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1.
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
2.
《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
3.
基于水声超材料吸声机理和多层平行介质平面波理论,建立局域共振型水声超材料结构,通过COMSOL进行建模计算,研究该结构的吸声性能机理,此外为了验证钢背衬的隔声性能,在该水声超材料结构基础上添加一层0.005m厚的钢背衬进行仿真对比。研究结果表明,在频段为200Hz-4000Hz时,水声超材料声学性能较好,吸声性能整体较优,且添加钢背衬的水声超材料隔声性能较优,甚至在某频率点达到15dB的隔声差值;此外通过位移场图进一步揭示水声超材料的吸声机理,发现水声超材料结构的位移场和钢背衬都对吸声性能会产生影响,钢背衬通过影响共振吸收来影响吸声性能,而位移场则通过位移幅度大小影响吸声性能。 相似文献
4.
在隔声板结构中,分布式内嵌大量小型消声单元,在入射声波被消声单元有效衰减的同时,气流可均匀通过整个板结构,形成一种分布式消声板结构。利用平面波理论和修正传递矩阵法,建立消声板简化模型,并预测模型传递损失。加工消声板样件,实验室内测试并验证其声学及通风性能。对比隔声测试结果与预测结果,验证修正传递矩阵法针对该结构的准确性,同时验证消声板结构的实际效果。结果显示,该分布式消声板结构具有良好的声学效果,修正传递矩阵法可应用于该结构的声学性能预测以及结构设计。 相似文献
5.
Due to the water-insoluble nature of Hg0, its oxidization to Hg2+, which is water-soluble, is a viable approach for its effective removal at coal-fired plants using existing flue gas desulfurization (FGD) unit. In this study, the adsorption and oxidation of elemental mercury on an Mn-doped g-C3N4 material were investigated. The spin-polarized density functional theory method was adapted to optimize the geometry structures and then to determine the corresponding electronic structures, while the CI-NEB method was adopted to search for the stable intermediates during the reaction(s). The analysis of energy and project density of states shows that the Mn-g-C3N4 exhibits an excellent affinity to Hg atoms. It is found that it is feasible for Hg atoms to oxidize on the Mn-g-C3N4 surface via two possible E-R paths, but with relatively high energy barriers. This research provides insights into a viable way for mercury removal using O2 as the oxidizing agent. 相似文献
6.
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
7.
8.
Wacker oxidation is an industry-adopted process to transform olefins into value-added epoxides and carbonyls. However, traditional Wacker oxidation involves the use of homogeneous palladium and copper catalysts for the olefin addition and reductive elimination. Here, we demonstrated an ultrahigh loading Cu single atom catalyst(14% Cu, mass fraction) for the palladium-free Wacker oxidation of 4-vinylanisole into the corresponding ketone with N-methylhydroxylamine hydrochloride as an additive under mild conditions. Mechanistic studies by 18O and deuterium isotope labelling revealed a hydrogen shift mechanism in this palladium-free process using N-methylhydroxylamine hydrochloride as the oxygen source. The reaction scope can be further extended to Kucherov oxidation. Our study paves the way to replace noble metal catalysts in the traditional homogeneous processes with single atom catalysts. 相似文献
9.
Lithium (Li)-based batteries are the dominant energy source for consumer electronics, grid storage, and electrified transportation. However, the development of batteries based on graphite anodes is hindered by their limited energy density. With its ultrahigh theoretical capacity (3860 mAh∙g−1), low redox potential (−3.04 V), and satisfactorily low density (0.54 g∙cm−3), Li metal is the most promising anode for next-generation high-energy-density batteries. Unfortunately, the limited cycling life and safety issues raised by dendrite growth, unstable solid electrolyte interphase, and "dead Li" have inhibited their practical use. An effective strategy is to develop a suitable lithiophilic matrix for regulating initial Li nucleation behavior and controlling subsequent Li growth. Herein, single-atom cobalt coordinated to oxygen sites on graphene (Co-O-G SA) is demonstrated as a Li plating substrate to efficiently regulate Li metal nucleation and growth. Owing to its dense and more uniform lithiophilic sites than single-atom cobalt coordinated to nitrogen sites on graphene (Co-N-G SA), high electronic conductivity, and high specific surface area (519 m2∙g−1), Co-O-G SA could significantly reduce the local current density and promote the reversibility of Li plating and stripping. As a result, the Co-O-G SA based Li anodes exhibited a high Coulombic efficiency of 99.9% at a current density of 1 mA∙cm−2 with a capacity of 1 mAh∙cm−2, and excellent rate capability (high current density of 8 mA∙cm−2). Even at a high plating capacity of 6 mAh∙cm−2, the Co-O-G SA electrode could stably cycle for an ultralong lifespan of 1300 h. In the symmetric battery, the Co-O-G SA based Li anode (Co-O-G SA/Li) possessed a stable voltage profile of 18 mV for 780 h at 1 mA∙cm−2, and even at a high current density of 3 mA∙cm−2, its overpotential maintained a small hysteresis of approximately 24 mV for > 550 h. Density functional theory calculations showed that the surface of Co-O-G SA had a stronger interaction with Li atoms with a larger binding energy, −3.1 eV, than that of Co-N-G SA (−2.5 eV), leading to a uniform distribution of metallic Li on the Co-O-G SA surface. More importantly, when matched with a sulfur cathode, the resulting Co-O-G SA/lithium sulfur full batteries exhibited a high capacity of 1002 mAh∙g−1, improved kinetics with a small polarization of 191 mV, and an ultralow capacity decay rate of 0.036% per cycle for 1000 cycles at 0.5C (1C = 1675 mA∙g−1) with a steady Coulombic efficiency of nearly 100%. Therefore, this work provides novel insights into the coordination environment of single atoms for the chemistry of Li metal anodes for high-energy-density batteries. 相似文献
10.
为深入研究空化可压缩流动中空泡/空泡团溃灭过程中激波产生、传播及其与空穴相互作用规律,本文采用数值模拟方法对空化可压缩流动空穴溃灭激波特性展开了研究.数值计算基于OpenFOAM开源程序,综合考虑蒸汽相和液相的压缩性,通过在原无相变两相可压缩求解器的控制方程中耦合模拟空化汽液相间质量交换的源项,实现了对空化流动的非定常可压缩计算.利用上述考虑汽/液相可压缩性的空化流动求解器,对周期性云状空化流动进行了数值模拟,并重点研究了空穴溃灭激波特性.结果表明:上述数值计算方法可以准确捕捉到空穴非定常演化过程及大尺度脱落空泡云团溃灭激波现象,大尺度脱落空泡云团溃灭过程分为3个阶段:(1) U型空泡团形成; (2) U型空泡团头部溃灭; (3) U型空泡团腿部溃灭.在U 型空泡团腿部溃灭瞬间,观察到激波产生,并向上游和下游传播,向上游传播的激波与空穴相互作用,导致水翼吸力面新生的附着型片状空穴回缩,直至完全溃灭.并且空穴溃灭激波存在回弹现象, 抑制了下一周期的空化发展. 相似文献