+353-1-416-8900REST OF WORLD
+44-20-3973-8888REST OF WORLD
1-917-300-0470EAST COAST U.S
1-800-526-8630U.S. (TOLL FREE)

Chemical Reactivity. Volume 2: Approaches and Applications

  • Book
  • May 2023
  • Elsevier Science and Technology
  • ID: 5342528
The growth of technology for chemical assessment has led to great developments in the investigation of chemical reactivity in recent years, but key information is often dispersed across many different research fields. Exploring both traditional and advanced methods, Chemical Reactivity, Volume 2: Approaches and Applications present the latest approaches and strategies for the computational assessment of chemical reactivity.

Following an insightful introduction, the book begins with an overview of conformer searching techniques before progressing to explore numerous different techniques and methods, including confined environments, quantum similarity descriptors, volume-based thermodynamics and polarizability. A unified approach to the rules of aromaticity is followed by methods for assessing interaction energies and the role of electron density for varied different analyses. Algorithms for confirmer searching, partitioning and a whole range of quantum chemical methods are also discussed.

Consolidating the knowledge of a global team of experts in the field, Chemical Reactivity, Volume 2: Approaches and Applications is a useful resource for both students and researchers interested in applying and refining their use of the latest approaches for assessing chemical reactivity in their own work.

Table of Contents

1. Overview of Conformer Searching Techniques 2. Chemical reactivity in confined environment 3. 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 4. Predicting reactivity with a General Purpose Reactivity Indicator 5. Volume Based Thermodynamics Approach in Solid State Chemistry 6. Bondons of Chemical Reactivity: The Quantum Neutrosophic Approach 7. Polarizability and Reactivity 8. A unified approach to the aromaticity rules 9. Interaction energies using density based chemical reactivity descriptors 10. Electron-density based analysis and its applications on chemical reactivity 11. Exploring Chemical Space with Alchemical Derivatives. 12. New developments in the interacting quantum atoms approach 13. Electron density to analyze acids and bases of Lewis: Computational tools 14. Understanding odd-electron halogen bond in the light of chemical reactivity indices 15. A New Evolutionary Algorithm for Conformer Searching 16. Computational Assessment of Quasi-atomic Orbital Partitioning 17. Electron density to analyze acids and bases of Lewis: Computational tools 18. Quantum Chemical Reactivity, Mutations and Reality 19. Structure Prediction Using Local Reactivity Descriptors 20. Towards an Experimental Quantum Chemistry 21. Non-iterative solvation energy method(s) based on atomic charges


Savas Kaya Associate Professor, Sivas Cumhuriyet University, Turkey.. Dr. Savas Kaya is Associate Professor of Inorganic Chemistry at Sivas Cumhuriyet University, Health Services Vocational School, Department of Pharmacy, 58140, Sivas/Turkey. He was born in 1989, he obtained Doctorate degree in 2017 in the field of Theoretical Inorganic Chemistry. He does research in Theoretical Chemistry, Computational Chemistry, Materials Science, Corrosion Science, Physical Inorganic Chemistry and Coordination Chemistry Savas Kaya published more than 80 papers in international journals indexed SCI and SCI expanded. He is the editor of the books entitled "Conceptual Density Functional Theory and Its Applications in the Chemical Domain” and "Corrosion Science: Theoretical and Practical Applications.” He is the author of 10 book chapters. Recently, he introduced Kaya chemical reactivity approach and Kaya combined reactivity descriptor and proposed "Nucleophilicity Equalization Principle” Laszlo von Szentpaly Professor, Institute of Theoretical Chemistry, University of Stuttgart, Germany. 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. Goncagul Serdaroglu Associate Professor, Faculty of Education, Math. and Sci. Edu., Sivas Cumhuriyet University, Turkey. Goncagül Serdaroglu 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 Professor, Tongren University, Tongren, China. 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