the effect of interactions of various ia and iia cations with two positions of the adenine-thymine (a−t) and guanine-cytosine (g−c) base pairs on the geometries and individual hydrogen bond (hb) energies have been investigated by using the atoms in molecules (aim) method at the b3lyp/6-311++g(d,p) level of theory. the cations that possess higher charge/radius (q/rad) ratio make higher changes o...

In present work, we have calculated the electronic properties including density of states and electron density for GaN, InN and InxGa1-xN  in wurtzite phase for x=0.5. The study is based on density functional theory with full potential linearized augmented plane wave method by generalized gradient approximation for calculating electronic properties. In this report we concluded that InxGa1-xN ba...

The Uppsala Electron Density Server (EDS; http://eds.bmc.uu.se/) is a web-based facility that provides access to electron-density maps and statistics concerning the fit of crystal structures and their maps. Maps are available for approximately 87% of the crystallographic Protein Data Bank (PDB) entries for which structure factors have been deposited and for which straightforward map calculation...

A study of electron momentum density distribution in AlAs by means of Compton profiles is presented. The Compton profile measurement on polycrystalline sample of AlAs is performed employing 59.54 keV gamma-rays emanating from Am radioisotope. The measurement is compared with the empirical pseudopotential method (EPM) and there is good agreement between two data. The ionic model calculations for...

[1] Observations of the electron density ne based on measurement of the upper hybrid resonance frequency by the Polar spacecraft Plasma Wave Instrument (PWI) are available for March 1996 to September 1997, during which time the Polar orbit sampled all MLT values three times. In a previous study, we modeled the electron density dependence along field lines as ne = ne0(Rmax/R) , where ne0 is the ...

ABSTRACT: General theorem describing a relation between diagonal of one-electron density matrix and a certain class of many-electron ensembles of determinant states is proved. As a corollary to this theorem a constructive proof of sufficiency of Coleman’s representability conditions is obtained. It is shown that there exist rigorous schemes for construction of energy of many-electron system as ...