Fe impurity is abundant in rare earth leaching solutions. The optimal hydrate structure of Fe(OH)2+ was calculated based on the quantum chemical water environment to investigate microscopic occurrence kaolinite surfaces. adsorption and bonding mechanism (including outer inner layer) (001) surface were investigated. According results, stable form [Fe(OH)(H2O)5]2+. Hydrated has a tendency adhere ...

Multiscale modelling, involving thermodynamic assessment and molecular dynamics based on density functional theory, was employed to unravel oxidation mechanisms pertinent half-Heusler TiNiSn (space group F-43 m), in particular counterintuitive Ni inertness. O2 molecules dissociate chemisorb onto TiNiSn(0 0 1) TiNiSn(1 1 0), which is followed by ingress of O. Both Ti Sn egress, while less mobile...

Herein, two title compounds, N-benzoyl-N′-(4′-cyanophenyl)thiourea (1) and N-(4-nitrobenzoyl)-N′-(4′-cyanophenyl)thiourea (2) were synthesized in a high yield, via different applications of aroyl isocyanate 4-aminobenzonitrile. The structure the prepared compounds was characterized by elemental analysis FT-IR, 1H, 13C-NMR spectroscopic methods. crystal compound 1 determined an X-ray single-crys...

Sulphide gas is an impurity that affects the quality of natural gas, which needs reasonable storage and transportation. In this work, we investigated adsorption structure electronic behavior hydrogen sulfide (H2S), carbonyl sulfur (COS), methyl mercaptan (CH3SH) on sulphide molecules pure vacant ?-Fe2O3(001) surfaces by density functional theory with geometrical relaxations. The results show H2...

Depending on their chemical composition, Yb compounds often exhibit different valence states. Here we investigate the state of YbFe4Al8 using X-ray photoelectron spectroscopy (XPS) and first-principles calculations. The XPS band consists two contributions coming from divalent (Yb2+) trivalent (Yb3+) configurations. determined value at room temperature is 2.81. Divalent are also observed for cor...

The interaction of pure graphene nano sheet and Al-doped with SO2 pollutant gas molecules was examined by density functional theory (DFT). Adsorption energies the transferred Mulliken charge were calculated. Doping Al on improved adsorption electronic properties graphene. Dos plots HOMO-LUMO band gaps showed that semiconductor materials. results revealed sensitivity graphene-based materials enh...

Vibrational spectral analysis of the non-linear optical (NLO) material, 2,6-dichloro-4-nitroaniline (DCNA) has been carried out by using FT-IR and FT-Raman spectroscopic techniques. The Hartree-Fock(HF) and Density Functional Theoretical (DFT) computations have been performed at 6-311++G** level to derive equilibrium geometry, vibrational wavenumbers, intensities and first order hyperpolarizabi...

In this work, quantum chemical calculations were performed on valdecoxib (VLB), a highly selective and potent COX-2 inhibitor, its hydroxylated derivative (1H-VLB), an active metabolite. The geometry optimizations frequency carried out by using density functional theory (DFT)/B3LYP with the 6-311++G (d, p) basis set. To define water phase behaviors, renewed universal SMD solvation model for bot...

Carmustine and lomustine nitrosoureas disintegrate to produce reactive intermediates that serve as classic alkylating agents in the body. is given intravenously, while administered orally. They both act anti-cancer drugs; could be used treat brain tumors. To know correct synthesis reactivity of molecules, structural analysis very important. This research indicates characterization carmustine dr...

The work presented in this thesis started with the implementation of numerically tabulated pseudopotentials into the modelling package, AIMPRO. The algorithm scaled linearly with system size and could be incorporated efficiently into a Gaussian orbital program. Methods for modelling diffusion were then developed and were tested using a set of non-physical functions and also by looking at self d...