Applications of density functional theory to chemical reactivity
By: Mihai V. Putz, D. Michael P. Mingos, editors ; with contributions by A. Chatterjee, G. Maroulis, R.F. Nalewajski, S. Pal, M.V. Putz
Series: Structure and bonding -- 149; Structure and bonding -- 149.
Publisher: Springer
Published: 2012
Place of publication: Heidelberg; New York
Language: eng
Number of pages: 189
ISBN-13: 9783642327520; 9783642327537
Copyright date: 2012
Subjects: Density functionals; Reactivity (Chemistry); Physicochemical Phenomena; Chemical Models; Molecular Structure; Quantum Theory
Description: <p>Mihai V. Putz  Density Functional Theory of Bose-Einstein Condensation: Road to Chemical Bonding Quantum Condensate</p><p>Roman F. Nalewajski  Information Theory Insights into Molecular Electronic Structure and Reactivity</p><p>George Maroulis         Applying Conventional Ab Initio and Density Functional Theory Approaches to Electric Property Calculations. Quantitative Aspects and Perspectives.</p><p><p>Sourav Pal Descriptors as Probes for Inter-Molecular Interactions and External Perturbation</p><p><p>Abhijit Chatterjee       Application of Reactivity Indices within Density Functional Theory to Rationale Chemical Interactions</p><p><p><p><p>
Notes: Includes bibliographical references and index.
Table of contents: title: Density functional theory of Bose-Einstein condensation: road to chemical bonding quantum condensate / Mihai V. Putz; title: Information theory Insights into molecular electronic structure and reactivity / Roman F. Nalewajski; title: Applying conventional ab initio and density functional theory approaches to electric property calculations. Quantitative aspects and perspectives / George Maroulis; title: Descriptors as probes for inter-molecular interactions and external perturbation / Sourav Pal; title: Application of reactivity indices within density functional theory to rationale chemical interactions / Abhijit Chatterjee.