Computational quantum mechanics: An underutilized tool in thermodynamics

Abstract

In this paper, we highlight the various ways computational quantum mechanics (QM) can be used in applied thermodynamics. We start with the most rigorous procedures of calculating the interactions between molecules that can then be used in simulation and progress, in steps, to less rigorous but easily used methods, including the very successful continuum solvation models. © 2007 IUPAC.