TY  - CHAP
AU  - Zuriel Natanael Cisneros-García
AU  - David Alejandro Hernández-
Velázquez
AU  - Francisco J. Tenorio
AU  - Jaime Gustavo Rodríguez-
Zavala
ED  - Gang Yang
Y1  - 2017-12-20
PY  - 2017
T1  - DFT Calculations and Statistical Mechanics Applied to Isomerization of Pseudosaccharins
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. 6
UR  - https://doi.org/10.5772/intechopen.70933
DO  - 10.5772/intechopen.70933
SN  - 978-1-78923-133-5
PB  - IntechOpen
CY  - Rijeka
Y2  - 2024-04-25
ER  -