Chemical Reactivity
Volume 1: Theories and Principles

1st Edition - May 15, 2023

Editors: Savas Kaya, Laszlo von Szentpaly, Goncagul Serdaroglu, Lei Guo

Paperback ISBN: 978*****02571

Oprawa miękka, Nowa

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Table of Contents
1. The importance of correlation in the molecular orbital picture
2. Dyson orbitals and chemical bonding
3. Coupled-cluster theory and chemical reactivity
4. New developments in the Interacting Quantum Atoms (IQA) approach
5. Conceptual Ruedenberg theory of chemical bonds: the necessary step beyond conceptual DFT
6. Electron-density-based analysis and electron density functional theory (DFT) methods
7. Information-theoretic concepts in theory of electronic structure and chemical reactivity
8. Excited-state density functional theory
9. Reaction fragility method: monitoring evolution of atoms and bonds on a reaction path
10. Looking behind the scenes of Grubbs catalysis with the Unified Reaction Valley Approach
11. The diabatic model of intermediate stabilization for reaction mechanism analysis: a link to valence bond and Marcus theories
12. Main concepts and applications of DFTB approach
13. Chemical reactivity insights from the use of constrained methods
14. On the analysis of the Fukui function
15. Analytic calculation of Fukui functions and related reactivity descriptors
16. New insights from a bonding evolution theory based on the topological analysis of the electron localization function
17. Experimental quantum chemistry and chemical reactivity
18. Quantum similarity description of a unique classical and quantum QSPR algorithm in molecular spaces: the connection with Boolean hypercubes, algorithmic intelligence, and Gödel’s incompleteness theorems.

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