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991.
Peng Shao Xiao-Yu Kuang Li-Ping Ding Ming-Min Zhong Zhen-hua Wang 《Physica B: Condensed Matter》2012,407(21):4379-4386
Equilibrium geometric structures, stabilities, and electronic properties of SinCu2 (n=1–8) clusters and pure silicon Sin (n=3–10) clusters are investigated systematically by exchange-correlation density functional (B3LYP). The optimized geometries show that the most stable isomers have 3D structure for n=2, 4–8, and Cu-substituted Sin+2 clusters is dominating growth pattern for the SinCu2 clusters. The calculated averaged binding energies, fragmentation energies, second-order difference of energies, and the HOMO–LUMO gaps show that Si2Cu2 and Si5Cu2 clusters have enhanced relative stabilities and chemical stability than their neighboring clusters. Electronic properties of SinCu2 (n=1–8) clusters are studied by calculating the natural population analysis and electrostatic potential, where the results show that the two copper atoms always possess positive charge and positive potential surround them. In addition, the VIP, VEA and the chemical hardness (η) are also analyzed and compared. 相似文献
992.
Let H be a finite-dimensional hereditary algebra over an algebraically closed field k and C F m be the repetitive cluster category of H with m ≥ 1. We investigate the properties of cluster tilting objects in C F m and the structure of repetitive clustertilted algebras. Moreover, we generalize Theorem 4.2 in [12] (Buan A, Marsh R, Reiten I. Cluster-tilted algebra, Trans. Amer. Math. Soc., 359(1)(2007), 323-332.) to the situation of C F m , and prove that the tilting graph KCFm of C F m is connected. 相似文献
993.
根据神经元的空间几何特征参数,研究神经元的空间形态分类方法,将神经元根据几何形态分类识别.首次提出利用模糊C均值算法(FCM)建立了模糊聚类分析模型,对所给的神经元样本进行了分类,这一模型用来对神经元进行分类比较合理,且计算结果准确.同时,还利用相关分析原理分析了不同动物神经系统中同一类神经元的形态特征有着很高的相似度. 相似文献
994.
995.
纳米团簇负载到基体上的结构演化和热稳定性是其走向技术应用的关键. 本文用分子动力学结合嵌入原子方法模拟了具有二十面体初始结构的Co281Cu280 混合双金属团簇在Cu(010)基体上的熔化过程, 考察了基体的Cu原子可以自由移动(自由基体)和固定(固定基体)两种条件对负载团簇熔化的影响. 发现基体条件对团簇的熔化有明显的影响. 在自由基体上团簇原子的温度-能量曲线存在明显的团簇熔化时的能量突变点, 熔点为1320 K, 低于固定基体上团簇的熔点1630 K. 在升温过程中团簇的二十面体结构会在基体表面发生外延生长. 外延团簇随着温度增加发生表面预熔, 预熔原子会逐渐向基体表面扩散形成薄层, 直至完全熔化. 自由基体上团簇原子的嵌入行为会使原子的分布状态产生不同于固定基体上的演变. 相似文献
996.
采用密度泛函方法,研究了MnxSny(x=2,3,4; y=18,24,30)团簇的几何结构. 发现MnxSn6x+6(x=2,3,4)倾向于形成 Mn 原子内掺入D3d Sn团簇单笼结构,即Mn2Sn18, Mn3Sn24 和Mn4Sn30.而MnxSn6x+12(x=2,3)则倾向于形成由两个小笼连接 而成的双笼结构,即MnSn12-MnSn12 和MnSn12-Mn2Sn18.因此,可望通过控制掺杂Mn 原子的数量来组装成不同结构的MnxSny一维纳米线. 相似文献
997.
获得覆盖较宽温度和压力范围内的等离子体输运性质是进行等离子体传热和流动过程数值模拟的必要条件.本文采用Saha方程计算等离子体组分, 采用基于将Chapman-Enskog方法扩展到高阶近似的方法, 计算获得了电子温度(Te)不等于重粒子温度(Th)的情形下, 在300 K到40000 K的温度范围内氦等离子体的黏性、热导率和电导率. 研究结果表明压力和热力学非平衡参数(θ =Te/Th)对氦等离子体的输运性质有较大的影响. 在局域热力学平衡条件下,计算获得的氦等离子体输运性质和文献报道的数据符合良好. 相似文献
998.
Structural, electronic, and magnetic properties of boron cluster anions doped with aluminum: BnAl- (2≤n≤9) 下载免费PDF全文
The geometrical structures, relative stabilities, electronic and magnetic properties of small B n Al (2 ≤ n ≤ 9) clusters are systematically investigated by using the first-principles density functional theory. The results show that the Al atom prefers to reside either on the outer-side or above the surface, but not in the centre of the clusters in all of the most stable B n Al (2 ≤ n ≤ 9) isomers and the one excess electron is strong enough to modify the geometries of some specific sizes of the neutral clusters. All the results of the analysis for the fragmentation energies, the second-order difference of energies, and the highest occupied-lowest unoccupied molecular orbital energy gaps show that B 4 Al and B 8 Al clusters each have a higher relative stability. Especially, the B 8 Al cluster has the most enhanced chemical stability. Furthermore, both the local magnetic moments and the total magnetic moments display a pronounced odd-even oscillation with the number of boron atoms, and the magnetic effects arise mainly from the boron atoms except for the B 7 Al and B 9 Al clusters. 相似文献
999.
Hcp-icosahedron structural transformation induced by the change in Ag concentration during the freezing of (CoAg)561 clusters 下载免费PDF全文
The synergy effect of alloy elements in bimetallic clusters can be used to tune the chemical and physical properties. Research on the influences of alloy concentration and distribution on the frozen structure of bimetallic clusters plays a key rolc in exploring new structural materials. In this paper, we study the influence of Ag concentration on the frozen structure of the (AgCo)561 cluster by using molecular dynamics simulation with a general embedded atom method. The results indicate that tt~e structure and chemical ordering of the (AgCo)561 cluster are strongly related to Ag concentration. Hcp-icosahedron structural transformation in the frozen (CoAg)561 cluster can be induced by changing Ag concentration. The chemical ordering also transforms to Janus-like Co Ag from core-shell Co-Ag. 相似文献
1000.
A theoretical study of the oxygen K-edge near-edge X-ray absorption ne structure of N2O/Ir(110) 下载免费PDF全文
A multiple-scattering cluster method is employed to calculate the oxygen K-edge near-edge X-ray absorption fine structure of N2O/Ir(110) and its monolayer. Two peaks and one weak resonance appear in both cases. The selfconsistent field DV-X calculations of the peaks and resonance show that the physical origin of the pre-edge peak x is different from those of the main peak 1 and the other weak resonance σ1. This setup is intrinsic to the N2O monolayer, owing to the interaction between the neighbouring molecular chains in the monolayer and partly to the adsorbed atomic oxygen, according to both the theoretical and experimental data. 相似文献