Sentence examples for electronic calculations from inspiring English sources

The lattice energies of the four methyl paraben structures have been calculated with a range of methods based on ab initio electronic calculations on either the crystal or single molecule.

In the present research paper, we have performed spin polarized electronic calculations.

Spin polarized electronic calculations show that studied compounds are metallic ferromagnets with high spin polarization in which mainly 4f-electrons of Tm are taking part.

Recently, electronic calculations have demonstrated that a single-layer or few layers of BAs and AlN exhibit a graphite-like structure with interesting electronic properties.

This approach, however, is not efficient in the sense that a large number of randomly-selected structures are necessary to reliably predict average properties, which implies a large set of computationally-demanding electronic calculations.

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.

Generalized gradient approximation is used for structural study, whereas local spin density approximation is used for electronic calculation.

To test the proposed algorithm, we employ it in the electronic calculation of 3-dimensional GaN/Al0.2Ga0.8N quantum dot structure.

A simpler score, FIB-4, seems to be of similar accuracy but it still requires clinicians to carry out some form of electronic calculation.

These results on electron-acceptor materials complement the electronic structure calculations of over one million electron-donor materials publicly available through our website.

In ab-initio molecular dynamics, the forces for the system are calculated using full electronic structure calculations, avoiding the need to develop parameters a prior.