Eletroquímica computacional - princípios e diretrizes para utilização

Mauro Chierici Lopes
2013 Química Nova  
Recebido em 12/3/13; aceito em 14/6/13; publicado na web em 9/8/13 COMPUTATIONAL ELECTROCHEMISTRY -PRINCIPLES AND GUIDELINES FOR USE. In this paper, a detailed guide for the application of computational electrochemistry is presented. The basic framework of the electrochemical models and their computational solutions are described. We highlighted that the availability of commercial software allows application of the technique by experimentalists with minimal mathematical and computational
more » ... se. The most used packages are indicated. Simulations of typical examples are presented and some references cited to illustrate the wide applicability of computational electrochemistry.
doi:10.1590/s0100-40422013000900024 fatcat:tkxvbflkybdp5bhegk2komtssq