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Lecture notes on theoretical chemistry
This lecture note set deals with basic issues in theoretical chemistry, such as specific gravity, chemical nomenclature, atomic structure, and chemical bonding. The set focuses on fundamental concepts in molecular chemistry, such as chemical equations, the periodic law, and behavior of gases. The purpose is to develop a robust understanding of the core topics from which deeper study is pursued in theoretical chemistry, serving as an introduction for students at all levels.
Author(s): Ferdinand Gerhard Wiechmann
NA 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
