Başlık:
Conceptual density functional theory : towards a new chemical reactivity theory
Yazar:
Liu, Shubin, editor.
ISBN:
9783527829941
9783527829927
9783527829934
Fiziksel Tanımlama:
1 online resource (2 volumes).
İçerik:
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.
Özet:
Conceptual Density Functional Theory A unique resource that combines experimental and theoretical qualitative computing methods for a new foundation of chemical reactivity This two-volume reference book shows how conceptual density functional theory can reconcile empirical observations within silico calculations using density functional theory, molecular orbital theory, and valence bond theory. The ability to predict properties like electronegativity, acidity/basicity, strong covalent and weak intermolecular interactions as well as chemical reactivity makes DFT directly applicable to almost all problems in applied chemistry, from synthetic chemistry to catalyst design and materials characterization. Edited by one of the most recognized experts in the field and contributed to by a panel of international experts, the work addresses topics such as: - Qualitative methods that are capable of rationalizing chemical concepts derived from theory and computation - Fundamental concepts like the computation of chemical bonding, weak interactions, and reactivity - Computational approaches for chemical concepts in excited states, extended systems, and time-dependent processes Theoretical chemists and physicists, as well as those applying theoretical calculations to empirical problems, will be able to use this book to gain unique insight into how theory intersects with experimental data in the field of qualitative computation.
Notlar:
John Wiley and Sons
Yazar Ek Girişi:
Elektronik Erişim:
https://onlinelibrary.wiley.com/doi/book/10.1002/9783527829941Kopya:
Rafta:*
Kütüphane | Materyal Türü | Demirbaş Numarası | Yer Numarası | Durumu/İade Tarihi | Materyal Ayırtma |
|---|---|---|---|---|---|
Arıyor... | E-Kitap | 597509-1001 | QD462.6 .D45 | Arıyor... | Arıyor... |