Sentence examples for theory calculation from inspiring English sources

Density functional theory calculation of aCNT and CuO-aCNT hybrid model has been employed to calculate the work function and hence to estimate the field enhancement factor.

Density functional theory calculation shows that BMO is a direct band gap semiconductor.

Density functional theory calculation results revealed that the distance between two aldehyde groups is 1.3 nm.

Density functional theory calculation (B3LYP/6-31G* B3LYP/6-31G*e derivatives coffirmed the experimentally observed trend.

To confirm this hypothesis, single crystal analysis and density functional theory calculation were carried out.

Finally, we gained more insight into its electronic properties through density functional theory calculation.

Their molecular structures were confirmed and analyzed by single crystal analysis and density functional theory calculation.

Their optical, photovoltaic, theory calculation and electrochemical performances in dye-sensitized solar cells were investigated.

The reduction of dark noise was quite in agreement with the coincidence theory calculation.

Such mixed valence states of Cu atoms were also examined by density functional theory calculation.

Subsequent density function theory calculation fully supports the chemical stability of the new ternary compound.