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Theoretical Chemistry by Jack Simons
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.
Author(s): Jack Simons, University of Utah
NA Pages 
This guide is meant to provide easy access for chemistry students to develop necessary mathematical skills in a concise, at-hand fashion. It relates key mathematical concepts that commonly are applied in chemistry, in algebra, calculus, and statistical methods. The book presents mathematics as fundamental to solving problems in chemistry and for grasping more sophisticated ideas in physical chemistry, quantum mechanics, and molecular simulations. It is focused on enhancing the student's ability to apply mathematical tools in both theoretical and experimental contexts in chemistry.
Author(s): Allan Cunningham and Rory Whelan
119 Pages
Introduction to Molecular Mechanics by C. David Sherrill
This lecture note highlights molecular mechanics as a computational chemistry approach to the modeling of molecular systems. The fundamental concepts included are: force fields, stretching, bending, and torsional energies. It explains the different components of energy, including van der Waals interactions and electrostatic forces, and goes further to describe factors through which they were used in predicting molecular behavior. Sherrill has also covered challenges in fitting atomic charges and how to parameterize force fields. Consequently, there is an in-depth overview of the computational methods used for simulating molecular structures and reactions.
Author(s): C. David Sherrill
43 Pages