Chemical Reactivity

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

• 1. Applications of the quantum theory of atoms in molecules in chemical reactivity2. Exploring chemical space with alchemical derivatives3. Quantum chemical descriptors as a modeling framework for large biological structures4. Quantum chemical reactivity, mutations, and reality: narrative essay5. Volume-based thermodynamics approach in the context of solid-state chemical reactivity analysis6. Predicting reactivity with a general-purpose reactivity indicator7. Components of density functional reactivity theory-based stabilization energy: descrip8. Electronegativity equalization principle: new approaches and models for the study of chemical reactivity9. Electrophilic aromatic substitution: from isolated reactant approaches to chemical reactivity in solvent10. Lessons from the maximum hardness principle11. Electron density to analyze acids and bases of Lewis: computational tools12. Phase modeling of donor–acceptor systems, continuity relations, and resultant entropy/information descriptors13. Understanding odd-electron halogen bonding in the light of chemical reactivity indices14. Using conceptual DFT for studies of metal complexes: some interesting examples15. Noniterative solvation energy method based on atomic charges16. Chemical reactivity in confined environment17. Structure prediction using reactivity descriptors