Sentence examples for calculations were employed from inspiring English sources

Atomistic calculations were employed in order to calculate the interaction energy of an edge dislocation with different point defects.

Furthermore, MM-PBSA calculations were employed to evaluate the binding free energy of the complex (Table S4, ESI†).

Density functional theory (DFT) calculations were employed for evaluating thermodynamic feasibilities of reaction pathways.

Theoretical calculations were employed to support the sensing mechanism of the sensor toward Zn2+.

Constitutional, topological and molecular property descriptors for the QSAR models and molecular docking calculations were employed.

DFT calculations were employed to further investigate charge distributions and interactions within these compounds.

First principle calculations are employed to calculate the electronic structure and magnetic properties of transition-metal doped MoS2 considering the effects of defect/defect complex.

In the present work, ab initio quantum calculations are employed to calculate accurate proton binding energies for over 100 neutral interstellar molecules of which majority of the neutral molecules are protonated in more than one position.

Density functional theory calculations are employed to rationalize the invisible Fe atoms in STM images.

GCMC calculations are employed to obtain the hydrogen uptake at different thermodynamic conditions.

A reaction calorimeter coupled with first-principles calculations was employed to obtain enthalpies of formation for τ1 (andFeNi) and τ2 (Al10Fe3Ni) compounds.