A Chemistry Educator's Guide to Molecular Modeling By Robert R. Gotwals, Jr. and Shawn C. Sendlinger Copyright 2007 All Rights Reserved

Section I: Technologies

• Chapter 1: Introduction to Computational Science
• Chapter 2: Introduction to Molecular Modeling
• Chapter 3: A Computational Analogy
• Chapter 4: Basis Sets
• Chapter 5: Mathematics
• Chapter 6: Molecular Mechanics
• Chapter 7: Ab Initio Methods
• Chapter 8: Semi-Empirical Methods
• Chapter 9: Density Functional Theory

Section II: Techniques

• Chapter 10: Basic Molecular Modeling
• Chapter 11: Single Point Energies and Geometry Optimizations
• Chapter 12: Calculating Molecular Properties
• Chapter 13: Calculating IR and UV/Vis Spectra
• Chapter 14: Transition States
• Chapter 15: Thermochemistry
• Chapter 16: Applications of Molecular Modeling to Other Disciplines

Section III: Tools

• Chapter 17: Overview of Computational Chemistry Software
• Chapter 18: Gaussian
• Chapter 19: GAMESS
• Chapter 20: MOPAC
• Chapter 21: Web-based Tools
• Chapter 22: Integrating Computational Chemistry into existing activities
• Chapter 23: Computational Chemistry Research Projects

Copyright © 2008 The North Carolina School of Science and Mathematics. All rights reserved. Funding provided by the Burroughs Wellcome Fund and the North Carolina Science, Mathematics, and Technology Education Center. Additional funding and support provided by Shodor, the National Science Foundation, and the National Science Digital Library.