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961.
We develop and test an approximate approach for canonical simulations of weakly bound atomic or molecular systems for which some degrees of freedom can be treated separately by quantum mechanics. The system chosen for testing is Kr10–H, for which the adiabatic approximation applied to separate the hydrogen degrees of freedom works reasonably well. The hydrogen atom is bound to the Kr clusters at cold temperatures and we calculate several bound states for clusters in the n=1–9 range, in the global minimum configuration. The structural character of the mixed quantum classical simulation is substantially different than the classical simulation for Kr10–H as a result of zero point energy effects. When quantum effects are included, the low temperature dynamics of Kr10–H are dominated by a significant well to well hopping about an incomplete icosahedral krypton core. 相似文献
962.
《Surface and interface analysis : SIA》2003,35(10):818-823
Silver 3d x‐ray photoelectron spectroscopy (XPS) spectra were simulated with the Monte‐Carlo method using an effective energy‐loss function that was derived from a reflected electron energy‐loss spectroscopy (REELS) analysis based on an extended Landau approach. After confirming that Monte‐Carlo simulation based on the use of the effective energy‐loss function can successfully describe the experimental REELS spectrum and Ag 3d XPS spectrum, we applied Monte‐Carlo simulation to predict the angular distribution of Ag 3d x‐ray photoelectrons for different x‐ray incidence angles and different photoelectron take‐off angles. The experimental photoelectron emission microscope that we are constructing was confirmed as being close to the optimum configuration, in which the x‐ray incident angle as measured from the surface normal direction is 74° and the photoelectron take‐off angle is set normal to the surface. The depth distribution functions of the Ag 3d X‐ray photoelectrons for different energy windows suggest that the photoelectron emission microscope will exhibit greater surface sensitivity for narrower photoelectron energy windows. Copyright © 2003 John Wiley & Sons, Ltd. 相似文献
963.
The correlation between shape and size of linear chains on the simple cubic lattice is investigated using a dynamicMonte Carlo technique. A positive correlation between the asphericity parameter A and the square of the end-to-end distanceR~2, as well as that between A and the square of the radius of gyration S~2, is found for both RW and SAW chains, indicatingthat a chain conformation of small size is usually more spherical than one of large size. The result can explain why the shapeof the SAW chain deviate much more from a sphere than that of the RW chain, and can also explain the similar dependenceof size and shape on chain stiffness and on the distance of the first bead of a chain from an infinitely large flat surface. 相似文献
964.
Algorithm and application of Monte Carlo simulation for multi-dispersive copolymerization system 总被引:1,自引:0,他引:1
A Monte Carlo algorithm has been established for multi-dispersive copolymerization system, based on the experimental data of copolymer molecular weight and dispersion via GPC measurement. The program simulates the insertion of every monomer unit and records the structure and microscopical sequence of every chain in various lengths. It has been applied successfully for the ring-opening copolymerization of 2,2-dimethyltrimethylene carbonate (DTC) with δ-caprolactone (δ-CL). The simulation coincides with the experimental results and provides microscopical data of triad fractions, lengths of homopolymer segments, etc., which are difficult to obtain by experiments. The algorithm presents also a uniform frame for copolymerization studies under other complicated mechanisms. 相似文献
965.
Hong Xin HUANG* Zhen Hua ZHAO Department of Chemistry Hunan Normal University Changsha 《中国化学快报》2002,13(1):55-58
The fixed-node quantum Monte Carlo (FNQMC)1,2 method has made it possible to calculate the electronic structure of relatively large molecular systems. These large systems range from positron complexes [NH2, Ps] with ~10 electrons to C20 isomers with 120 electrons, silicon crystal structures of 250 atoms and 1000 valence electrons. In the practical calculation for FNQMC method, in general, a minimal basis set of Slater-type atomic orbital (STO) and Jastrow functions are taken to cons… 相似文献
966.
Frank H. Stillinger 《Journal of statistical physics》1976,15(5):407-421
Classical lattice gases consisting of structureless particles (with spin) have been quantized by introducing a kinetic energy operator that produces nearest-neighbor hops. Systematic quantum corrections for the partition function and the particle distribution functions appear naturally as power series inX =
2/2ml
2 (
–1 =k
B
T,m is the mass,l is a distance related to lattice spacing). These corrections require knowledge of certain particle displacement probabilities in the corresponding classical lattice gases. Leading-order corrections have been derived in forms that should facilitate their use in computer simulation studies of lattice gases by the standard Monte Carlo method. 相似文献
967.
M. Q. Zhang 《Journal of statistical physics》1989,56(5-6):939-950
A new Monte Carlo algorithm for 3D Kawasaki spin-exchange simulations and its implementation on a CDC CYBER 205 is presented. This approach is applicable to lattices with sizes between 4×4×4 and 256×L2×L3 ((L2+2)(L3+4)/465535) and periodic boundary conditions. It is adjustable to various kinetic models in which the total magnetization is conserved. Maximum speed on 10 million steps per second can be reached for 3-D Ising model with Metropolis rate. 相似文献
968.
969.
For a lattice gas with extended hard core interaction on a square lattice the static correlation functions of higher order, which determine the average jump rate in the diffusion process, are calculated both by the Monte Carlo method and by analytic approximations. It is found that the superposition approximation is very inaccurate for the correlation functions of third and fourth order, but gives better results for the average jump rate. Up to concentrations ofc = 0.3 better consistency with the Monte Carlo data for both quantities is obtained by treating the site occupation numbers as Gaussian random variables and accordingly expressing the correlation functions of higher order by products of averages of two particle correlations. For concentrationsc > 0.3, however, a Bethe-Peierls cluster approximation is superior to the superposition approximation.The results of this paper were presented at the I.L.L, workshop Beyond Radial Distribution, Grenoble, July 15–16, 1985. 相似文献
970.
Masuo Suzuki 《Journal of statistical physics》1986,42(5-6):1047-1070
Thermo field dynamics of quantum spin systems is formulated, which gives a new variational principle at finite temperatures. The KMS relation is reformulated as identities among thermal vacuum states. Path integral formulations of the thermal vacuum state are given, which yield a new thermo field Monte Carlo method. Thermo field dynamics of finite-spin systems are studied in detail as simple examples of the present method. Pertubational expansion methods of the thermal state and time-dependent state are also given. 相似文献