Advances in Quantum Chemical Topology Beyond QTAIM 1st edition

Advances in Quantum Chemical Topology Beyond QTAIM 1st edition- Ebook Instant Download/Delivery ISBN(s): 9780323908917,0323908918,9780323908924, 0323908926

Product details:

• ISBN 10: 0323908926
• ISBN 13: 9780323908924
• 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:

1. Introduction to QTAIM and beyond

2. An Introduction to Quantum Chemistry

3. New high performance QTAIM algorithms: From organic photovoltaics to catalyst materials

4. Structural and Bond Evolutions During a Chemical Reaction

5. The MC-QTAIM: A framework for extending the “atoms in molecules” analysis beyond purely electronic systems

6. Theory Developments and Applications of Next Generation QTAIM (NG-QTAIM)

7. Real-Space Description of Molecular Processes in Electronic Excited States

8. Open Quantum Systems, Electron Distribution Functions, Fragment Natural Orbitals and the Quantum Theory of Atoms in Molecules

9. The Ehrenfest Force

10. Relativistic QTAIM

11. Chemical insights from the Source Function reconstruction of various scalar fields relevant to Chemistry

12. Scalar and vector fields derived from magnetically induced current density

13. Gradient Bundles

14. Nonnuclear Maxima in the Molecular Electron Density

15. Spin Polarization of the Atomic Valence Shell in Metal Complexes.

16. A Bond Bundle Case Study of Diels-Alder Catalysis and Selectivity Using Oriented Electric Fields

17. Applications of the Quantum Theory of Atoms in Molecules and the Interacting Quantum Atoms Methods to the Study of Hydrogen Bonds

18. Recent advances on halogen bonds within the quantum theory of atoms in molecules

19. The Non-Covalent Interactions index: from biology to chemical reactivity and solid-state

20. Photochemistry: a topological perspective

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