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Advanced Theoretical Chemistry by Jack Simons
Advanced text on Jack Simons' book deals with the concepts and applications of theoretical chemistry. It deals with foundational quantum mechanics, model problems, and characterization of energy surfaces. The book also discusses the practical tools and methods used in theoretical chemistry, like quantum dynamics, statistical mechanics, and chemical dynamics. It primarily focuses on the computational techniques that support both theoretical research in chemistry and discuss topics such as electronic structure, chemical kinetics, relationship between the theory and experimental data.
Author(s): Jack Simons, University of Utah
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
