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

About the Author

Savaş Kaya is associate professor at Sivas Cumhuriyet University, Turkey. His research interests lie in theoretical chemistry, computational chemistry, materials science, corrosion science, physical inorganic chemistry, and coordination chemistry. László von Szentpâly currently works at the Faculty of Chemistry, Universität Stuttgart. A member of American Chemical Society with a good reputation in the field of theoretical chemistry, László’s achievements include research on the valence states interaction model of chemical bonding (VSI model) and molecular modelling of ultimate intercalated carcinogens. He has more than 35 research articles, reviews and book chapters on concepts and applications in Density Functional Theory to his name. Goncagül Serdaroğlu obtained her PhD degree from Sivas Cumhuriyet University’s Physical chemistry (Theoretical Chemistry) department and was a post-doctoral fellow with Prof. Joseph Vincent Ortiz (Auburn University, USA). At present, she works at Sivas Cumhuriyet University (Math. and Sci. Edu. Department) as Assistant Professor. Her primary research investigates the chemical reactivity behavior of pharmaceutically important molecules using computational tools. Recently, she has focused on the spectroscopic (IR, NMR, UV) and NLO (nonlinear optic) properties of molecular systems. She has published 30 research papers in key computational theoretical chemistry-related journals Lei Guo received his PhD degree in materials chemistry from the Chongqing university of china. His research is dedicated to synthesis and characterization of organic molecules and their application towards corrosion inhibition property for the protection of metals and alloys from acid corrosion. His interests also encompass theoretical and experimental research in condensed matter physics