1.

Record Nr.

UNINA9910688236603321

Titolo

Density Functional Theory : Recent Advances, New Perspectives and Applications / / edited by Daniel Glossman-Mitnik

Pubbl/distr/stampa

London : , : IntechOpen, , 2022

©2022

Descrizione fisica

1 online resource (xiii, 330 pages) : illustrations

Disciplina

541.28

Soggetti

Quantum chemistry

Density functionals

Lingua di pubblicazione

Inglese

Formato

Materiale a stampa

Livello bibliografico

Monografia

Nota di bibliografia

Includes bibliographical references.

Sommario/riassunto

Density Functional Theory (DFT) is a powerful technique for calculating and comprehending the molecular and electrical structure of atoms, molecules, clusters, and solids. Its use is based not only on the capacity to calculate the molecular characteristics of the species of interest but also on the provision of interesting concepts that aid in a better understanding of the chemical reactivity of the systems under study. This book presents examples of recent advances, new perspectives, and applications of DFT for the understanding of chemical reactivity through descriptors forming the basis of Conceptual DFT as well as the application of the theory and its related computational procedures in the determination of the molecular properties of different systems of academic, social, and industrial interest.