TY  - CHAP
AU  - Ataf Ali Altaf
AU  - Samia Kausar
AU  - Amin Badshah
ED  - Gang Yang
Y1  - 2018-05-16
PY  - 2018
T1  - Spectral Calculations with DFT
N2  - Density functional theory (DFT) ranks as the most widely used quantum mechanical method and plays an increasingly larger role in a number of disciplines such as chemistry, physics, material, biology, and pharmacy. DFT has long been used to complement experimental investigations, while now it is also regarded as an indispensable and powerful tool for researchers of different fields. This book is divided into five sections that include original chapters written by experts in their fields: "Method Development and Validation," "Spectra and Thermodynamics," "Catalysis and Mechanism," "Material and Molecular Design," and "Multidisciplinary Integration." I would like to express my sincere gratitude to all contributors and recommend this book to both beginners and experienced researchers.
BT  - Density Functional Calculations
SP  - Ch. 5
UR  - https://doi.org/10.5772/intechopen.71080
DO  - 10.5772/intechopen.71080
SN  - 978-1-78923-133-5
PB  - IntechOpen
CY  - Rijeka
Y2  - 2024-04-19
ER  -