مبانی شیمی محاسباتی ۲۰۱۳
Essentials of Computational Chemistry 2013

1. Cover

2. Contents

3. Title Page

4. Copyright

5. Dedication

6. Preface to the First Edition

7. Preface to the Second Edition

8. Acknowledgments

1 What are Theory, Computation, and Modeling?

2 Molecular Mechanics

3 Simulations of Molecular Ensembles

4 Foundations of Molecular Orbital Theory

5 Semiempirical Implementations of Molecular Orbital Theory

6 Ab Initio Implementations of Hartree-Fock Molecular Orbital Theory

7 Including Electron Correlation in Molecular Orbital Theory

8 Density Functional Theory

9 Charge Distribution and Spectroscopic Properties

10 Thermodynamic Properties

11 Implicit Models for Condensed Phases

12 Explicit Models for Condensed Phases

13 Hybrid Quantal/Classical Models

14 Excited Electronic States

15 Adiabatic Reaction Dynamics

24. Appendix A Acronym Glossary

25. Appendix B Symmetry and Group Theory

26. Appendix C Spin Algebra

27. Appendix D Orbital Localization

28. Index