目次

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 Savaş 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, Savaş 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, Savaş Kaya, and Dulal C. Ghosh Molecular Similarity from Manifold Learning on D2-Property Images Farnaz Heidar-Zadeh and Paul W. Ayers