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131.
A. Y. Lee 《Journal of Optimization Theory and Applications》1987,52(1):151-162
Bounded terminal conditions of nonlinear optimization problems are converted to equality terminal conditions via the Valentine's device. In so doing, additional unknown parameters are introduced into the problem. The transformed problems can still be easily solved using the sequential gradient-restoration algorithm (SGRA) via a simple augmentation of the unknown parameter vector . Three example problems with bounded terminal conditions are solved to verify this technique.This research was supported in part by the National Aeronautics and Space Administration under NASA Grant No. NCC 2-106. 相似文献
132.
A bound is given for the average length of a lexicographic path, a definition that is motivated by degeneracies encountered when using the randomized simplex method. 相似文献
133.
Josef Janča 《Mikrochimica acta》1994,112(5-6):197-215
The primary field forces can generate spatially oriented gradient of the effective property of a continuum or pseudo-continuum fluid (carrier liquid). When this gradient is coupled with the action of a secondary field of identical or different nature the isoperichoric focused zones of the dispersed species can appear. Consequently, they can be separated according to differences responding to the property gradient of the carrier liquid. This concept can be applied under static (non-flow) conditions in thin layer focusing as well as under dynamic conditions with the elution due to the carrier liquid flow in focusing field-flow fractionation. The gradient established by the action of the primary field and the concentration distribution of the isoperichoric focused zone formed by the coupled effect of the gradient and of the primary or secondary field are described theoretically. The rigorous relationship describing the shape of the focused zone is compared with the approximate solutions. The performances of the proposed principle were evaluated by model calculations. Potential experimental configurations considering the implementation of the static and dynamic conditions are discussed. The generalized isoperichoric focusing theory can be applied to describe the particular processes operating in analytical and preparative focusing separations of the particles of various, but especially of biological origin. 相似文献
134.
A global optimization strategy, based upon application of a genetic algorithm (GA), is demonstrated as an approach for determining the structures of molecules possessing significant conformational flexibility directly from gas-phase electron diffraction data. In contrast to the common approach to molecular structure determination, based on trial-and-error assessment of structures available from quantum chemical calculations, the GA approach described here does not require expensive quantum mechanical calculations or manual searching of the potential energy surface of the sample molecule, relying instead upon simple comparison between the experimental and calculated diffraction pattern derived from a proposed trial molecular structure. Structures as complex as all-trans retinal and p-coumaric acid, both important chromophores in photosensing processes, may be determined by this approach. In the examples presented here, we find that the GA approach can determine the correct conformation of a flexible molecule described by 11 independent torsion angles. We also demonstrate applications to samples comprising a mixture of two distinct molecular conformations. With these results we conclude that applications of this approach are very promising in elucidating the structures of large molecules directly from electron diffraction data. 相似文献
135.
136.
137.
Genetic algorithms have properties which make them attractive in de novo drug design. Like other de novo design programs, genetic algorithms require a method to reduce the enormous search space of possible compounds. Most often this is done using information from known ligands. We have developed the ADAPT program, a genetic algorithm which uses molecular interactions evaluated with docking calculations as a fitness function to reduce the search space. ADAPT does not require information about known ligands. The program takes an initial set of compounds and iteratively builds new compounds based on the fitness scores of the previous set of compounds. We describe the particulars of the ADAPT algorithm and its application to three well-studied target systems. We also show that the strategies of enhanced local sampling and re-introducing diversity to the compound population during the design cycle provide better results than conventional genetic algorithm protocols. 相似文献
138.
Stern HA 《Journal of computational chemistry》2004,25(5):749-761
We review principles of non-Hamiltonian statistical mechanics and present a new set of equations and integration algorithm for isothermal-isobaric dynamics. The chief advantage of the present scheme is that it is somewhat simpler than previous methods. We perform numerical simulations to test the accuracy of the algorithm and compare its stability to that of a "gold standard," a symplectic integrator for Hamiltonian dynamics of the same system. The stability of the isothermal-isobaric algorithm is comparable to the stability of the symplectic integrator. 相似文献
139.
建立了气相色谱过程的动态数学模型,给出了模型的实用算法,并据此对各种操作条件下的色谱流出曲线进行了动态模拟计算。模拟计算结果表明该模型是有效的,能够用于各种程序控制的色谱过程,可得到色谱分离的优化条件。 相似文献
140.
D. J. Burlett 《Journal of Thermal Analysis and Calorimetry》2004,75(2):531-544
The transfer of heat through an elastomeric matrix is important for both the processing of the material and its subsequent
lifetime. Thermal conductivity can be used to evaluate the influence of different polymers and fillers on heat transfer. Additionally,
the dispersion of the filler has an effect on heat transfer and thermal conductivity measurements can be used to provide semi-quantitative
estimations of filler dispersion. The degradation of sulfur-crosslinked elastomer systems has been studied for many years.
The degradation of the crosslinks (changes in sulfur rank) and degradation of the polymer backbone by thermal and/or oxidative
processes have been studied extensively using many techniques including thermal analysis (references). However, the degradation
of the crosslinked-polymer 'network' is less well understood. The relationship of the crosslink network to this degradation
process is a key to both the long term and higher temperature performance of the sulfur-crosslinked elastomer. The changes
in physical properties observed upon exposure of sulfur-crosslinked elastomers can be monitored using dynamic mechanical analysis.
Subsequently, other thermal techniques can be used to monitor the chemistry that is occurring during these degradations. Thermal
desorption/mass spectroscopy and dynamic scanning calorimetry are used to complete the picture of the degradation processes
taking place. Examples of these techniques will be provided to illustrate the utility of the analytical approach, the chemistry
involved in these degradation processes and the effect of changes in the polymer, cure package and other ingredients.
This revised version was published online in August 2006 with corrections to the Cover Date. 相似文献