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.
Please Note: This is an On Demand product, delivery may take up to 11 working days after payment has been received.
Table of Contents
1. Past, present, and future of joint utilization of experimental, empirical, and computed spectroscopic data: Challenges, advantages, and recommendations
Roland T�bi�s, Tibor Furtenbacher, and Attila G. Cs�sz�r
2. First-principles dynamics and mechanisms of fundamental chemical reactions
G�bor Czak�
3. From electron pairs to biomolecules
Gy�rgy G. Ferenczy
4. Study of electronic, topologic and geometric properties of carbon and related structures
Istv�n L�szl�
5. Tensor network state methods and quantum information theory for strongly correlated molecular systems
Mikl�s Antal Werner, Andor Menczer, and �rs Legeza
6. Density functional theory: Preliminaries, extensions to excited states, statistical and information concepts
�gnes Nagy
7. QM/MM free energy calculations for enzyme catalytic reactions
Edina Rosta
8. Spin-unrestricted geminals as reference states in electron correlation theory
�gnes Szabados, P�ter Jeszenszki, Zsuzsanna �. Mih�lka, and P�ter R. Surj�n
9. Conceptual Ruedenberg theory: From electronegativity to universal potential energy curve
L�szl� von Szentp�ly
10. Contributions to the theoretical modeling and understanding of molecular polaritons
Csaba F�bri and Tam�s Szidarovszky
Epilogue
P�ter R. Surj�n and �gnes Szabados
