Sentence examples for by the density functional from inspiring English sources
Furthermore, we suggest a new theoretical approach for evaluation of phenol adsorption capacity that is based on the Monte Carlo simulation of phenol adsorption with the relevance to the pore size distribution function determined by the density functional theory method from low temperature nitrogen adsorption.
Atomic structure of Ti and Ti4 cluster on the surface of graphene are studied by the density functional theory and nonequilibrium Green's function formalism.
The geometries of Eu III)–gallic acid complexes were characterized by the density functional theory (DFT).
Their performances were estimated by the density functional theory method, thermodynamics and empirical formulae.
The PSD and specific area were calculated by the density functional theory (DFT) and Brunauer Emmett Teller (BET) method, respectively.
Four redox responsive ferrocene-based actuators with varied π-conjugated units have been systematically investigated by the density functional theory.
By applying the density functional theory and the nonequilibrium Green's function formalism, we investigate the spin transport properties of a single-molecule magnet Mn dmit)2 sandwiched between two ferromagnetic zigzag-edge graphene nanoribbon electrodes.
By using the density functional theory in combination with the nonequilibrium Green's function method, we investigate the responses of structural evolution and electrical transport of armchair graphene nanoribbons to local torsion.
Charge distribution and 1H NMR chemical shifts in different Cucurbit[n]uril {CB[n] (n = 13 16)} conformers, generated by flipping methylene groups adjacent to glycouril units, have been obtained by employing the density functional theory.
The optimization calculations are done by using the density functional theory utilized in the framework of SIESTA code [36, 37].
This work presents an investigation of nanoribbons cut from β 12-borophene sheets by applying the density functional theory.
