Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists.
1. Cover image - p. i 2. Title page - p. ii 3. Table of Contents - p. iii 4. Copyright - p. iv 5. Contributors - p. vii 6. Preface - p. ix 7. Section A: Quantum Chemistry - p. x 8. Chapter One. Prediction of Thermochemical Properties Across the Periodic Table: A Review of the correlation consistent Composite Approach (ccCA) Strategies and Applications - p. 3 9. Chapter Two. The Impact of Larger Basis Sets and Explicitly Correlated Coupled Cluster Theory on the Feller–Peterson–Dixon Composite Method - p. 47 10. Section B: New Theories of Bonding - p. 78 11. Chapter Three. Recoupled Pair Bonding: Unifying the Theory of Valence for the Main Group Elements - p. 81 12. Section C: Geochemistry - p. 113 13. Chapter Four. Computational Isotope Geochemistry - p. 117 14. Section D: Nanoparticles - p. 156 15. Chapter Five. Computer Simulation and Modeling Techniques in the Study of Nanoparticle-Membrane Interactions - p. 159 16. Subject Index - p. 201 17. Cumulative Index - p. 205
Annual Reports in Computational Chemistry provides timely and critical reviews of important topics in computational chemistry as applied to all chemical disciplines. Topics covered include quantum chemistry, molecular mechanics, force fields, chemical education, and applications in academic and industrial settings. Focusing on the most recent literature and advances in the field, each article covers a specific topic of importance to computational chemists.
1. Cover image - p. i 2. Title page - p. ii 3. Table of Contents - p. iii 4. Copyright - p. iv 5. Contributors - p. vii 6. Preface - p. ix 7. Section A: Quantum Chemistry - p. x 8. Chapter One. Prediction of Thermochemical Properties Across the Periodic Table: A Review of the correlation consistent Composite Approach (ccCA) Strategies and Applications - p. 3 9. Chapter Two. The Impact of Larger Basis Sets and Explicitly Correlated Coupled Cluster Theory on the Feller–Peterson–Dixon Composite Method - p. 47 10. Section B: New Theories of Bonding - p. 78 11. Chapter Three. Recoupled Pair Bonding: Unifying the Theory of Valence for the Main Group Elements - p. 81 12. Section C: Geochemistry - p. 113 13. Chapter Four. Computational Isotope Geochemistry - p. 117 14. Section D: Nanoparticles - p. 156 15. Chapter Five. Computer Simulation and Modeling Techniques in the Study of Nanoparticle-Membrane Interactions - p. 159 16. Subject Index - p. 201 17. Cumulative Index - p. 205
