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