About the book
Density Functional Theory (or DFT for short) is a potent methodology useful for the calculation of the molecular and electronic structure of atoms, molecules, clusters, and solids, both in gas phase or in solution. The research in this area goes from the discovery of new computational methods based on the design of accurate density functionals to the application of this methodology for the prediction of the chemical and physical properties of the studied systems. Its use relies not only in the ability to calculate the molecular properties of the species of interest, but also in providing interesting concepts that allow a better comprehension of the chemical reactivity of the systems under consideration.
This book aims to include examples on some recent advances, new perspectives, and current and potential applications of DFT for the understanding of the chemical reactivity of useful systems, as well as comprehensive overviews of the current scientific developments in this important field.