Sentence examples for the computational calculations from inspiring English sources

The computational calculations showed that the calculated frequencies of the νOH vibrations of compounds 8a-l (3335 and 3345 cm-1) were higher than that of the experimental spectra, where these vibrations appeared as very broad and weak absorptions.

Despite the computational calculations in that folded facade, Williams emphasized that "we started out from the interior and worked our way out, as we always do".

The computational calculations revealed the formation of host guest complex driven by π π stacking interactions.

The computational calculations supported the importance of the uncoordinated OH groups present in the ligand moiety of the complex for the oxidation of Cr3+ to Cr4+.

B.S. conceived the project; L.-B.D., J.D.R., and B.S. designed the experiments; L.-B.D., J.D.K., D.K., N.W., and Y. Deng performed the experiments; L.-B.D., J.D.K., D.K., N.W., Y. Deng, Y.H., Y. Duan, and B.S. analyzed the results; C.Q.H. and K.N.H. performed the computational calculations; and L.-B.D., J.D.R., and B.S. wrote the manuscript with inputs from all co-authors.

Compared with the original 2M search points, less than half of the computational calculations are required by our method in the worst casea.

ANSYS ICEM CFD and ANSYS CFX are used for the grid generation and the computational calculation.

Sensitivity of refractive index of the hybrid nanoparticles array was obtained by the computational calculation and experimental detection.

For the computational calculation, the longitudinal acoustic mode (LAM) frequency of silk systems having three different c-axis dimensions were calculated.

The computational calculation on Aza-BODIPY 5 and 6 was performed, which reveals that electron density transfers from ferrocene (donor) to azabodipy (acceptor) core and the photophysical properties are in good agreement with the computational data.

Table 5 Mulliken charges and Fukui function for 6 as electrophilicity theoretical descriptors   Mulliken charges Fukui function C9 0.447 0.019 C18 0.447 0.019 C19 0.467 0.030 C20 0.356 0.027 Table 5 shows the results for computational calculations: Mulliken charges and Fukui function in each carbon atom of the cyclic aminal 6.