Theoretical Chemistry by Jack Simons

Overview & Synopsis

It
describes in detail the role of theory in chemistry. Key concepts covered
include chemical kinetics, oxidation numbers, electronegativity, and application
of various theoretical methods like quantum dynamics and classical Newtonian
dynamics. This note also underlines the importance of an interface between the
laboratory and theory inasmuch as experimental measurements interact with the
theoretical models. It discusses advanced topics such as mixed classical and
quantum dynamics, the Car-Parrinello method, and their applications to large
biomolecules and polymers, giving insight into the scope and methods used in
modern theoretical chemistry.