Sentence examples for charges calculation from inspiring English sources

X-ray diffraction (XRD), field emission-scanning electron microscopy (FESEM), energy dispersive X-ray spectroscopy (EDS), atomic force microscopy (AFM) analysis and voltammetric charges calculation were performed to explore the surface properties of the coating.

In summary, our study explored the effect of the partial charge calculation method on docking accuracy calculated using AutoDock 4 software.

Selection and calculation of QM charges The QM charge calculation approach B3LYP/6-311G/NPA waselecteded for calculating the QM charges used as inputs for the EEM parameterization.

Based on the Voronoi diagram, the explosive charge mass of a blasthole can be easily calculated by the volume formula of charge calculation.

For each molecule from the training set, six sets of QM charges were calculated via the above-mentioned six QM charge calculation approaches.

Thus, a "sharper" electrostatic potential is present using the PM6 method for calculating partial charges (Figure 2) as compared to the Gasteiger charge calculation method.

A novel state-of-charge calculation approach is developed accordingly.

A polarisable charge calculation method is essential for a transferable reactive force-field method.

In the Bader charge calculation of "Co44Al136", sites that are more charge-rich prefer Ni to Fe.

The FAQs clarified that the multiplier used in the IMCC charge calculation may be updated weekly rather than daily.

This result also demonstrates partial charge transfer from Ti-3d to the O-2p orbitals, which is further supported by the result of Bader charge calculation (Table 1).