Sentence examples for basis of density functional from inspiring English sources

All the results are obtained in the basis of density functional theory.

First-principles calculations are performed using the Vienna ab initio simulation package (VASP [29, 30] on the basis of density functional theory (DFT).

The influence of nitrogen incorporation in the carbon matrix on Pt NPs/support interaction was also rationalized on the basis of density functional theory simulations.

Furthermore, the major dissociation pathways to form radical C n H 2n+1 + (n = 4 11) and alkene C n H 2n + (n = 5 10) fragments were presented on the basis of density functional theory calculations.

We systematic investigated the CO oxidation reaction over a single Co atom supported by MoS2 monolayer (Co/MoS2) on the basis of density functional theory calculations and ab initio molecular dynamics simulations.

The electronic structures and magnetic properties of quaternary Heusler alloys KCaCF and KCaCCl have been analyzed by means of first-principles calculations on the basis of density functional theory.

The agreement between the methods is good, although there will be errors in both calculations due to the choice of density functional and basis set.

The molecules are treated as rigid units with the D2 h planar geometry determined with Gaussian 03, using the B3LYP/6-31G* B3LYP/6-31G*of density funcombination basis set.

All quantum chemical calculations were performed at the level of density functional theory (DFT) with B3LYP functional using 6-311G (d,p) basis atomic set.

All quantum chemical calculations were carried out at level of density functional theory (DFT) with B3LYP functional using 6-311++ 6-311++ basis atomic set.

Homolytic bond dissociation energies (BDEs) studied with a variety of density functional theory (DFT) methods also indicate B3LYP usage with a correlation-consistent basis set minimizing the deviation from benchmark calculations.