Sentence examples for based on density functional-based from inspiring English sources

The CG force field is parameterized based on density functional-based tight binding simulations on three extreme cases.

Herein, a continuum mechanics model, formulated based on density functional based tight binding (DFTB) constitutive results for GO nano-flakes, is establish for capturing the effect of oxidation patterns on the material mechanical properties.

Based on density functional theory and non-equilibrium Green's function method, the electronic properties along with CO and NO adsorption properties on germanene nanosheet is studied.

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.

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

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.