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

We demonstrate the redox potential calculation relative to the normal hydrogen electrode (NHE) in nonaqueous solution using a density functional theory-based molecular dynamics (DFT-MD) simulation. The calculation of the NHE in nonaqueous solution consists of two processes: the first step is the equilibrated simulation for a proton in nonaqueous solution to determine the space for inserting a proton in solution, and the second step is the thermodynamic integration method to calculate the solvation energy of the proton in the nonaqueous solution. In this work, we apply the method for a cation and an anion, i.e., copper(ii)/copper(i) and iodine/iodide in acetonitrile solution, and show that the errors in the calculated redox potential from experiments are within 0.21 V.

physical chemistry chemical physics/pccp. physical chemistry chemical physics

A method to calculate redox potentials relative to the normal hydrogen electrode in nonaqueous solution by using density functional theory-based molecular dynamics