ISBN : 9780323902595
Author : Savas Kaya
Publisher : Elsevier
Year : 2023
Language : English
Type : Book
Description : Table of contents 1. Applications of the quantum theory of atoms in molecules in chemical reactivity 2. Exploring chemical space with alchemical derivatives 3. Quantum chemical descriptors as a modeling framework for large biological structures 4. Quantum chemical reactivity, mutations, and reality: narrative essay 5. Volume-based thermodynamics approach in the context of solid-state chemical reactivity analysis 6. Predicting reactivity with a general-purpose reactivity indicator 7. Components of density functional reactivity theory-based stabilization energy: descrip 8. Electronegativity equalization principle: new approaches and models for the study of chemical reactivity 9. Electrophilic aromatic substitution: from isolated reactant approaches to chemical reactivity in solvent 10. Lessons from the maximum hardness principle 11. Electron density to analyze acids and bases of Lewis: computational tools 12. Phase modeling of donor–acceptor systems, continuity relations, and resultant entropy/information descriptors 13. Understanding odd-electron halogen bonding in the light of chemical reactivity indices 14. Using conceptual DFT for studies of metal complexes: some interesting examples 15. Noniterative solvation energy method based on atomic charges 16. Chemical reactivity in confined environment 17. Structure prediction using reactivity descriptors