Conceptual Density Functional Theory and Its Application in the Chemical Domain  book cover
1st Edition

Conceptual Density Functional Theory and Its Application in the Chemical Domain

ISBN 9781771886659
Published July 3, 2018 by Apple Academic Press
422 Pages 23 Color & 23 B/W Illustrations

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Book Description

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.

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.

Table of Contents

The Conceptual Density Functional Theory: Origin and Development to Study Atomic and Molecular Hardness

Nazmul Islam

Density Functional Theory for Chemical Reactivity

Ramón Alain Miranda-Quintana

Computing the Unconstrained Local Hardness

Rogelio Cuevas-Saavedra, Nataly Rabi, and Paul W. Ayers

Grand-Canonical Interpolation Models

Ramón Alain Miranda-Quintana, and Paul W. Ayers

Chemical Equalization Principles and Their New Applications

Savas Kaya, Cemal Kaya, and Ime Bassey Obot

Inhibition of Metallic Corrosion by N,O,S Donor Schiff Base Molecules

Sourav Kr. Saha and Priyabrata Banerjee

Conceptual Density Functional Theory and Its Application to Corrosion Inhibition Studies

Ime Bassey Obot, Savas Kaya, and Cemal Kaya

Phase Description of Reactive Systems

Roman F. Nalewajski

Failures of Embedded Cluster Models for pKa Shifts Dominated by Electrostatic Effects

Ahmed A. K. Mohammed, Steven K. Burger, and Paul W. Ayers

A Statistical Perspective on Molecular Similarity

Farnaz Heidar-Zadeh, Paul W. Ayers, and Ramon Carbó-Dorca

Modelling Chemical Reactions with Computers

Yuli Liu and Paul W. Ayers

Calculation of Proton Affinity, Gas-Phase Basicity and Enthalpy of Deprotonation of Polyfunctional Compounds Based on High-Level Density Functional Theory

Zaki S. Safi

Tautomerism and Density Functional Theory

Zaki S. Safi

Ionization Energies of Atoms of 103 Elements of Periodic Table Using Semiemprical and DFT Methods

Nazmul Islam, Savas Kaya, and Dulal C. Ghosh

Molecular Similarity from Manifold Learning on D2-Property Images

Farnaz Heidar-Zadeh and Paul W. Ayers

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Nazmul Islam, PhD, is now working as an assistant professor in the Department of Basic Sciences and Humanities at Techno Global-Balurghat (now Techno India-Balurghat), Balurghat, D. Dinajpur, India. He has published more than 60 research papers in several prestigious peer-reviewed journals and has written many book chapters and research books. In addition, he is the editor-in-chief of The SciTech, Journal of Science and Technology, The SciTech, International Journal of Engineering Sciences, and the Signpost Open Access Journal of Theoretical Sciences. He also serves as a member on the editorial boards of several journals. Dr. Islam’s research interests are in theoretical chemistry, particularly quantum chemistry, conceptual density functional theory (CDFT), periodicity, SAR, QSAR/QSPR study, drug design, HMO theory, biological function of chemical compounds, quantum biology, nanochemistry, and more.

Savaş Kaya, PhD, is a lecturer at the Imranlı Vocational School, Cumhuriyet University. His research is mainly focused on Density Functional Theory, theoretical chemistry, physical inorganic chemistry. He has authored many theoretical papers related to quantum chemical parameters, corrosion science, and chemical equalization principles. He completed his MSc degree in the field of theoretical inorganic chemistry in Cumhuriyet University Science Institute and then went on to pursue his PhD education under the guidance of Professor Dr. Cemal Kaya.