Conceptual density functional theory : towards a new chemical reactivity theory / edited by Shubin Liu
- Published
- Weinheim, Germany : Wiley-VCH, 2022.
- Physical Description
- 1 online resource (2 volumes).
- Additional Creators
- Liu, Shubin
Access Online
- 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.
- Subject(s)
- ISBN
- 9783527829941 (electronic bk. : oBook)
3527829946 (electronic bk. : oBook)
9783527351190 - Bibliography Note
- Includes bibliographical references and index.
View MARC record | catkey: 39684213