Sentence examples for levels of theory from inspiring English sources

Zn-containing structures were also optimized with larger basis sets and higher levels of theory [31].

Initial approximations based on approximate methods are refined using much higher levels of theory.

The values are summarized in Table 2calculated at two levels of theory.

The chosen levels of theory showed a good agreement with experimental data.

The adsorption of alkanes in a protonated zeolite has been investigated at different levels of theory.

Anisotropic terms are often recovered satisfactorily at modest levels of theory.

Currently, reliable computational methods are being pursued to meet this challenge, but the accuracy of calculations based on low levels of theory is not satisfactory and calculations based on high levels of theory are often too costly.

Thus, using a low-cost DFT calculation to obtain molecular descriptors, NCIs by higher levels of theory can be achieved.

In this study, we compute the relative energies at 51 conformations for a trialanine tetrapeptide at different levels of theory.

Further, this approach could be applicable to a wider range of molecular systems than could be determined directly using higher levels of theory.

Modern tools for computational chemistry allow the calculation of a wide range of properties of all sorts of molecules applying various levels of theory.