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31.
A single isomer of a monofunctionalised C70 fullerene is isolated and characterised using variable temperature NMR spectroscopy. Pendant methylene bromide groups allow for further cycloaddition reactions and a C60-C70 asymmetric fullerene dimer is thus prepared. 相似文献
32.
F. Sibel Salman Jayant R. Kalagnanam Sesh Murthy Andrew Davenport 《Journal of Heuristics》2002,8(2):215-239
For hard optimization problems, it is difficult to design heuristic algorithms which exhibit uniformly superior performance for all problem instances. As a result it becomes necessary to tailor the algorithms based on the problem instance. In this paper, we introduce the use of a cooperative problem solving team of heuristics that evolves algorithms for a given problem instance. The efficacy of this method is examined by solving six difficult instances of a bicriteria sparse multiple knapsack problem. Results indicate that such tailored algorithms uniformly improve solutions as compared to using predesigned heuristic algorithms. 相似文献
33.
A current interpretation of XPS spectra of Ni metal assumes that the main 6 eV satellite is due to a two hole c3d94s2 (c is a core hole) final state effect. We report REELS observation in AES at low voltages of losses (plasmons and inter-band transitions) corresponding to the satellite structures in Ni metal 2p spectra. The satellite near 6 eV is attributed to a predominant surface plasmon loss. A current interpretation of Ni 2p spectra of oxides and other compounds is based on charge transfer assignments of the main peak at 854.6 eV and the broad satellite centred at around 861 eV to the cd9L and the unscreened cd8 final-state configurations, respectively (L is a ligand hole). Multiplet splittings have been shown to be necessary for assignment of Fe 2p and Cr 2p spectral profiles and chemical states. The assignments of Ni 2p states are re-examined with intra-atomic multiplet envelopes applied to Ni(OH)2, NiOOH and NiO spectra. It is shown that the free ion multiplet envelopes for Ni2+ and Ni3+ simulate the main line and satellite structures for Ni(OH)2 and NiOOH. Fitting the NiO Ni 2p spectral profile is not as straightforward as the hydroxide and oxyhydroxide. It may involve contributions from inter-atomic, non-local electronic coupling and screening effects with multiplet structures significantly different from the free ions as found for MnO. A scheme for fitting these spectra using multiplet envelopes is proposed. 相似文献
34.
Differential algebraic equations with after-effect 总被引:4,自引:0,他引:4
C. T. H. Baker C. A. H. Paul H. Tian 《Journal of Computational and Applied Mathematics》2002,140(1-2):63-80
In this paper, we are concerned with the solution of delay differential algebraic equations. These are differential algebraic equations with after-effect, or constrained delay differential equations. The general semi-explicit form of the problem consists of a set of delay differential equations combined with a set of constraints that may involve retarded arguments. Even simply stated problems of this type can give rise to difficult analytical and numerical problems. The more tractable examples can be shown to be equivalent to systems of delay or neutral delay differential equations. Our purpose is to highlight some of the complexities and obstacles that can arise when solving these problems, and to indicate problems that require further research. 相似文献
35.
36.
A new method for one-electron propagator calculations of molecular inization potentials is proposed, using a large matrix technique The results of some trial calculations on molecular nitrogen are given. 相似文献
37.
We give a small functorial algebraic model for the 2-stage Postnikov section of the K-theory spectrum of a Waldhausen category and use our presentation to describe the multiplicative structure with respect to biexact functors. 相似文献
38.
The authors introduce a new concept of measure-valued solution for the 3-D incompressible Euler equations in order to incorporate the complex phenomena present in limits of approximate solutions of these equations. One application of the concepts developed here is the following important result: a sequence of Leray-Hopf weak solutions of the Navier-Stokes equations converges in the high Reynolds number limit to a measure-valued solution of 3-D Euler defined for all positive times. The authors present several explicit examples of solution sequences for 3-D incompressible Euler with uniformly bounded local kinetic energy which exhibit complex phenomena involving both persistence of oscillations and development of concentrations. An extensions of the concept of Young measure is developed to incorporate these complex phenomena in the measure-valued solutions constructed here.Partially supported by N.S.F. GrantPartially supported by N.S.F. Grant 84-0223 and 86-11110 相似文献
39.
Summary There has been a rapid growth of interest in techniques for site-directed drug design, fuelled by the increasing availability of structural models of proteins of therapeutic importance, and by studies reported in the literature showing that potent chemical leads can be obtained by these techniques. Structure generation programs offer the prospect of discovering highly original lead structures from novel chemical families. Due to the fact that this technique is more-or-less still in its infancy, there are no case studies available that demonstrate the use of structure generation programs for site-directed drug design. Such programs were first proposed in 1986, and became commercially available in early 1992. They have shown their ability to reproduce, or suggest reasonable alternatives for, ligands in well-defined binding sites. This brief review will discuss the recent advances that have been made in the field of site-directed structure generation. 相似文献
40.