In this study the effects of gamma radiations with compounds are an important subject in field medicine, radiation shielding and physics. With technological advances using has increased medicine last century. The mass absorpsion coefficient (µ/?) is fundamental a quantity characterizing ray major importance shielding. study, absorption painkillers named Ketoprofen, Flurbiprofen, Etodolac, Ibupr...

We present nearly local definitions of correlation energy density, and its potential and kinetic components, and evaluate them for several two-electron systems. This information should provide valuable guidance in constructing better correlation functionals than those in common use. In addition, we demonstrate that the quantum chemistry and the density-functional definitions of the correlation ...

We present precise measurements of atomic distributions of low electron density contrast at a buried interface using soft x-ray resonant scattering. This approach allows one to construct chemically and spatially highly resolved atomic distribution profile upto several tens of nanometer in a non-destructive and quantitative manner. We demonstrate that the method is sensitive enough to resolve co...

Stability of the π-π stacking interactions in the Ben||N-substituted-coronene complexes was studied using the computational quantum chemistry methods (where Ben is benzene and || denotes π-π stacking interaction, and N-substituted-coronene is coronene molecule which substituted with different number of N atoms). The results reveal simultaneous effects of structure and number of Heteroatom on th...

Different batches of weathered basalt ranging from 100 to 50 %, in combination with by-pass cement dust, were used prepare the glass compositions. techniques utilized such as differential thermal analysis, X-ray diffraction, density, FTIR, mass attenuation coefficients, appropriate atomic number (Zeff), and effective electron density (Neff), examined for prepared glass-ceramics samples at diffe...

A method for the flexible docking of high-resolution atomic structures into lower resolution densities derived from electron microscopy is presented. The atomic structure is deformed by an iterative process using combinations of normal modes to obtain the best fit of the electron microscopical density. The quality of the computed structures has been evaluated by several techniques borrowed from...

In this paper, the distributed atomic polarizabilities computed within the Quantum Theory of Atoms in Molecules are discussed. Methods are presented to calculate and visualize symmetric atomic polarizability tensors, with proved additivity to molecular polarizabilities. The analysis of QTAIM bond polarizabilities is also presented for some simple molecules and potential applications in material...