TY  - CHAP
AU  - Alejandro E. Pérez
AU  - Rafael Ribadeneira
ED  - Daniel Glossman-Mitnik
Y1  - 2018-11-22
PY  - 2018
T1  - Modeling with DFT and Chemical Descriptors Approach for the Development of Catalytic Alloys for PEMFCs
N2  - Density Functional Theory (or DFT for short) is a potent methodology useful for calculating and understanding the molecular and electronic structure of atoms, molecules, clusters, and solids. Its use relies not only in the ability to calculate the molecular properties of the species of interest but also provides interesting concepts that allow a better comprehension of the chemical reactivity of the studied systems. This book represents an attempt to present examples on the utility of DFT for the understanding of the chemical reactivity through descriptors that constitute the basis of the so called Conceptual DFT (sometimes also named as Chemical Reactivity Theory) 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 and industrial interest.
BT  - Density Functional Theory
SP  - Ch. 2
UR  - https://doi.org/10.5772/intechopen.80922
DO  - 10.5772/intechopen.80922
SN  - 978-1-78985-168-7
PB  - IntechOpen
CY  - Rijeka
Y2  - 2024-04-24
ER  -