Advances in Quantum Chemical Topology Beyond QTAIM 1st Edition – Ebook PDF Instant Delivery – ISBN(s): 9780323908917,9780323908924,0323908918,0323908926
Product details:
- ISBN-10: 0323908926
- Author: Juan I. Rodriguez, Fernando Cortés-Guzmán, James S. M. Anderson
Advances in Quantum Chemical Topology Beyond QTAIM provides a complete overview of the field, starting with traditional methods and then covering key steps to the latest state-of-the-art extensions of QTAIM. The book supports researchers by compiling and reviewing key methods, comparing different algorithms, and providing computational results to show the efficacy of the approaches. Beginning with an introduction to quantum chemistry, QTAIM and key extensions, the book goes on to discuss interacting quantum atoms and related energy properties, explores partitioning methods, and compares algorithms for QTAIM. Partitioning schemes are them compared in more detail before applications are explored and future developments discussed.
Table contents:
Chapter 1: Introduction to QTAIM and beyond
Chapter 2: An introduction to quantum chemistry
Chapter 3: New high-performance QTAIM algorithms: From organic photovoltaics to catalyst materials
Chapter 4: Structural and bond evolutions during a chemical reaction
Chapter 5: The MC-QTAIM: A framework for extending the “atoms in molecules” analysis beyond purely electronic systems
Chapter 6: Theory developments and applications of next-generation QTAIM (NG-QTAIM)
Chapter 7: Real-space description of molecular processes in electronic excited states
Chapter 8: Open quantum systems, electron distribution functions, fragment natural orbitals, and the quantum theory of atoms in molecules
Chapter 9: The Ehrenfest force
Chapter 10: Relativistic QTAIM
Chapter 11: Chemical insights from the Source Function reconstruction of scalar fields relevant to chemistry
Chapter 12: Scalar and vector fields derived from magnetically induced current density
Chapter 13: Gradient bundles
Chapter 14: Nonnuclear maxima in the molecular electron density
Chapter 15: Spin polarization of the atomic valence shell in metal complexes
Chapter 16: A bond bundle case study of Diels-Alder catalysis using oriented electric fields
Chapter 17: Applications of the quantum theory of atoms in molecules and the interacting quantum atoms methods to the study of hydrogen bonds
Chapter 18: Recent advances on halogen bonds within the quantum theory of atoms-in-molecules
Chapter 19: The Non-Covalent Interactions index: From biology to chemical reactivity and solid-state
Chapter 20: Photochemistry: A topological perspective
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