Sentence examples for based on density functional from inspiring English sources

A model for the RIE process design of metal oxide surfaces based on density functional theory-based total energy calculations has been developed.

In this paper, we present a theoretical characterization of ruthenium complexes containing functionalized bithiophene (btp) ligands (CYC B1 and CYC B11) based on density functional theory (DFT) calculations.

Calculations based on density functional theory were employed to support the observed bandgap tuning via functionalization of the carbon dots.

First-principles calculations based on density functional theory (DFT) were used to analyse the result.

All calculations have been performed by using first-principles calculations based on density functional theory.

Theoretical calculations based on density functional theory (DFT) were performed to understand the antioxidant activities.

The calculations are based on density functional theory using a specially tailored model chemistry.

The experimental values agree well with calculations of the structure factors based on density functional theory.

These findings were validated by first-principles calculations based on density functional theory.

Simulations are based on density functional theory (DFT) employing the Vienna ab initio simulation program (VASP) [19].

The doping mechanism of the chemical doping is investigated using first-principles calculation based on density functional theory.