全文获取类型
收费全文 | 4321篇 |
免费 | 592篇 |
国内免费 | 486篇 |
专业分类
化学 | 1647篇 |
晶体学 | 15篇 |
力学 | 374篇 |
综合类 | 53篇 |
数学 | 687篇 |
物理学 | 2623篇 |
出版年
2023年 | 41篇 |
2022年 | 59篇 |
2021年 | 81篇 |
2020年 | 99篇 |
2019年 | 114篇 |
2018年 | 107篇 |
2017年 | 165篇 |
2016年 | 177篇 |
2015年 | 179篇 |
2014年 | 252篇 |
2013年 | 337篇 |
2012年 | 252篇 |
2011年 | 278篇 |
2010年 | 190篇 |
2009年 | 263篇 |
2008年 | 262篇 |
2007年 | 288篇 |
2006年 | 219篇 |
2005年 | 216篇 |
2004年 | 232篇 |
2003年 | 197篇 |
2002年 | 164篇 |
2001年 | 132篇 |
2000年 | 124篇 |
1999年 | 103篇 |
1998年 | 105篇 |
1997年 | 83篇 |
1996年 | 74篇 |
1995年 | 61篇 |
1994年 | 57篇 |
1993年 | 44篇 |
1992年 | 38篇 |
1991年 | 47篇 |
1990年 | 33篇 |
1989年 | 33篇 |
1988年 | 28篇 |
1987年 | 29篇 |
1986年 | 24篇 |
1985年 | 36篇 |
1984年 | 21篇 |
1983年 | 8篇 |
1982年 | 25篇 |
1981年 | 28篇 |
1980年 | 13篇 |
1979年 | 12篇 |
1978年 | 12篇 |
1977年 | 12篇 |
1976年 | 14篇 |
1974年 | 6篇 |
1973年 | 8篇 |
排序方式: 共有5399条查询结果,搜索用时 31 毫秒
1.
Perdew-Burke-Ernzerhof (PBE) and PBE adapted for solids (PBEsol) are exchange-correlation (xc) functionals widely used in density functional theory simulations. Their differences are the exchange, μ, and correlation, β, coefficients, causing PBEsol to lose the Local Spin Density (LSD) response. Here, the μ/β two-dimensional (2D) accuracy landscape is analyzed between PBE and PBEsol xc functional limits for 27 transition metal (TM) bulks, as well as for 81 TM surfaces. Several properties are analyzed, including the shortest interatomic distances, cohesive energies, and bulk moduli for TM bulks, and surface relaxation degree, surface energies, and work functions for TM surfaces. The exploration, comparing the accuracy degree with respect experimental values, reveals that the found xc minimum, called VV, being a PBE variant, represents an improvement of 5% in mean absolute percentage error terms, whereas this improvement reaches ~11% for VVsol, a xc resulting from the restoration of LSD response in PBEsol, and so regarded as its variant. 相似文献
2.
Tanja V. Soldatović Enisa Selimović Nevena Milivojević Milena Jovanović Biljana Šmit 《应用有机金属化学》2020,34(10):e5864
The novel heteronuclear complexes [{cis-PtCl (NH3)(μ-pyrazine)ZnCl (terpy)}](ClO4)2 (Pt-L1-Zn) and [{cis-PtCl (NH3)(μ-4,4′-bipyridyl)ZnCl (terpy)}](ClO4)2 (Pt-L2-Zn) (where terpy = 2,2′:6′,2′′-terpyridine, L1 = pyrazine, L2 = 4,4′-bipyridyl) were synthesized and characterized. The pKa values were determined, and based on them it was established that the π-acceptor ability of the pyrazine bridging ligand is more affective on lower pKa values. The kinetic measurements of the substitution reactions with biologically relevant ligands, such as guanosine-5′-monophosphate (5′-GMP), inosine-5′-monophosphate (5′-IMP) and glutathione (GSH), were studied at pH 7.4. The reactions were followed under pseudo-first-order conditions by UV–Vis spectrophotometry. The order of reactivity of the investigated biomolecules for the first reaction is 5′-GMP > 5′-IMP > GSH, while for the second is 5′-IMP > GSH. Pt-L1-Zn complex is more reactive than Pt-L2-Zn. The cytotoxic activity of heteronuclear Pt-L1-Zn and Pt-L2-Zn complexes was determined on human colorectal cancer cell line (HCT-116) and human breast cancer cell line (MDA-MB-231). Both complexes significantly reduced cell viability on tested cell lines and exerted significant cytotoxic effects, with better effect on HCT-116 cells than cisplatin, especially after 72 hr (IC50 < 0.52 μM). The Pt-L2-Zn complex showed higher activity against human breast cancer cells (MDA-MB-231) than cisplatin after 72 hr. The higher reactivity toward DNA constituent and significant cytotoxic activity may be attributed to the different geometry, Lewis acidity of different metal centers, as well as, to choice of bridging ligands. 相似文献
3.
《Journal of Saudi Chemical Society》2020,24(10):754-764
A kinetic study of the reactions of potentially bioactive 2-amino-4-arylthiazoles with highly reactive 4,6-dinitrobenzofuroxan (DNBF) is reported herein in acetonitrile solution. The complexation reaction was followed by recording the UV–vis spectra with time at λmax = 482 nm. Electronic effects of substituents influencing the rate of reaction have been studied using structure-reactivity relationships. It is shown that the Hammett plot relative to the reaction of DNBF with 2-amino-4-(4-chlorophenyl)thiazole exhibit positive deviation from the log k1 versus σ correlation, while it showed excellent linear correlation in terms of Yukawa–Tsuno equation. It has be noticed that the nonlinear Hammett plot observed for 2-amino-4-(4-chlorophenyl) thiazole is not attributed to a change in rate-determining step but is due to nature of electronic effect of substituent caused by the resonance of stabilization of substrates. The second-order rate constant (k1) relating to the bond C–C and C-N forming step of the complexation processes of DNBF with 4-substituted-aminothiazoles and 2-amino-5-methyl-4-phenylthiazole, respectively, is fit into the linear relationship log k = sN (N + E), thereby permitting the assessment of the nucleophilicity parameter (N) of the 2-amino-4-arylthiazoles of the range (4.90 < N < 6.85). 2-amino-4-arylthiazoles is subsequently ranked by positioning its reactivity on the general nucleophilicity scale developed recently by Mayr and coworkers (2003) leading an interesting and a direct comparison over a large domain of π-, σ -, and n-nucleophiles. The global electrophilicity/nucleophilicity reactivity indexes of the 2-amino-4-arylthiazoles have been investigated by means of a density functional theory (DFT) method. . 相似文献
4.
声发射技术可以实现无氧铜切削加工特征的监测与评价。采用声发射技术监测单颗金刚石磨粒旋转切削无氧铜,利用G-P算法重构出声发射时域信号相空间,采用自相关函数法计算出相空间时间延迟参数,通过相空间双对数曲线的计算,得到不同切削工况下的关联维数。研究结果表明,进给速度和切削速度对声发射信号影响较不显著,切深与声发射信号振幅呈正效应关系;声发射信号双对数曲线呈现阶段性增加趋势,并逐渐收敛于饱和状态,关联维数随着嵌入维数的增加先快速下降后趋于平稳;金刚石切削无氧铜的声发射信号具有混沌运动变化特性,在较小嵌入维数时,关联维数与切深和切削速度呈现线性负效应关系,与进给速度呈现线性正效应关系。该研究为无氧铜的切削加工提供理论参考。 相似文献
5.
The out-of-plane motion is one of the most important factors that affect the precision of two-dimensional digital image correlation (2D-DIC). In this paper, a novel solution is presented to improve conventional 2D-DIC by eliminating the effect of out-of-plane motion, including translation and rotation. Firstly, an experimental technique using two projected laser strips is proposed to measure the out-of-plane motion of a planar specimen. A theoretical model is then established to predict the pseudostrains caused by out-of-plane motion based on the pin-hole imaging model. Using the measured out-of-plane displacement, the captured deformed images used in 2D-DIC are amended to eliminate the effect of out-of-plane motion by the theoretical model. Finally, two experiments were conducted to validate the effectiveness of the proposed method. Results indicate that application of the proposed method can effectively eliminate the errors caused by out-of-plane motion. 相似文献
6.
7.
运用分子动力学(MD)方法,选择凝聚态分子势能优化力场(COMPASS),对六硝基六氮杂异伍兹烷(ε-CL-20)、2,4,6-三硝基甲苯(TNT)晶体及其等摩尔比的CL-20/TNT混合炸药和共晶炸药进行不同温度下恒定粒子数等压等温(NPT)系综模拟研究.结果表明,CL-20/TNT共晶的内聚能密度(CED)和结合能随温度的升高逐渐减小;共晶的CED比混合炸药的大,结合能是混合炸药的2倍多,预示其稳定性明显增强.对相关函数和局部放大结构显示共晶中组分分子间作用主要来自TNT中H和CL-20中O以及CL-20中H和TNT中O之间形成的氢键.通过波动法求得的弹性力学性能结果表明,CL-20/TNT共晶的拉伸模量(E)、体积模量(K)和剪切模量(G)介于ε-CL-20和TNT晶体之间,且随温度的升高而下降,符合一般预期;但共晶炸药的柯西压(C12-C44,Cij弹性系数)、K/G和泊松比(ν)均比其组分炸药ε-CL-20和TNT高得多,预示该共晶具有异常高的延展性和弹性伸长,主要是二组分呈层状交替排列且之间存在较强相互作用所致. 相似文献
8.
通过数值求解含时薛定谔方程,研究了氦原子具有对称空间波函数的1s2s 1S态和具有反对称空间波函数的1s2s 3S态分别作为初态的双光子双电离过程. 结果表明,对于初态为单重态1s2s 1S的双光子双电离过程,两个电离电子的能量分布随激光脉冲持续时间的增加呈现由单峰到双峰的变化,这里的单峰和双峰分别意味着两个电离电子主要携带相等和不等的能量;然而对于初态为三重态1s2s 3S的双光子双电离过程,两个电离电子的能量分布随激光脉冲持续时间的增加总是保持双峰结构. 这些结果表明当原子的初态处于反对称空间波函数时,两电子的空间密度分布具有较少的重叠,从而导致电子在超短激光脉冲中电离时电子关联能无法平均分配. 相似文献
9.
针对属性评价值为犹豫三角模糊语言集的多属性决策问题,提出一种基于VIKOR方法的犹豫三角模糊语言多属性决策方法.首先定义了犹豫三角模糊语言集的相关概念.然后运用VIKOR和关联系数方法,在可接受优势和决策过程稳定的条件下对方案进行择优,在理论分析的基础上,提出了这种新方法的计算步骤.并构建了确定最优属性权重的非线性规划模型,研究了当专家权重和属性权重未知情况下的犹豫三角模糊语言多属性决策方法.最后通过实例说明了该方法的有效性和可行性. 相似文献
10.
Atefeh Ashouri Saeed Mahdavifar Grégoire Misguich Javad Vahedi 《Annalen der Physik》2020,532(8):1900515
There has been some substantial research about the connections between quantum chaos and quantum correlations in many-body systems. This paper discusses a specific aspect of correlations in chaotic spin models, through concurrence (CC) and quantum discord (QD). Numerical results obtained in the quantum chaos regime and in the integrable regime of spin-1/2 chains are compared. The CC and QD between nearest-neighbor pairs of spins are calculated for all energy eigenstates. The results show that, depending on whether the system is in a chaotic or integrable regime, the distribution of CC and QD are markedly different. On the other hand, in the integrable regime, states with the largest CC and QD are found in the middle of the spectrum, in the chaotic regime, the states with the strongest correlations are found at low and high energies at the edges of spectrum. Finite-size effects are analyzed, and some of the results are discussed in the light of the eigenstate thermalization hypothesis. 相似文献