Computational Chemistry of Catalytic Biomass Conversion

Abstract

This chapter contains an introduction to the fundamental principles underlying modern computational chemistry methods and their application in the field of the modeling of chemocatalytic biomass conversion. In the methods part, the basics and limitations of wavefunction-based methods and density functional theory (DFT) approaches as well as the classic and ab initio molecular dynamic methodologies are discussed. Their usefulness when applied to practical problems of catalytic biomass valorization is then illustrated by recent mechanistic studies. The important conclusion is that, with such state-of-the-art methods, we can answer increasingly complex questions relevant to the valorization of cellulosic biomass.