Elsevier Hungarian Quantum Chemistry: Part B - Contemporary Research: Volume 94 (Advances in Quantum Chemistry, Volume 94)

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. Highlights contemporary research contributions by Hungarian scientists in quantum chemistry Presents state-of-the-art theoretical, computational, and methodological advances in molecular electronic structure theory Includes authoritative chapters written by leading experts across diverse areas of modern quantum chemistry Covers developments ranging from fundamental theory to applications in spectroscopy, dynamics, and biomolecular systems Serves as an essential reference for advanced researchers, faculty, and graduate students in quantum chemistry and related disciplines