Sentence examples for by the first principles from inspiring English sources

The spin orbit couplings (SOCs) of hydrogenated and fluorinated graphenes are calculated by the first principles method.

The valence band and conduction band offsets determined by the first principles calculations agreed with the empirical results to within 0.5 eV.

In the composite electrode, the NiCo2O4 exhibits metallic properties, which is verified by the first principles calculation, and is responsible for the high conductivity of the composite electrode.

Given these findings, a reconsideration of the TCR-peptide-MHC structural database shows that not only have the answers been there all along but also they were predictable by the first principles of physical chemistry.

The incorporation of the interfacial PVD films enhanced the adhesion between Pt and graphite; rather than interfacial separation taking place, the bonds in graphite were broken (graphite decohesion) as confirmed by the first principles calculations.

The effect of the strain in the z-direction on the electronic properties and band-gap of graphene monoxide (GMO) nano-sheet was investigated by the first principles calculations.

The stability of twin graphene is carefully verified by both the first principles calculations and the molecular dynamics simulations.

The discontinuity spacing density function is theoretically found by applying the first principles of the Maximum Entropy Theory.

By using the first principles calculations in the framework of the density functional theory, a new quasi-planer semiconductor material, namely Magnesium Carbide Monolayer (Mg2C) is predicted.

We investigated a variation effect on the insecticide activity of DDT analogues by using the first principles electronic structure calculations and the neural network analysis.

The model bank is generated by linearizing the first principles model across a carefully designed trajectory based on its capability of multi-step ahead prediction.