Sentence examples for model chemistry from inspiring English sources

The calculations are based on density functional theory using a specially tailored model chemistry.

The molecular structure for the rutin molecule has been determined by using the M05-2X/3-21G(d) model chemistry.

The ultraviolet spectrum (UV-Vis) of the rutin molecule was calculated with TDDFT using the M05-2X/6-31+G d,p) model chemistry.

Figure 3 HOMO and LUMO of the rutin molecule calculated with the M05-2X/6-31+G d,p) model chemistry.

The calculated values are compared with the available experimental data for this molecule as a means of validation of the used model chemistry.

Thus, it is expected that the model chemistry used in this work can reproduce the experimental spectrum of the rutin molecule with a certain degree of accuracy.

In this work, the M05-2X/3-21G(d) M05-2X/6-31+G d+G(d,p) model chemistries have been applied to the study of a molecule which is potentially useful for water cleaning and purification.

The model chemistries investigated are constructed as homo- and heterolevels involving possibly different RHF and MP2 calculations for the geometry and the energy.

Such calculations are feasible only for small model chemistries and are severely restricted by the computational cost associated with the study of larger molecules.

Hypergraphs are well suited for modeling chemistry, because they make the relationship between all molecules involved in a reaction explicit.

It allows anyone to search, convert, analyze, or store data from molecular modeling, chemistry, solid-state materials, biochemistry, or related areas.