally at temperatures between 100°C and 300°C. The thermal treatment temperatures have been established from DTA/TGA measurements.The vanadium doped sol-gel TiO2 coatings have been tested as sensors for redox potential measurements in electrochemical processes. The influence of both the thickness of films and the nature of substrate has been investigated. 相似文献
70.
The crystal habit of fcc metal particles formed on an amorphous carbon film electrode in solution at different electrode
potentials is discussed. The fcc metal particles have different crystallographic habits depending on applied electrode potential;
that is, icosahedral and/or decahedral particles are formed at lower potentials, and fcc single-crystalline or polycrystalline
particles at higher potentials. It was found that decahedra and icosahedra of Cu-Au alloy particles are formed in the potential
region of underpotential deposition (UPD) of Cu at which only fcc Au single-crystalline particles and Au polycrystalline particles
appear. This is attributed to the charge transfer from the UPD Cu ions to the Au overlayer of Cu-Au alloy particles. The formation
of decahedral and icosahedral Cu-Au alloy particles depends on the composition of the Cu-Au alloy. On the basis of these results
it was deduced that the contraction of the surface lattice of the growing particles is responsible for the formation of icosahedral
and decahedral particles.
Received: 25 February 1997 / Accepted: 21 April 1997 相似文献