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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 
Lecture note on Physical Chemistry and Theoretical Chemistry
This lecture note explains fundamental concepts in quantum mechanics and theoretical chemistry, particularly focusing on the electronic structure of atoms and molecules. The document explores main topics such as many-electron systems, quantum mechanical models, and their implications in understanding molecular behavior. It provides a theoretical framework essential for computational chemistry, aiming to bridge the gap between theoretical and experimental chemistry. Topics discussed include the nature of electronic structure, atomic and molecular orbitals, and quantum mechanics' role in chemical reactions, forming the foundation of computational chemistry approaches.
Author(s): Peter G.Szalay, Eotvos Lorand University
123 Pages
Theoretical Chemistry I Quantum Mechanics
This is an all-inclusive PDF note on an introduction to quantum mechanics in theoretical chemistry. Major concepts introduced are wave mechanics, quantum dynamics, and angular momentum. The material under study includes approximation methods and symmetry in quantum mechanics, which forms the key for molecular behavior. The theory of chemical bonding, scattering theory, and relativistic quantum mechanics were also considered. This note provides students with a comprehensive exposure to the role that quantum mechanics plays in the explanation of chemical phenomena and provides a foundation for more sophisticated theoretical studies in chemistry.
Author(s): Axel Grob
166 Pages