Sentence examples for calculations employed to from inspiring English sources

In this study, density functional theory (DFT) calculations, employed to investigate O2 adsorption on the Pd and Pd-Hg alloy surfaces, suggested O2 adsorption can occur via either a superoxo or a peroxo pathway and that when Hg is alloyed to Pd there are more surface adsorbed superoxo groups compared to adsorption on a monometallic Pd surface.

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.

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

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.

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

Theoretical calculations were employed to understand the sensing mechanism of the sensors towards Cu2+.

First-principles calculations were employed to reveal molecular interactions of glucose molecule with GelMA Ni-RGO.

Ab initio calculations were employed to reveal molecular interactions of glucose with Ni-NPs/rGO.

DFT calculations were employed to investigate the adsorption of an ethyl acetylene molecule on the exterior resurface of AlNNT.