Conceptual density functional theory and its application in the chemical domain

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"In this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on CDFT. The electronic structure principlessuch as the electronegativity equalization principle, the hardness equalization principle, the electrophilicity equalization principle, and the nucleophilicity equalization principle, along studies based on these electronic structure principlesare broadly explained. In recent years some novel methodologies have been developed in the field of CDFT. These methodologies have been used to explore mutual relationships between the descriptors of CDFT, namely electronegativity, hardness, etc. The mutual relationship between the electronegativity and the hardness depend on the electronic configuration of the neutral atomic species. The volume attempts to cover almost all such methodology. Conceptual Density Function Theory and Its Application in the Chemical Domain will be an appropriate guide for research students as well as the supervisors in PhD programs. It will also be valuable resource for inorganic chemists, physical chemists, and quantum chemists. The reviews, research articles, short communications, etc., covered by this book will be appreciated by theoreticians as well as experimentalists."--Provided by publisher. Read more... Abstract: "In this book, new developments based on conceptual density functional theory (CDFT) and its applications in chemistry are discussed. It also includes discussion of some applications in corrosion and conductivity and synthesis studies based on CDFT. The electronic structure principlessuch as the electronegativity equalization principle, the hardness equalization principle, the electrophilicity equalization principle, and the nucleophilicity equalization principle, along studies based on these electronic structure principlesare broadly explained. In recent years some novel methodologies have been developed in the field of CDFT. These methodologies have been used to explore mutual relationships between the descriptors of CDFT, namely electronegativity, hardness, etc. The mutual relationship between the electronegativity and the hardness depend on the electronic configuration of the neutral atomic species. The volume attempts to cover almost all such methodology. Conceptual Density Function Theory and Its Application in the Chemical Domain will be an appropriate guide for research students as well as the supervisors in PhD programs. It will also be valuable resource for inorganic chemists, physical chemists, and quantum chemists. The reviews, research articles, short communications, etc., covered by this book will be appreciated by theoreticians as well as experimentalists."--Provided by publisher Content: The Conceptual Density Functional Theory: Origin and Development to Study Atomic and Molecular HardnessNazmul IslamDensity Functional Theory for Chemical ReactivityRamon Alain Miranda-QuintanaComputing the Unconstrained Local HardnessRogelio Cuevas-Saavedra, Nataly Rabi, and Paul W. AyersGrand-Canonical Interpolation ModelsRamon Alain Miranda-Quintana, and Paul W. AyersChemical Equalization Principles and Their New ApplicationsSavas Kaya, Cemal Kaya, and Ime Bassey ObotInhibition of Metallic Corrosion by N,O,S Donor Schiff Base MoleculesSourav Kr. Saha and Priyabrata BanerjeeConceptual Density Functional Theory and Its Application to Corrosion Inhibition StudiesIme Bassey Obot, Savas Kaya, and Cemal KayaPhase Description of Reactive SystemsRoman F. NalewajskiFailures of Embedded Cluster Models for pKa Shifts Dominated by Electrostatic Effects Ahmed A. K. Mohammed, Steven K. Burger, and Paul W. AyersA Statistical Perspective on Molecular SimilarityFarnaz Heidar-Zadeh, Paul W. Ayers, and Ramon Carbo-DorcaModelling Chemical Reactions with Computers Yuli Liu and Paul W. AyersCalculation of Proton Affinity, Gas-Phase Basicity and Enthalpy of Deprotonation of Polyfunctional Compounds Based on High-Level Density Functional TheoryZaki S. SafiTautomerism and Density Functional TheoryZaki S. SafiIonization Energies of Atoms of 103 Elements of Periodic Table Using Semiemprical and DFT MethodsNazmul Islam, Savas Kaya, and Dulal C. GhoshMolecular Similarity from Manifold Learning on D2-Property ImagesFarnaz Heidar-Zadeh and Paul W. Ayers