On the Electronic and Atomic Structures of Small Au-N(-) (N=4-14) Clusters: A Photoelectron Spectroscopy and Density-Functional Study We report a joint experimental and theoretical study of the electronic and atomic structures of small gold clusters with up to 14 atoms. Well-resolved phot......
The optimized structures and electron density graphical isosurfaces were visu- alized with the aid of GaussView 5.0 software. Quantum chemical parameters such as the energy of the highest occupied molecular orbital gap (∆E = ELUMO − ELUMO), g(EloHbOaMl Oh)a,rt...
Density Functional Theory (DFT) and Monte Carlo (MC) simulation manifest the two compounds of NCDs can be adsorbed at the Fe (110) surface in a paralleled way, and can have a smaller energy gap (ΔE) value and exhibit higher efficiency. The experimental and theoretical findings confirm that...
The effect of new heterocyclic compounds, namely ethyl 3-phenyl-2H-benzo[b][1,4]thiazine-2-carboxylate (E-PBTC) on mild steel (MS) corrosion in 200ppm NaCl medium was carried out using electrochemical measurements coupled with theoretical studies like as Density Functional Theory (DFT) ...
Nucleation and growth processes in the colloidal crystallization of silica spheres in the presence of sodium chloride as studied by reflection spectroscopy Time-resolved reflection spectroscopic measurements are made for the kinetic analyses of the nucleation and growth processes of soft-type colloidal cryst...
Density function theory (DFT) has been used based on the B3LYP/6-31 G(d) theory to explain the obtained acid dissociation constants of GLY-ASP as well as interactions between solvent and solvated cation, anion, and neutral species of GLY-ASP. Thomasi's method w...
To evaluate the importance of the KSO4 reaction pathway (sequence B), reactions KO2 + SO2 (+M) → KSO4 (+M) (R8) and KSO2 + O2 (+M) → KSO4 (+M) (R14) were investigated with density functional theory, at the B3LYP/6-31G(2df,p) level of theory [61]. Attempts to find ...
Bipolar membrane electrodialysis for generation of hydrochloric acid and ammonia from simulated ammonium chloride wastewater The feasibility of NH4Cl effluent treated by BMED was examined.Higher current density is favor to improve the generation yield of HCl and NH3·H2O.To obtai... Y Li,S Shi,H ...
In the presence of PETP, the cathodic branch exhibit changes in the reduction kinetics and current density values compared to the uninhibited system. Table 1 shows the polarization parameters measured with and without the nonionic surfactant PETPE. Once the nonionic surfactant PETPE is added, the ...
The issue of electro-neutrality deserves some attention. The authors decided to use mean solute concentrations for urine, rather than an arbitrary combination of other concentrations that would be closer to electrolytic neutrality. Adjusting the rates of sodium and chloride excretion in the model (usin...