English (United Kingdom)

https://curated-unify.zendy.io/wp-json/zendy-region/v1/featured_content/oa?rat=en

https://curated-unify.zendy.io/wp-json/zendy-region/v1/highlighted_journal/

Global: Zendy Plus annual

Presents the access of premium content as premium feature

Premium Content

Presents the keyphrase highlighting as premium feature

Keyphrase Highlighting

Presents the summarisation as premium feature

Summarisation

Insights

Presents the pdf analysis as premium feature

PDF Analysis

Presents the zaia usage as premium feature

ZAIA

Global: Zendy Plus monthly

Global: Zendy Tools annual

Global: Zendy Tools monthly

Global: Zendy Free Plan

In this work, the B23N23 nano-cone has been investigated using the DFT exchange-correlation functional of theory by electron paramagnetic resonance of EPR2 and EPR3 basis sets. The results of ab initio and QM/MM calculations of NMR chemical shift values of iso, aniso, ,  and · parameters of with GIAO and CSGT approximations of B23N23 have been obtained. The relative energies have been compared between EPR2 and EPR3methods. Also, Atoms charge transfers have considered to full alternation B and N atoms in B23N23 nano-cone. The stability of B23N23 was confirmed in a theoretical work based on a combination of density functional theory and the temperature effect on stability have been studied. The results, obtained of EPR2 andEPR3 levels with both of approximation were excellent in agreement.

Density Functional Theory and QM/MM Illustration of the Behavior of B23N23 nano-cone: EPR & NMR Investigation