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1.
A mathematical model of simultaneous cobalt deposition and hydrogen evolution was developed and applied to the electroreduction process of 5 mM Co2+ ions investigated by cyclic voltammetry (CV) technique at different hydrogen ion concentrations (pH=2, 3, 4). The kinetic parameters of such a complex process were determined, and the validity of the model and its sensitivity to changes in individual parameters were verified. The relative value of the approximate standard deviation (ASD%) was used to determine the degree of fit of the model to the experimental data. The catalytic effect of cobalt on the hydrogen evolution process was comprehensively confirmed. 相似文献
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We present a new method for calculation of quasi-potential,which is a key concept in the large deviation theory.This method adopts the"ordered"idea in the ordered upwind algorithm and different from the finite difference upwind scheme,the first-order line integral is used as its update rule.With sufficient accuracy,the new simplified method can greatly speed up the computational time.Once the quasi-potential has been computed,the minimum action path(MAP)can also be obtained.Since the MAP is of concern in most stochastic situations,the effectiveness of this new method is checked by analyzing the accuracy of the MAP.Two cases of isotropic diffusion and anisotropic diffusion are considered.It is found that this new method can both effectively compute the MAPs for systems with isotropic diffusion and reduce the computational time.Meanwhile anisotropy will affect the accuracy of the computed MAP. 相似文献
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《Discrete Mathematics》2022,345(12):113083
Let G be a graph, the order of G, the connectivity of G and k a positive integer such that . Then G is said to be k-extendable if it has a matching of size k and every matching of size k extends to a perfect matching of G. A Hamiltonian path of a graph G is a spanning path of G. A bipartite graph G with vertex sets and is defined to be Hamiltonian-laceable if such that and for every pair of vertices and , there exists a Hamiltonian path in G with endpoints p and q, or and for every pair of vertices , there exists a Hamiltonian path in G with endpoints p and q. Let G be a bipartite graph with bipartition . Define to be a maximum integer such that and (1) for each non-empty subset S of X, if , then , and if , then ; and (2) for each non-empty subset S of Y, if , then , and if , then ; and (3) if there is no non-negative integer satisfying (1) and (2).Let G be a bipartite graph with bipartition such that and . In this paper, we show that if , then G is Hamiltonian-laceable; or if , then for every pair of vertices and , there is an -path P in G with . We show some of its corollaries in k-extendable, bipartite graphs and a conjecture in k-extendable graphs. 相似文献
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《Arabian Journal of Chemistry》2022,15(12):104330
The present study was carried out to design and synthesize a number of novel aromatic carboxamide derivatives of dehydroabietylamine. The preliminary antifungal assay indicated that most of title compounds displayed moderate to good antifungal activity toward the six fungal strains in vitro. Compounds 3i, 3q, 4b and 4d showed significant antifungal activity against Sclerotinia sclerotiorum, with EC50 values ranging from 0.067 ~ 0.393 mg/L. Compounds 3i, 4b and 4d also showed pronounced mycelial growth inhibition activities against B. cinerea and A. solani. Furthermore, in the in vivo assay, compound 4b exhibited brilliant protective activity against S. sclerotiorum-infected rape leaves. Meanwhile, the in vivo bioassay on tomato plants infected by B. cinerea showed that compound 3i and 4d displayed excellent protective activity at 200 mg/L, which were near to boscalid. Primary mechanistic study revealed that 4b could inhibit sclerotia formation as well as reduce the exopolysaccharide level. SEM and TEM analysis indicated that 4b possessed a strong ability to destroy the surface morphology of mycelia, cell structure and seriously interfere with the growth of the fungal pathogen. In addition, 4b exhibited good inhibitory activity (IC50 = 23.3 ± 1.6 μM) toward succinate dehydrogenase (SDH). Molecular modeling study confirmed the binding modes between compound 4b and SDH. The above antifungal results and fungicidal mechanism study revealed that this class of dehydroabietylamine derivatives could be potential SDH inhibitors and lead compounds for novel fungicides development. 相似文献
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在光电子学应用中,器件性能主要取决于半导体纳米材料中的光生载流子动力学过程. 但是,受反应速率、材料表面积、材料组成等多种因素影响,描述其中的动力学过程非常具有挑战性. 模拟光生载流子动力学过程可以通过绝热分子动力学方法实现,即求解包含非绝热耦合项的含时薛定谔方程. 在众多绝热分子动力学方法中,面跳跃方法出色地平衡了计算精度和计算成本,因而成为描述半导体纳米材料中不同非绝热过程间竞争的有力工具,已被用来模拟材料中的超快动力学过程和其他复杂效应,如Janus过渡金属二硫族化合物范德华异质结中的电荷分离. 本综述通过介绍该领域代表性的理论及实验工作,阐述了光生载流子对半导体纳米材料性能的重要影响,以及面跳跃方法在描述其动力学行为中的重要作用. 由于日趋复杂的材料体系对理论工作提出了巨大的挑战,本综述重点介绍了最近用于模拟这些复杂材料的一些开创性的新方法,包括高精度的电子结构方法和与之相结合的绝热分子动力学方法. 相似文献
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数学底层思维即用数学的眼光观察世界、用数学的思维分析世界以及用数学的语言表达世界,是人们面对自然和社会中纷繁多样的现象和问题时,所展现的自发的、不依赖监督的、融汇数学学科核心素养的思维方式.作为国家高中新课程标准中数学六大核心素养之一的数学建模,是培养学生数学底层思维的良好载体,对人才培养和社会发展均起到良好的促进作用.本文主要阐述了数学建模对高中生构建数学底层思维的作用,并结合教学实例给出教学实施建议. 相似文献
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