Sentence examples for base of density functional from inspiring English sources
In the present work, the electronic structures of single atom doped (B, N, Al and P) and codoped (B/N and Al/P) silicene monolayers are systematically examined on the base of density functional electronic calculations.
The data were used to characterize the distribution of unpaired spin density and the conformations of the methoxy substituents based on density functional theory calculations of C hyperfine tensors in the semiquinone of the geometry-optimized X-ray structure of the bc1 complex (Protein Data Bank entry 1PP9) with the highest available resolution.
A model for the RIE process design of metal oxide surfaces based on density functional theory-based total energy calculations has been developed.
The pore size distribution of 3dGR based on density functional theory (DFT) shows the pore size ranging from 2.3 40 nm.
In this paper, Rh doped SWCNT is introduced to investigate its adsorption properties towards typical gases of SF6 based on density functional theory (DFT) method.
To explain the above experimental findings, a series of calculations based on density functional theory (DFT) and frozen phonon approach have been performed.
Recent developments of theoretical methods based on density functional theory have enabled computational screening of catalysts, to achieve fundamental understanding of which catalyst is optimal for a certain reaction.
First, the bond order and Fukui functions of C5-PFK were calculated based on density functional theory, and the reactivity and stability of C5-PFK were revealed from a molecular viewpoint.
The results of a first-principles study based on density functional theory on the interaction of Melamine molecule with both defected and defect free graphene nanoribbons(GNRs) are reported.
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.
Moreover, the band structure of Ni2P was calculated based on density functional theory, together with the photo-electrochemical property, the detailed role of Ni2P for the H2 generation was revealed.
