Software Able to Assist Electrochemistry

Abstract

The first part of Chapter 3 introduces the reader to the digital simulation of electrochemical responses with a twofold educational and scientific/research purpose. The reader who is approaching the subject of electrochemistry for the first time should benefit from the basic equations that are the basis of a rational understanding of the matter as well as from ‘seeing in action’ the link between theoretical and experimental parameters through the accurate reproduction of the shapes of electrochemical responses. This also means taking advantage of an efficient acquisition of thermodynamic and kinetic parameters of the electrode mechanisms under study.The second part of Chapter 3 deals with the ability to predict the standard potentials for a given molecule in solution phase, also identifying the electronic features that more deeply affect the redox potential. Such an aspect could help researchers in the proper tuning of the redox properties of molecules for selected applications. A wide overview is given of the performances of more or less sophisticated theoretical approaches to the evaluation of standard potentials.