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Introduction to Molecular Mechanics by C. David Sherrill(PDF 43p)
This note covers the following topics: Stretching Interactions, The Force-Field, Stretch Energy, Bend Energy, Torsional Energy, van der Waals Energy, Electrostatic Energy, Fitting Atomic Charges, The Fluctuating Charge Model, Other Polarizable Models, Parameterizing the Force Fields and Heats of Formation.
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 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