TY  - CHAP
AU  - Guocai Tian
AU  - Weizhong Zhou
ED  - Sergio Ricardo De Lazaro
ED  - Luis Henrique Da Silveira Lacerda
ED  - Renan Augusto Pontes Ribeiro
Y1  - 2020-06-19
PY  - 2020
T1  - Theoretical Study of the Structure and Property of Ionic Liquids as Corrosion Inhibitor
N2  - This book is a contribution to the fast and broad Density Functional Theory (DFT) applications of the last few years. Since 2000, the DFT has grown exponentially in several computational areas because of its versatility and reliability to calculate energy from electronic density. The fast DFT’s calculations show how scientists develop more codes focused to simulate molecular and material properties reaching better conclusions than with previous theories. More powerful computers and lower computational costs have certainly assisted the increased growth of interest in this theory. Each chapter presents a specific subject contributing to a vision of the great potential of the quantum/DFT simulations in high pressure, chemical reactivity, ionic liquid, chemoinformatic, molecular docking, and non-equilibrium state.
BT  - Density Functional Theory Calculations
SP  - Ch. 3
UR  - https://doi.org/10.5772/intechopen.92768
DO  - 10.5772/intechopen.92768
SN  - 978-1-83881-083-2
PB  - IntechOpen
CY  - Rijeka
Y2  - 2024-05-10
ER  -