Molecular Modeling
Molecular modeling (sometimes synonymous with computational chemistry) is the simulation, or modeling, of a collection of atoms and/or molecules in order to predict or derive properties of the system. Mostly we use Density Functional Theory
Books
Essentials of Computational Chemistry by Cramer. A thick book that covers many aspects of computational chemistry. Not too mathy. Good for a beginner.
Quantum Chemistry by Levine. One of the best books for the beginner to learn about computational and quantum chemistry. Has some math, but not overwhelming.
Quantum Chemistry: Fundamentals to Applications by Tamás Veszprémi, Miklós Fehér. An e-book available through WPI's library.
Handbook of Computational Chemistry An e-book available through WPI's library.
Quantum Chemistry of Solids An e-book available through WPI's library.
Web Resources
Computational Chemistry Database Lots of data for many molecules at several levels of theory.
Computational Chemistry List A great mailing list for discussion on computational chemistry.
