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191.
本文给出了超球上加权Bergman空间上Hankel算子属于Schattenp-类(2≤p<+∞)的一个充要条件,推广了文[10]中的主要结果。 相似文献
192.
193.
自旋交叉配合现象与分子电子器件 总被引:2,自引:0,他引:2
自旋交叉配合物在热、压力或光诱导自旋交叉现象的同时会伴随着其它一些协同效应,比如配合物颜色的改革、存在着大的热滞后效应等,这些协同效应是单个分子或分子集合体作为热开关、光开关和信息存储元件材料的基础。因此,自旋交叉配合物是开发新型的热开关、光开关和信息存储元件材料的理想分子体系。本文概述了自旋交叉现象的研究历史、现状和未来的发展趋势。讨论了影响配合物自旋交叉性质的各种内在的和外部的因素,总结了目前用于研究自旋交叉现象的各种现代测试技术。最后,展望了自旋交叉配合物在分子电子器件方面的应用前景。 相似文献
194.
We consider an Ising model with Kac potential dK(¦x¦) which may have arbitrary sign, and show, following Gates and Penrose, that the free energy in the classical limit0+ can be obtained from a variational principle. When the Fourier transform of the potential has its maximum atp=0 one recovers the usual mean-field theory of magnetism. When the maximum occurs forp
00, however, one obtains an oscillatory or helicoidal phase in which the magnetization near the critical point oscillates with period 2/¦p
0¦. An example with a potential possessing parameter-dependent oscillations is shown to exhibit crossover phenomena and a multicritical Lifshitz point in the classical limit. 相似文献
195.
D. Andrae U. Häußermann M. Dolg H. Stoll H. Preuß 《Theoretical chemistry accounts》1990,77(2):123-141
Summary Nonrelativistic and quasirelativisticab initio pseudopotentials substituting the M(Z–28)+-core orbitals of the second row transition elements and the M(Z–60)+-core orbitals of the third row transition elements, respectively, and optimized (8s7p6d)/[6s5p3d]-GTO valence basis sets for use in molecular calculations have been generated. Additionally, corresponding spin-orbit operators have also been derived. Atomic excitation and ionization energies from numerical HF as well as from SCF pseudopotential calculations using the derived basis sets differ in most cases by less than 0.1 eV from corresponding numerical all-electron results. Spin-orbit splittings for lowlying states are in reasonable agreement with corresponding all-electron Dirac-Fock (DF) results. 相似文献
196.
The exchange part of the usual Hartree-Fock potential in the unrestricted Hartree-Fock (UHF) theory is suitablyaveraged to construct an, average one-electron model Hamiltonian which generates a set of spin-restricted one-electron orbitals in
a self-consistent manner. These orbitals are then used to calculate the electronic energy of the open-shell system by using
the proper functional form for the energy which handles the exchange terms correctly. The eigenvalues ofF
av can be used for calculating either the spin-polarised or spin-averaged ionisation potentials of different orbitals at theKoopmans’ theorem level of approximation. Comparison ofE
ac with the UHF-energy shows thatE
UHF<E
ac in each case revealing some kind of an upper bound nature ofE
ac. An approximate variational argument is given. Relationship of our model with the hyper-Hartree-Fock theory of slater is
explored and the general problem of eliminating ‘self-interaction’ terms in average Fock-operator based theories is discussed. 相似文献
197.
B. Hlavőček J. Šestők L. Koudelka P. Mošner J. J. Mareš 《Journal of Thermal Analysis and Calorimetry》2005,80(2):271-283
Summary The forms of vibrations and displacements of particles in amorphous structures have been investigated. The particles, moving on highly non-linear amplitude, are responsible for the creation of disordered structures of amorphous bodies. The non-linear oscillators, even if 'few' in concentration, are characterized by unpredictable trajectories in phase space. The non-linear oscillators are fully developed in the liquid state above the crossover temperature Tcr and between Tcr and Tg their number decreases. Under Tg they completely disappear. The interconnection between the linear oscillators in blocks plays the most important role in the characteristic time spectra in liquid state. Using the additive properties of elements polarizibilities, the number of acoustical units in individual blocks at Tcr is estimated to be about 600 units. The diameter of blocks at Tcr was estimated to be about 1.8 nm. Even if the non-linear high amplitude motions disappear at solidification, the remnants of structural irregularity remain and the disordered structure of glass is formed. 相似文献
198.
A. V. Kulikov A. S. Komissarova A. F. Shestakov L. S. Fokeeva 《Russian Chemical Bulletin》2007,56(10):2026-2033
Solutions of the basic form of polyaniline in m-cresol were studied by ESR and optical spectroscopy in the visible region. m-Cresol can slowly (during one month) protonate polyaniline. For the first time characteristic features of spin crossover
were found: sharp changes in the magnetic susceptibility and the ESR line width of polyaniline at ∼200 and 250 K, a smooth
decrease in the susceptibility and absorption with the temperature increase from 293 to 423 K, and the temperature hysteresis.
The temperature-induced structural rearrangements of polyaniline are caused, most likely, by singlet-triplet transitions in
relatively short sections of the polymer chain. The model of short sections permits to explain the origin of the temperature-independent
part of susceptibility. Quantum-chemical calculations for the aniline dimers and tetramers describe correctly the singlet-triplet
splitting value, thermochromism, and HFS constants in the spectrum of polyaniline.
Published in Russian in Izvestiya Akademii Nauk. Seriya Khimicheskaya, No. 10, pp. 1959–1966, October, 2007. 相似文献
199.
Summary. A formalism has been developed that describes spin crossover equilibrium in the solid state by taking into account the effects
of n nearest neighbours of a given molecule on its partition function. In this way binary and many-body interactions of the order
n + 1 are included into the theoretical model and represented by non-ideality parameters connected with the splitting of free
energy levels. Binary interactions are characterised by the main splittings whereas higher order interactions manifest themselves
in asymmetries of splittings within multiplets. The contribution of molecular interactions can also be written in terms of
formal excess free energies of the second, third, fourth and higher orders. Simple relationships between excess free energies
and parameters of multiplets have been found for binary, ternary and quaternary interactions. This formalism is reduced to
that of the model of binary interactions when effects of surroundings are additive leading to equidistant free energy multiplets.
Higher order interactions may cause an abrupt spin crossover but in a limited range of compositions around the transition
point. The regression of experimental transition curves of one-step spin crossover may yield estimates of excess energies
up to the fifth order. 相似文献
200.
Yi-Zhi HUANG 《数学年刊B辑(英文版)》2022,43(6):1101-1124
Convergence and analytic extension are of fundamental importance in the mathematical construction and study of conformal field theory. The author reviews some main convergence results, conjectures and problems in the construction and study of conformal field theories using the representation theory of vertex operator algebras. He also reviews the related analytic extension results, conjectures and problems. He discusses the convergence and analytic extensions of products of intertwining operators (chiral conformal fields) and of q-traces and pseudo-q-traces of products of intertwining operators. He also discusses the convergence results related to the sewing operation and the determinant line bundle and a higher-genus convergence result. He then explains conjectures and problems on the convergence and analytic extensions in orbifold conformal field theory and in the cohomology theory of vertex operator algebras. 相似文献