Annual Reports in Computational Chemistry, Volume 18 in this important serial, highlights new advances in the field, with this new volume presenting interesting chapters on a variety of timely topics, including Atomistic modelling of surface plasmon resonances, Recent Advances in Solvation Modelling Applications: Chemical Properties, Reaction Mechanisms and Catalysis, Entropy considerations in catalysis, High level computational chemistry methods, and Computational Organofluorine chemistry.
1. Cover image - p. i 2. Title page - p. ii 3. Table of Contents - p. iii 4. Copyright - p. iii 5. Contributors - p. iii 6. Preface - p. ix 7. Section A - p. xi 8. Section A: Quantum Chemistry – Methodology - p. xi 9. Chapter One: Assessing entropy for catalytic processes at complex reactive interfaces - p. 3 10. Chapter Two: Recent advances in solvation modeling applications: Chemical properties, reaction mechanisms and catalysis - p. 62 11. Chapter Three: Quantum mechanical thermochemical predictions 100 years after the Schrödinger equation - p. 123 12. Section B - p. 166 13. Section B: Quantum Chemistry – Applications - p. 166 14. Chapter Four: Thermodynamic properties of high energy amine borane adducts - p. 182
Annual Reports in Computational Chemistry, Volume 18 in this important serial, highlights new advances in the field, with this new volume presenting interesting chapters on a variety of timely topics, including Atomistic modelling of surface plasmon resonances, Recent Advances in Solvation Modelling Applications: Chemical Properties, Reaction Mechanisms and Catalysis, Entropy considerations in catalysis, High level computational chemistry methods, and Computational Organofluorine chemistry.
1. Cover image - p. i 2. Title page - p. ii 3. Table of Contents - p. iii 4. Copyright - p. iii 5. Contributors - p. iii 6. Preface - p. ix 7. Section A - p. xi 8. Section A: Quantum Chemistry – Methodology - p. xi 9. Chapter One: Assessing entropy for catalytic processes at complex reactive interfaces - p. 3 10. Chapter Two: Recent advances in solvation modeling applications: Chemical properties, reaction mechanisms and catalysis - p. 62 11. Chapter Three: Quantum mechanical thermochemical predictions 100 years after the Schrödinger equation - p. 123 12. Section B - p. 166 13. Section B: Quantum Chemistry – Applications - p. 166 14. Chapter Four: Thermodynamic properties of high energy amine borane adducts - p. 182
