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. Past, present, and future of joint utilization of experimental,
empirical, and computed spectroscopic data: Challenges, advantages, and
recommendations
Roland Tóbiás, Tibor Furtenbacher, and Attila G. Császár
2. First-principles dynamics and mechanisms of fundamental chemical
reactions
Gábor Czakó
3. From electron pairs to biomolecules
György G. Ferenczy
4. Study of electronic, topologic and geometric properties of carbon and
related structures
István László
5. Tensor network state methods and quantum information theory for strongly
correlated molecular systems
Miklós Antal Werner, Andor Menczer, and Örs Legeza
6. Density functional theory: Preliminaries, extensions to excited states,
statistical and information concepts
Ágnes Nagy
7. QM/MM free energy calculations for enzyme catalytic reactions
Edina Rosta
8. Spin-unrestricted geminals as reference states in electron correlation
theory
Ágnes Szabados, Péter Jeszenszki, Zsuzsanna É. Mihálka, and Péter R. Surján
9. Conceptual Ruedenberg theory: From electronegativity to universal
potential energy curve
László von Szentpály
10. Contributions to the theoretical modeling and understanding of molecular
polaritons
Csaba Fábri and Tamás Szidarovszky
Epilogue
Péter R. Surján and Ágnes Szabados
