N. H. Morgon.The density-functional theory. Quimica Nova . 1995Morgon, N. H. e R. Custodio. The Density-Functional Theory. Quimica Nova, v.18, n.1, p.44-55. 1995.N. H. Morgon.The density-functional theory. Quimica Nova . 1995...
aAll calculations have been carried out using the density functional theory (DFT) within the generalized-gradient approximation (GGA) [1], with the exchange-correlation functional of Perdew-Burke-Ernzerhof (PBE) [2, 3]. 所有演算使用密度功能理论(DFT)被执行了在推断梯度略计(GGA) [1之内],以交换...
The structures of oxygen-fluoride molecules that are known to be problematic for computation were studied using the density functional theory (DFT) methods. The Local (SVWN), hybrid (BECKE3LYP, BECKE3P86), and nonlocal (BLYP, BP86) DFT methods were used with the 6-311++G(2d) Gaussian ...
The density functional theory is derived from a cluster expansion by truncating the higher-order correlations in one and only one term in the kinetic energy. The formulation allows self-consistent calculation of the exchange correlation effect without imposing additional assumptions to generalize the loc...
Density functional theory study on the structure and electronic properties of Aun Sc3 (n = 1-7) clusters密度泛函理论对AunSc3(n=1—7)团簇结构和性质的研究AunSc团簇几何结构电子性质采用密度泛函理论中的广义梯度近似(GGA)对AunSc3(n=1—7)团簇的几何构型进行优化,并对能量、频率和电子性质进行了计算....
Looking for solid state electrolytes with fast lithium ion conduction is an important prerequisite for developing all-solid-state lithium secondary batteries. By combining the simulation techniques in different levels of accuracy,e.g.the bond-valence (BV) method and the density functional theory (DFT...
We applied the density functional theory for block ... T Uneyama,M Doi - 《Macromolecules》 被引量: 49发表: 2005年 Depletion interaction in colloid/polymer mixtures: application of density functional theory Chen, X., Cai, J., Liu, H., and Hu, Y., "Depletion interaction in colloid/...
By combining density functional theory presented by Yethiraj et al. and the equation of state for hard sphere chain fluid developed by Hu et al., a new method for the calculation of the density profiles of hard-sphere chain fluid near the hard wall and hard spherical particle was derived. ...
α-MoO3. In order to understand how such doping processes affect the properties of α-MoO3, sulphur and selenium atoms were doped into the 3 unique oxygen sites of α-MoO3at different local doping concentrations modelled using the first-principles calculations at the density functional theory (...
aнакомшляпа ? 在任何人帽子?[translate] aDensity functional theory (DFT) calculations were performed for the alkenes 4 and 9a-c to determine the expected geometry 密度功能理论(DFT)演算为烯烃4和9a-c执行确定期望的几何[translate]...