Sentence examples for basis of theoretical calculation from inspiring English sources

The plausible mechanism of these cross-coupling reactions was proposed on the basis of theoretical calculation utilising density functional theory (DFT).

The conceivable mechanism was proposed on the basis of theoretical calculations.

The electronic absorption properties of them were investigated on the basis of theoretical calculations (TD-DFT).

Finally, the effectiveness of the ASIC preamplifier for the MSEE sensor probe is evaluated on the basis of theoretical calculations of LF standard electromagnetic waves.

The relation between the electronic states and hole conductivity was discussed on the basis of theoretical calculations.

Experimental results are analyzed on the basis of theoretical calculations, which allow to derive suitable interpretations of spectral data.

Photoluminescence, excited photoluminescence, and photocurrent measurements are discussed on the basis of theoretical calculations of the quantified levels in nc-Si.

On the basis of theoretical calculations, this behaviour can be related to the ca. 143° core angle of 3,4-disubstituted thiophenes.

However, their energy levels derived from the onset of electrochemical potential in thin solid films exhibit significant differences, which are considered to be due to the branched molecular frameworks on the basis of theoretical calculations.

Their photophysical properties including absorption and one-photon excited fluorescence, two-photon absorption (TPA) and optical power limiting (OPL) were further investigated systematically and interpreted on the basis of theoretical calculations (TD-DFT).

The results reveal that the complexes possess much larger third-order nonlinear susceptibility and two-photon absorption cross sections than that of its free ligand L in the near IR region, especially for complex 2. The photophysical properties of them were investigated and interpreted on the basis of theoretical calculations (TD-DFT).