"Density Functional Theory Calculations" ed. by Sergio Ricardo De Lazaro, Luis Henrique Da Silveira Lacerda, Renan Augusto Pontes Ribeiro
ITexLi | 2021 | ISBN: 1838810838 9781838810832 183881082X 9781838810825 1838810846 9781838810849 | 91 pages | PDF | 8 MB
ITexLi | 2021 | ISBN: 1838810838 9781838810832 183881082X 9781838810825 1838810846 9781838810849 | 91 pages | PDF | 8 MB
This book is a contribution to the fast and broad Density Functional Theory (DFT) applications of the last few years. 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.
