Cover Image

Conceptual density functional theory : towards a new chemical reactivity theory /

Bibliographic Details
Other Authors: Liu, Shubin (Editor)
Format: eBook
Language:English
Published: Weinheim, Germany : Wiley-VCH, 2022.
Subjects:
Density functionals.
Quantum chemistry.
Online Access:Connect to the full text of this electronic book
Table of Contents:
  • Foundations. Historic Overview / Paul Geerlings
  • Basic Functions / Frank De Proft
  • Basic Formalism / Paul W Ayers, Shubin Liu
  • Basic Principles / Debdutta Chakraborty, Pratim K Chattaraj
  • Extensions. Conceptual DFT and Excited States / Frédéric Guégan, Lynda Merzoud, Henry Chermette, Christophe Morell
  • Chemical Response Functions in (Quasi-)Degenerate States / Patrick Bultinck, Carlos Cárdenas
  • Spin-Polarized CDFT / Eduardo Chamorro
  • Finite Temperature Conceptual Density Functional Theory / José L Gázquez, Marco Franco-Pérez
  • Chemical Reactivity in Time-Dependent Situations / Utpal Sarkar, Pratim Kumar Chattaraj
  • Selectivity: An Electron Density Perspective / Mar Ríos-Gutiérrez, Ramón Alain Miranda-Quintana
  • Charge Transfer Models in Conceptual DFT / Alberto Vela, José L Gázquez, Ulises Orozco-Valencia
  • Reaction Electronic Flux / Luis Rincon, F Javier Torres
  • Mechanical Force / Tom Bettens, Frank De Proft
  • The Hard/Soft Acid/Base Rule: A Perspective from Conceptual Density-Functional Theory / Paul W Ayers, Menatalla Mohamed, Farnaz Heidar-Zadeh
  • Information-Theoretic Approach / Chunying Rong, Donghai Yu, Shubin Liu
  • The Linear Response Function / Paul Geerlings
  • Valence-State Concepts and Implications for CDFT / László Szentpály, Romola A Bernard
  • Chemical Information / Rubén Laplaza, Julen Munárriz, Julia Contreras-García
  • Molecular Face / Dong-Xia Zhao, Hong Huang, Zhong-Zhi Yang
  • Bridging Conceptual Density Functional and Valence Bond Theories / Thijs Stuyver, Sason Shaik
  • Applications. A Conceptual Density Functional Theoretic View of Chemical Binding / Swapan K Ghosh
  • Molecular Acidity, PCET, and Metal Specificity / Dongbo Zhao, Shubin Liu
  • On the Mechanisms of Chemical Reactions / Soledad Gutiérrez-Oliva, Angie Carolay Forero-Girón, Nery Villegas-Escobar, Alejandro Toro-Labbé
  • Application of Reactivity Indices in the Study of Polar D iels- A lder Reactions / Luis R Domingo, Mar Ríos-Gutiérrez
  • Interaction Locality in Molecular Crystals / Kanupriya Verma, Tonglei Li
  • A Conceptual DFT Approach Toward Analyzing Hydrogen Storage Potential / Arindam Chakraborty, Sukanta Mondal, Rakesh Parida, Santanab Giri, Pratim K Chattaraj
  • The Fukui Function in Extended Systems: Theory and Applications / Carlos Cárdenas, Andrea Echeverry, Trinidad Novoa, Andrés Robles-Navarro, T Gomez, Patricio Fuentealba
  • Fermi Softness: A Local Perspective on Surface Activity / Bing Huang, Lin Zhuang
  • ABEEM Polarizable Force Field / Dong-Xia Zhao, Zhong-Zhi Yang
  • Charge Transfer and Polarization in Force Fields: An Ab Initio Approach Based on the (Atom-Condensed) Kohn-Sham Equations, Approximated by Second-Order Perturbation Theory About the Reference Atoms (ACKS2) / Paul W Ayers
  • Implementations. Realization of Conceptual Density Functional Theory and Information-Theoretic Approach in Multiwfn Program / Tian Lu, Qinxue Chen
  • ChemTools: Gain Chemical Insight from Quantum Chemistry Calculations / Leila Pujal*, Alireza Tehrani*, Farnaz Heidar-Zadeh.