Sentence examples for mechanical calculations based from inspiring English sources

First-principles quantum mechanical calculations based on the density functional theory at the B3LYP level are conducted to obtain a better understanding of optical properties of TiO2.

Electronic structures of the crystals corresponding to the three models are evaluated by the first-principles quantum mechanical calculations based on the density functional theory.

In this work we have studied transgranular cleavage and the fracture toughness of titanium hydrides by means of quantum mechanical calculations based on density functional theory.

First-principles quantum mechanical calculations based on density functional theory (B3LYP level) were employed to study the electronic structure of ordered and deformed asymmetric models.

Herein, density functional theory (DFT), classical lattice dynamics (CLD), and quantum mechanical calculations based on frontier molecular orbital (FMO) theory were applied to elucidate the interactions of ENPs and NOMs.

Due to the increased computer power and advanced algorithms, quantum mechanical calculations based on Density Functional Theory are more and more widely used to solve real materials science problems.

The presented results of the FEM mechanical calculation based on a real components.

Peng et al. [73] investigated the effect of the hydrogenation of graphene to graphane on its mechanical properties using first-principles calculations based on the density functional theory.

More sophisticated calculations based on quantum mechanical (ah initio) molecular dynamics are needed to explore this problem.[16] At present, however, such calculations are limited to very small systems for very short run times and cannot address the problem of NaCl ion association as done here.

In this work, we investigated systematically the mechanical and thermodynamic properties of these three candidate carbides using first principles calculations based on density functional theory.

Photograph: ILO Research Department calculations based on ILO, Trends Econometric Models, October 2014.