Optimized geometries of orthocarborane-based model compounds calculated using DFT ... The optimized geometries for the calculated molecules are shown in figure 3.

... model the rough electronic structure, following optimization of the geometries of the carborane-indole model clusters (figure 1). The model clusters used ...

The data are generalized demonstrate the versatile application of materials based on boron cluster anions and carboranes in various fields. View.

Oct 17, 2020 · Our aim in this paper is to conduct comprehensive research based on the Density Functional Theory (DFT) on the potential of metallofullerenes as ...

PDF | We present a linear-scaling method based on the use of density-functional theory (DFT) for the system-wide optimization of x-ray structural.

UV-Visible spectra of compounds 3-6 with electron-donating substituents are generally red-shifted and of greater intensities than the benzene analogues PhX ( ...

Aug 28, 2022 · The methodology presented here is based on the experimental toxicity from a set of carbamates and the subsequent calculation of their molecular ...

This thesis describes research carried out on compounds containing icosahedral carborane moieties (ortho/meta/para-CB10H10C-), investigating their ...