Hungarian Quantum Chemistry Part B – Contemporary Research, Volume 94 in the Advances in Quantum Chemistry series, highlights current directions and state-of-the-art contributions of Hungarian scientists to modern quantum chemistry. This volume brings together authoritative chapters written by leading researchers, showcasing theoretical developments, methodological advances, and computational approaches that shape contemporary molecular science. Chapters in this release address the joint use of experimental, empirical, and computed spectroscopic data; first-principles dynamics of fundamental chemical reactions; and the evolution of quantum chemical concepts from electron pairs to complex biomolecular systems.
Additional contributions examine the electronic and geometric properties of carbon-based structures, tensor network methods and quantum information theory for strongly correlated molecular systems, and advances in density functional theory, including excited states and information-theoretic perspectives. Finally, readers will find chapters that explore QM/MM free energy calculations for enzyme catalysis, modern approaches to electron correlation theory, conceptual frameworks connecting electronegativity to universal potential energy curves, and theoretical modeling of molecular polaritons.
1. Title of Book - p. i 2. Cover image - p. i 3. Title page - p. ii 4. Table of Contents - p. iii 5. Editorial Board Members - p. iii 6. Copyright - p. iv 7. Contributors - p. ix 8. Chapter One: Past, present, and future of joint utilization of experimental, empirical, and computed spectroscopic data: Challenges, advantages, and recommendations - p. 1 9. Chapter Two: First-principles dynamics and mechanisms of fundamental chemical reactions - p. 43 10. Chapter Three: From electron pairs to biomolecules - p. 81 11. Chapter Four: Study of electronic, topologic and geometric properties of carbon and related structures - p. 97 12. Chapter Five: Tensor network state methods and quantum information theory for strongly correlated molecular systems - p. 115 13. Chapter Six: Density functional theory: Preliminaries, extensions to excited states, statistical and information concepts - p. 153 14. Chapter Seven: QM/MM free energy calculations for enzyme catalytic reactions - p. 177 15. Chapter Eight: Spin-unrestricted geminals as reference states in electron correlation theory - p. 197 16. Chapter Nine: Conceptual Ruedenberg theory: From electronegativity to universal potential energy curve - p. 221 17. Chapter Ten: Contributions to the theoretical modeling and understanding of molecular polaritons - p. 279 18. Epilogue - p. 318 19. Index - p. 321
Hungarian Quantum Chemistry Part B – Contemporary Research, Volume 94 in the Advances in Quantum Chemistry series, highlights current directions and state-of-the-art contributions of Hungarian scientists to modern quantum chemistry. This volume brings together authoritative chapters written by leading researchers, showcasing theoretical developments, methodological advances, and computational approaches that shape contemporary molecular science. Chapters in this release address the joint use of experimental, empirical, and computed spectroscopic data; first-principles dynamics of fundamental chemical reactions; and the evolution of quantum chemical concepts from electron pairs to complex biomolecular systems.
Additional contributions examine the electronic and geometric properties of carbon-based structures, tensor network methods and quantum information theory for strongly correlated molecular systems, and advances in density functional theory, including excited states and information-theoretic perspectives. Finally, readers will find chapters that explore QM/MM free energy calculations for enzyme catalysis, modern approaches to electron correlation theory, conceptual frameworks connecting electronegativity to universal potential energy curves, and theoretical modeling of molecular polaritons.
1. Title of Book - p. i 2. Cover image - p. i 3. Title page - p. ii 4. Table of Contents - p. iii 5. Editorial Board Members - p. iii 6. Copyright - p. iv 7. Contributors - p. ix 8. Chapter One: Past, present, and future of joint utilization of experimental, empirical, and computed spectroscopic data: Challenges, advantages, and recommendations - p. 1 9. Chapter Two: First-principles dynamics and mechanisms of fundamental chemical reactions - p. 43 10. Chapter Three: From electron pairs to biomolecules - p. 81 11. Chapter Four: Study of electronic, topologic and geometric properties of carbon and related structures - p. 97 12. Chapter Five: Tensor network state methods and quantum information theory for strongly correlated molecular systems - p. 115 13. Chapter Six: Density functional theory: Preliminaries, extensions to excited states, statistical and information concepts - p. 153 14. Chapter Seven: QM/MM free energy calculations for enzyme catalytic reactions - p. 177 15. Chapter Eight: Spin-unrestricted geminals as reference states in electron correlation theory - p. 197 16. Chapter Nine: Conceptual Ruedenberg theory: From electronegativity to universal potential energy curve - p. 221 17. Chapter Ten: Contributions to the theoretical modeling and understanding of molecular polaritons - p. 279 18. Epilogue - p. 318 19. Index - p. 321
