Annual Reports in Computational Chemistry, Volume 16, provides timely and critical reviews of important topics in computational chemistry. Topics covered in this series 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. page_i 2. Title page - p. page_i 3. Table of Contents - p. page_i 4. Copyright - p. page_iv 5. Contributors - p. page_vii 6. Preface - p. page_ix 7. Section A: Quantum Chemistry – Methodology - p. page_xi 8. Chapter One: Quantization of Hamilton's equations and the classical phase space density - p. page_3 9. Chapter Two: Localized relativistic two-component methods for ground and excited state calculations - p. page_17 10. Section B: Quantum chemistry – Nuclear motion - p. page_37 11. Chapter Three: Molecular dynamics with nuclear quantum effects: Approximations to the quantum force - p. page_41 12. Section C: Molecular dynamics – Solvents - p. page_90 13. Chapter Four: Computational solvation dynamics: Implementation, application, and validation - p. page_93 14. Section D: Quantum chemistry – Applications - p. page_154 15. Chapter Five: Catalytic and autocatalytic chemical processes in the atmosphere - p. page_157
Annual Reports in Computational Chemistry, Volume 16, provides timely and critical reviews of important topics in computational chemistry. Topics covered in this series 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. page_i 2. Title page - p. page_i 3. Table of Contents - p. page_i 4. Copyright - p. page_iv 5. Contributors - p. page_vii 6. Preface - p. page_ix 7. Section A: Quantum Chemistry – Methodology - p. page_xi 8. Chapter One: Quantization of Hamilton's equations and the classical phase space density - p. page_3 9. Chapter Two: Localized relativistic two-component methods for ground and excited state calculations - p. page_17 10. Section B: Quantum chemistry – Nuclear motion - p. page_37 11. Chapter Three: Molecular dynamics with nuclear quantum effects: Approximations to the quantum force - p. page_41 12. Section C: Molecular dynamics – Solvents - p. page_90 13. Chapter Four: Computational solvation dynamics: Implementation, application, and validation - p. page_93 14. Section D: Quantum chemistry – Applications - p. page_154 15. Chapter Five: Catalytic and autocatalytic chemical processes in the atmosphere - p. page_157
