Computational chemistry: introduction to the theory and applications of molecular and quantum mechanics
Abstract
1: An outline of what computational chemistry is all about. 1.1. What you can do with computational chemistry. 1.2. The tools of computational chemistry. 1.3. Putting it all together. 1.4. The philosophy of computational chemistry. 1.5. Summary of Chapter 1. References. 2: The concept of the potential energy surface. 2.1. Perspective. 2.2. Stationary points. 2.3. The Born-Oppenheimer approximation. 2.4. Geometry optimization. 2.5. Stationary...
Paper Details
Title
Computational chemistry: introduction to the theory and applications of molecular and quantum mechanics
Published Date
Mar 1, 2004
Journal
Volume
41
Issue
07
Pages
41 - 4056
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