Conceptual density functional theory and its application in the chemical domain. (2018)
- Record Type:
- Book
- Title:
- Conceptual density functional theory and its application in the chemical domain. (2018)
- Main Title:
- Conceptual density functional theory and its application in the chemical domain
- Further Information:
- Note: Edited by Nazmul Islam, Savas Kaya.
- Editors:
- Islam, Nazmul
Kaya, Savaş - 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 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 SimilarityThe 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 … (more)
- Edition:
- 1st
- Publisher Details:
- Toronto : Apple Academic Press
- Publication Date:
- 2018
- Extent:
- 1 online resource, illustrations (black and white, and colour)
- Subjects:
- 542.85
Chemistry -- Data processing
Chemistry -- Research -- Methodology - Languages:
- English
- ISBNs:
- 9781351360234
9781351360241
9781351360227
9780203711392 - Related ISBNs:
- 9781771886659
- Notes:
- Note: Description based on CIP data; resource not viewed.
- Access Rights:
- Legal Deposit; Only available on premises controlled by the deposit library and to one user at any one time; The Legal Deposit Libraries (Non-Print Works) Regulations (UK).
- Access Usage:
- Restricted: Printing from this resource is governed by The Legal Deposit Libraries (Non-Print Works) Regulations (UK) and UK copyright law currently in force.
- View Content:
- Available online (eLD content is only available in our Reading Rooms) ↗
- Physical Locations:
- British Library HMNTS - ELD.DS.303625
- Ingest File:
- 01_226.xml