Applications of density functional theory to chemical reactivity
- Title
- Applications of density functional theory to chemical reactivity / Mihai V. Putz, D. Michael P. Mingos, editors ; with contributions by A. Chatterjee, G. Maroulis, R.F. Nalewajski, S. Pal, M.V. Putz.
- Published by
- Heidelberg : Springer, ©2012.
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| Status | Format | Access | Call number | Item location |
|---|---|---|---|---|
| Status | FormatText | AccessUse in library | Call number8381.887 vol.149 | Item locationOff-site |
Details
- Additional authors
- Description
- ix, 189 pages : illustrations (some color); 24 cm.
- Series statement
- Structure and bonding, 0081-5993 ; 149
- Uniform title
- Structure and bonding ; 149.
- Subject
- Density functionals
- Reactivity (Chemistry)
- Chemical models
- Molecular structure
- Quantum theory
- Chemical Phenomena
- Models, Chemical
- Molecular Structure
- Quantum Theory
- molecular structure
- Quantum theory
- Molecular structure
- Chemical models
- Density functionals
- Chemische Verbindungen
- Reaktivität
- Dichtefunktionalformalismus
- Contents
- Density functional theory of Bose-Einstein condensation: road to chemical bonding quantum condensate / Mihai V. Putz -- Information theory Insights into molecular electronic structure and reactivity / Roman F. Nalewajski -- Applying conventional ab initio and density functional theory approaches to electric property calculations. Quantitative aspects and perspectives / George Maroulis -- Descriptors as probes for inter-molecular interactions and external perturbation / Sourav Pal -- Application of reactivity indices within density functional theory to rationale chemical interactions / Abhijit Chatterjee.
- Owning institution
- Princeton University Library
- Bibliography (note)
- Includes bibliographical references and index.