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.
Conceptual Density Functional Theory (or CDFT, for short) is a branch of DFT based on the goal of developing a chemical reactivity theory founded on DFT based concepts with the electron density being the starting point for the design of several response functions, or descriptors, that could be of help not only in the interpretation of the chemical reactivity but also in the predictions of properties and phenomena not having accessed experimentally. CDFT entwines mathematical and physical rigor with qualitative chemical intuition and its scope focusses on many broad applications across all branches of chemistry, from inorganic and materials chemistry, to organic and polymer chemistry, to biochemistry.
This Research Topic aims to include examples on some recent advances, new perspectives, and current and potential applications of CDFT for the understanding of the chemical reactivity of useful systems, as well as comprehensive overviews of the current scientific developments in this important field.
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.
Conceptual Density Functional Theory (or CDFT, for short) is a branch of DFT based on the goal of developing a chemical reactivity theory founded on DFT based concepts with the electron density being the starting point for the design of several response functions, or descriptors, that could be of help not only in the interpretation of the chemical reactivity but also in the predictions of properties and phenomena not having accessed experimentally. CDFT entwines mathematical and physical rigor with qualitative chemical intuition and its scope focusses on many broad applications across all branches of chemistry, from inorganic and materials chemistry, to organic and polymer chemistry, to biochemistry.
This Research Topic aims to include examples on some recent advances, new perspectives, and current and potential applications of CDFT for the understanding of the chemical reactivity of useful systems, as well as comprehensive overviews of the current scientific developments in this important field.