Sentence examples for calculations to study from inspiring English sources

Here, we have used first principles calculations to study the hydrogen behavior in WC.

We have used DFT calculations to study various aspects of carbon chemistry on Ni surfaces.

We perform comprehensive first-principles calculations to study the addition pattern in multiply functionalized carbon nanotubes.

Herein, we employed first-principle calculations to study the structure and reactivity of dual-doped graphene.

In this work, we performed the first principles calculations to study the electronic properties of S-doped C-SWNT.

Tillotson et al. used DFT calculations to study how small organic molecules interact with the TiO2 (110) surface.

After that, the heat deposition is imported into CFD calculation to study the process of heat transfer.

We have performed ab initio density functional theory calculation to study the electronic transport properties of the tailored zigzag-edged graphene nanoribbon (ZGNR) with particular electronic transport channels.

Bittererová et al. [11] performed a wave-packet calculation to study the effect of reactant rotation and alignment on product branching in the O 1D) + HCl → ClO + H, OH + Cl reactions using the PES of Ref. [10].

In this theoretical work, we perform first-principles calculation to study the geometric, electronic, and magnetic properties of the two-dimensional germanene and silicene hybrid sheet (GeSiHS) saturated with brominate atoms (Br).

This paper presents COMSOL-based neutronics calculations performed to study reactor physics parameters.