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 Tools annual

Global: Zendy Free Plan

Global: Zendy Tools monthly

Global: Zendy Plus monthly

Transition energies for a ketocyanine dye and its complexes with Li+ and Mg2+ ions with an implicit solvent have been studied. Molecular Dynamics simulations have been used to prepare structures of the dye in acetonitrle solution of lithium or magnesium perchlorate. TDDFT methodology has been used to calculate the transition energies for dye and dye-ion complexes solvated by an increasing number of acetonitrile molecules. Results have been compared to the predictions of the continuous solvation model. Evolution of the spectrum with the number of explicit solvent molecules has been observed and the solvent-induced shifts have been determined. It has been found that the explicit solvation model may predict sequence of transitions and their parentage different than that resulting from implicit solvation. Effect of the perchlorate counterion for the dye-cation spectrum has been also analyzed.

TDDFT study of absorption spectrum of ketocyanine dye complexes with metal ions: explicit solvent model