Essentials of computational chemistry : theories and models | WorldCat.org (original) (raw)
What are Theory, Computation, and Modeling?
Molecular Mechanics
Simulations of Molecular Ensembles
Foundations of Molecular Orbital Theory
Semiempirical Implementations of Molecular Orbital Theory
Ab Initio Implementations of Hartree-Fock Molecular Orbital Theory
Including Electron Correlation in Molecular Orbital Theory
Density Functional Theory
Charge Distribution and Spectroscopic Properties
Thermodynamic Properties
Implicit Models for Condensed Phases
Explicit Models for Condensed Phases
Hybrid Quantal/Classical Models
Excited Electronic States
Adiabatic Reaction Dynamics
Appendix A: Acronym Glossary
Appendix B: Symmetry and Group Theory
Appendix C: Spin Algebra
Appendix D: Orbital Localization