Sentence examples for structure calculations from inspiring English sources

The electron structure calculations has been calculated by density functional theory (DFT).

Structure calculations for the distinctive cis and trans isomers were performed, and the structural origin of the stabilization of the relevant conformational potencies was mapped.

Two examples of electronic structure calculations are given.

The mentioned lack of knowledge can be successfully remedied by the first-principles electronic structure calculations.

Experimental measurements of absorption spectra can be used to benchmark band structure calculations.

The electronic structure calculations were preceded with an optimization of the carbon nanotube unit cell geometries.

Crystal structure calculations show that the (101) plane is approximately 33° from the (002) plane.

These data were confirmed by DFT electronic structure calculations of As- and S-centered s.u.u

We simulated the perovskite material of TlPbI3 using ab initio electronic structure calculations.

The QW band structure calculations are based on the full 8-band k.p Hamiltonian.

Modern electronic structure calculations are characterized by unprecedented complexity and accuracy.