نتایج جستجو برای: Electron localization function
تعداد نتایج: 1602634 فیلتر نتایج به سال:
In this paper, the electron localization length was calculated numerically in a one-dimensional chain of atoms with random binary alloy. It is shown that in a one-dimensional finite-size chian of atoms, the localization length of the electron wave function decreases with increasing impurity concentration and with more increasing of the impurity concentration, the localization length becomes s...
in this thesis, structural, electronical, and optical properties of inverse pervskite(ca3pbo) in cubic phase have been investigated.the calculation have been done based on density functional theory and according to generalized gradiant approximate (gga) as correlating potential. in order to calculate the configurations, implementing in the wien2k code have been used from 2013 version. first of ...
introduction: endometrial receptivity towards embryo implantation involves several dynamic changes, i.e. “the plasma membrane transformation of the luminal epithelium”. this includes the appearance of large projections on the apical surface of the epithelial cells, which their function(s) has not been clearly known in humans. this study is designed to identify the potential physiological roles ...
The electron localization function (ELF) has been proven so far a valuable tool to determine the location of electron pairs. Because of that, the ELF has been widely used to understand the nature of the chemical bonding and to discuss the mechanism of chemical reactions. Up to now, most applications of the ELF have been performed with monodeterminantal methods and only few attempts to calculate...
The concept of the electron localization function ELF is extended to two-dimensional 2D electron systems. We show that the topological properties of the ELF in two dimensions are considerably simpler than in molecules studied previously. We compute the ELF and demonstrate its usefulness for various physical 2D systems focusing on semiconductor quantum dots that effectively correspond to a confi...
In this study, we theoretically investigated Methyl hydrazinecarbodithioate by quantum chemical calculations for geometry optimization, vibration frequencies, and electronic structure parameters. The geometry optimization by DFT, ab initio MP2 method and the frequency calculation by DFT method was performed at the highest available Pople style 6-311G++(3df,3pd) basis set level. The semi-emp...
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