The environmental pollution resulted from the stacking of solid wastes, and the 250 kg CO 2
emission caused by calcined a ton of kaolinite have become an urgent problem to be …

During the last decade, alkali-activated aluminosilicates (fly ash, metakaolin, or blast furnace
slag) or geopolymers have been investigated for their ability to immobilize wastes containing …

The anti-gauche conformational distribution of ethanol has been investigated using the OH
and symmetric CCO stretching infrared spectra in argon and nitrogen matrix. The dipole …

The use of CuO for degradation of organic pollutants suffers from a number of shortcomings,
viz., low surface area, high H2O2 demand which causes high Cu (II) leaching, and the need …

The MP2 and CCSD calculations of the geometries and binding energies of the Li+·(N 2) n
(n= 1–4) complexes are obtained. The potential energy surface showed that these …

Density functional theory calculations, with an effective core potential for the copper ion, and
large polarized basis set functions have been used to construct the potential energy surface …

The geometries and harmonic vibration frequencies of the Cu+· O2 and Cu+· N2 are
determined by various density functional theory (DFT) methods employing different basis …

The bonding and structures of sodium oxides complexes, Na+/0·(O 2) n, were studied at
various levels of density functional theory (DFT). The neutral sodium complexes have …

Geometrical structures and relative stability of gauche and trans butyronitrile conformers
have been investigated by utilizing ab initio and DFT calculations. The results showed that …

The geometry and relative stability of succinonitrile in the gas phase have been studied
using DFT and ab initio calculations. The trans 1 (A) and gauche 1 (B) conformers found in …