Sentence examples for solid state calculations from inspiring English sources

This method provides a more efficient algorithm to integrate periodic functions of the wave vector in solid state calculations.

Solid state calculations of the lattice energies and the crystal structures of I, II, IIIa, IIIb and IV were carried out using the GRACE package [3].

In the following description of the solid state calculations a 'molecular' or 'gas phase' calculation refers to a DFT-D calculation of a single molecule in a unit cell which is large enough that a molecule does not interact with images of itself.

Crystallography: The Blue Obelisk software supports the bi-directional processing of crystal structure files (CIF) and also solid-state calculations such as plane-waves with periodic boundary conditions.

It is mentioned in the original publication that quantum-mechanical calculations on the molecule in vacuum had indeed favoured the geometry consistent with our solid-state calculations and contradicting the published structure.

For example a solid-state calculation has relatively little in common with the textual report of a chemical synthesis.

The first-principles solid state electronic structure calculations used here are similar to those reported in our previous work on Ba2In2O5 and in related studies and were all performed within the CASTEP code.

Because the model for these calculations is solid state (the amyloids are not soluble), no solvation energies have been calculated.

These files cover a wider range of chemistry than the Croft and Rzepa contributions, as many of them use plane-wave calculations on solid state problems.

In this paper, we reconsider the published experimental data (PXRD and C SS-NMR), together with some additional geometry optimizations and solid-state NMR calculations based on dispersion-corrected density functional theory (DFT-D) calculations.

Factorial design has been applied as a multivariate technique to analyze the effect of wave function and layer selection on solid state 13C and 15N chemical shifts calculations.