Conceptual density functional theory and its application in the chemical domain /
edited by Nazmul Islam and Savas Kaya.
- First edition.
- 1 online resource (422 pages) : 83 illustrations
chapter 1 The Conceptual Density Functional Theory: Origin and Development to Study Atomic and Molecular Hardness / chapter 2 Density Functional Theory for Chemical Reactivity / chapter 3 Computing the Unconstrained Local Hardness / chapter 4 Grand-Canonical Interpolation Models / chapter 5 Chemical Equalization Principles and Their New Applications / chapter 6 Inhibition of Metallic Corrosion by N, O, S Donor Schiff Base Molecules / chapter 7 Conceptual Density Functional Theory and Its Application to Corrosion Inhibition Studies / chapter 8 Phase Description of Reactive Systems / chapter 9 Failures of Embedded Cluster Models for pKa Shifts Dominated by Electrostatic Effects / chapter 10 A Statistical Perspective on Molecular Similarity / chapter 11 Modeling Chemical Reactions with Computers / chapter 12 Calculation of Proton Affinity, Gas-Phase Basicity, and Enthalpy of Deprotonation of Polyfunctional Compounds Based on High-Level Density Functional Theory / chapter 13 Tautomerism and Density Functional Theory / chapter 14 Ionization Energies of Atoms of 103 Elements of the Periodic Table Using Semiemprical and DFT Methods / chapter 15 Molecular Similarity from Manifold Learning on D2-Property Images / Nazmul Islam -- Ramón Alain Miranda-Quintana -- Rogelio Cuevas-Saavedra -- Ramón Alain Miranda-Quintana -- Savaş Kaya -- Sourav Kr. Saha and Priyabrata Banerjee -- Ime Bassey Obot -- Roman F. Nalewajski -- Ahmed A. K. Mohammed -- Farnaz Heidar-Zadeh -- Yuli Liu -- Zaki S. Safi -- Zaki S. Safi -- Nazmul Islam -- Farnaz Heidar-Zadeh.
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 principles-such 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 principles-are broadly explained.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, et cetera, covered by this book will be appreciated by theoreticians as well as experimentalists.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, et cetera 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.
9780203711392
SCIENCE / Chemistry / Physical & Theoretical.
Chemistry.
Density functionals.
Quantum chemistry.
QD462.6.D45 / C66 2018
541/.28
chapter 1 The Conceptual Density Functional Theory: Origin and Development to Study Atomic and Molecular Hardness / chapter 2 Density Functional Theory for Chemical Reactivity / chapter 3 Computing the Unconstrained Local Hardness / chapter 4 Grand-Canonical Interpolation Models / chapter 5 Chemical Equalization Principles and Their New Applications / chapter 6 Inhibition of Metallic Corrosion by N, O, S Donor Schiff Base Molecules / chapter 7 Conceptual Density Functional Theory and Its Application to Corrosion Inhibition Studies / chapter 8 Phase Description of Reactive Systems / chapter 9 Failures of Embedded Cluster Models for pKa Shifts Dominated by Electrostatic Effects / chapter 10 A Statistical Perspective on Molecular Similarity / chapter 11 Modeling Chemical Reactions with Computers / chapter 12 Calculation of Proton Affinity, Gas-Phase Basicity, and Enthalpy of Deprotonation of Polyfunctional Compounds Based on High-Level Density Functional Theory / chapter 13 Tautomerism and Density Functional Theory / chapter 14 Ionization Energies of Atoms of 103 Elements of the Periodic Table Using Semiemprical and DFT Methods / chapter 15 Molecular Similarity from Manifold Learning on D2-Property Images / Nazmul Islam -- Ramón Alain Miranda-Quintana -- Rogelio Cuevas-Saavedra -- Ramón Alain Miranda-Quintana -- Savaş Kaya -- Sourav Kr. Saha and Priyabrata Banerjee -- Ime Bassey Obot -- Roman F. Nalewajski -- Ahmed A. K. Mohammed -- Farnaz Heidar-Zadeh -- Yuli Liu -- Zaki S. Safi -- Zaki S. Safi -- Nazmul Islam -- Farnaz Heidar-Zadeh.
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 principles-such 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 principles-are broadly explained.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, et cetera, covered by this book will be appreciated by theoreticians as well as experimentalists.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, et cetera 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.
9780203711392
SCIENCE / Chemistry / Physical & Theoretical.
Chemistry.
Density functionals.
Quantum chemistry.
QD462.6.D45 / C66 2018
541/.28