The Contribution of Density Functional Theory to the Atomistic Knowledge of Electrochromic Processes

The Contribution of Density Functional Theory to the Atomistic Knowledge of Electrochromic Processes

In this review, we provide a brief overview of the contribution that computational studies can offer to the elucidation of the electronic mechanisms responsible for the electrochromism phenomenon, through the use of the density functional theory (DFT) and its time-dependent formulation (TDDFT). Alth...

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Bibliographic Details
Main Authors: Bruna Clara De Simone, Marta Erminia Alberto, Tiziana Marino, Nino Russo, Marirosa Toscano
Format: Article
Language:English
Published: MDPI AG 2021-09-01
Series:Molecules
Subjects:
DFT
TDDFT
electrochromic systems
redox potentials
excitation energies
Online Access:https://www.mdpi.com/1420-3049/26/19/5793

Internet

https://www.mdpi.com/1420-3049/26/19/5793

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