This work studies the partitioning of the electron density into two contributions which are interpreted as the paired and the effectively unpaired electron densities. The topological features of each density field as well as of the total density are described localizing the corresponding critical points in simple selected molecules (local formalism). The results show that unpaired electron-dens...

WIGNER HIGH-ELECTRON-CORRELATION REGIME OF NON-UNIFORM DENSITY SYSTEMS: A QUANTAL-DENSITY-FUNCTIONAL-THEORY STUDY by DOUGLAS M. ACHAN Advisor: Prof. Lou Massa The Wigner regime of a system of electrons in an external field is characterized by a low electron density and a high electron-interaction energy relative to the kinetic energy. The low correlation regime is in turn described by a high el...

The AIM parameters at the ring critical point (the electron density and its Laplacian, the total electron energy density and both its components, potential and kinetic electron energy densities), have been intercorrelated with aromaticity indices: the geometry-based HOMA and the magnetism-based NICS, NICS(1), and NICS(1)(zz). A set of 33 phenylic rings having possibly a diversified aromatic cha...

background: serum lipids abnormalities have been observed in various forms of cancers including acute leukemia. investigators report decreased total cholesterol and hdl, and elevated triglyceride in leukemic patients. limited studies had been performed to discover the correlation between abnormal lipids profile and disease activity in leukemic patients in iran. this study was done to evaluate t...

This paper presents the development of an Artificial Neural Network electron density profiler based on electron density profiles collected from radio occultation (RO) measurements from LEO (Low Earth Orbit) satellites to improve the spatial and temporal modeling of ionospheric electron density over Europe. The significance in the accurate determination of the electron density profile lies on th...

Introduction: Total skin electron irradiation technique is used in treatment of the mycosis fungoid. The implementation of this technique requires non-standard measurements and complex dosimetry methods. Operating procedures for total skin electron irradiation and its dosimetry vary in different radiation therapy centers in the world. In this article, validation of TSET techniq...

In this manuscript, density functional theory was used to explore structural, vibrational and optical properties of the (Sc2O3)n (n=1-5) cluster systems using DFT/B3LYP/LanL2DZ level of computation. Different stable isomers were obtained and numerous chemical parameters such as HOMO-LUMO gap, ionization potential and electron affinity were calculated successfully. Stability of the clusters was ...

Tsunamis have been a significant threat to humans living in coastal regions throughout recorded history. The recent tsunami of September 29, 2009 was a tragic reminder of this fact, as the waves caused over 180 deaths on the islands of Samoa, American Samoa, and Apia in the south Pacific. Recent modeling results and observations have demonstrated that the ionospheric signature of an ocean tsuna...

The theoretical treatment of cycle-effects on total pi-electron energy, mainly elaborated by Nenad Trinajstic and his research group, is re-stated in a general and more formal manner. It enables to envisage several other possible ways of measuring the cycle-effects and points at further directions of research.