This necessitates abandonment of previous interpretations of these spectra as simple maps of the two-phonon joint density of states. Results are presented which show how the inclusion of the Raman polarizability in the scattering calculations, using a simple phenomenological model, also dramatically ...
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 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...
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...
First-principles study on single-layer electronic structure of Fe-doped MoS2and the reduction of NO on the doped surface Xiangzhen Xiao, Yinli Cao, Linfeng Hu Article 115172 select article A comparative density functional theory (DFT) and molecular dynamics study on Natamycin and Cefmetazole as eff...
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 electron density, a physical observable, also determines all properties of a system, and it is this fact that is utilized in the density functional theory (DFT) [213]. MathML (37) Since DFT methods scale as K3, they are more efficient than the HF method while also containing electr...
Molarity is the number of moles in a substance per volume of the liquid in liters. The equation we use for molarity is: M=Moles SoluteLiter Solution For example, there are 0.05 moles of sodium chloride (NaCl) in 500 ml of a 0.1 M NaCl solution....
The Fe − (Inh)adsintermediate creates a layer of adsorption by bonding through the high electron density of the inhibitor with steel surface. This adsorption layer acts as a barrier against the 3.5 wt. % NaCl solution, thereby enhancing the protection of the metal surface. Initially, wh...
Binary liquid mixtures of 2G + {C2OL or C5OL or C8OL}, Fig. 1, were studied in the whole composition range at macroscopic level (experimental thermophysical properties) and microscopic level (molecular modelling). Density Functional Theory (DFT) quantum chemistry method and Molecular Dynamics (MD...