Sentence examples for structures calculations from inspiring English sources

However, since for large structures calculations in 3D become very inefficient, most of the standard implementations are only in 2D.

After optimization of the structures, calculations of the density of states, d-band center, electron charge transfer, and adsorption energies of the intermediates of oxygen reduction reaction were accomplished.

Accordingly, six types of fundamental granules are proposed based on the semantic, microscopic and macroscopic descriptions; their semantics, forms, structures, calculations and relationships are studied, and the granular hierarchical structure is achieved.

Density functional theory methods of electronic structures calculation was used for the study.

The electron structure calculations has been calculated by density functional theory (DFT).

Structure calculations for the distinctive cis and trans isomers were performed, and the structural origin of the stabilization of the relevant conformational potencies was mapped.

Completely de-novo spectra-to-structure calculations are yet impossible.

Two examples of electronic structure calculations are given.

The electronic structure calculations were preceded with an optimization of the carbon nanotube unit cell geometries.

The mentioned lack of knowledge can be successfully remedied by the first-principles electronic structure calculations.

Experimental measurements of absorption spectra can be used to benchmark band structure calculations.