ABSTRACT

Molecular modeling is becoming an increasingly important part of chemical research and education as computers become faster and programs become easier to use. The results, however, have not become easier to understand. Addressing the need for a "workshop-oriented" book, Molecular Modeling Basics provides the fundamental theory needed to understand

chapter 1|24 pages

The potential energy surface

chapter 2|52 pages

Calculating the energy

chapter 3|26 pages

Molecular properties and

chapter 4|36 pages

Illustrating the concepts

chapter 5|28 pages

The details of the calculations