This paper results from a round table discussion at the CCTC2018 Conference in Changsha
City, Hunan, China, in December 2018. It presents a report on the status, prospects, and …

The chemical reactivity concepts of density functional theory are studied through a unified
view in the temperature‐dependent approach provided by the grand canonical ensemble …

This research is carried out to investigate photovoltaic characteristics of the six modified
molecules derived from benzothiadiazole core-based reference molecule JY5, using four …

Until quite recently, Conceptual DFT (CDFT) was mainly based on the energy functional, E
[N, v], where the number of electrons N and the external potential v are state variables. One …

The extension of the E= E [N, v] functional for exploring chemical reactivity in a conceptual
DFT context to include external electric fields is discussed. Concentrating on the case of a …

In the first paper of this series, the authors derived an expression for the interaction energy
between two reagents in terms of the chemical reactivity indicators that can be derived from …

Electronegativity is a fundamental concept in chemistry that allows one to infer important
aspects about the interactions between chemical species. In the present work we make use …

We discuss an extension of the venerable Parr‐Pearson parabolic charge transfer model
that explicitly includes 3rd order effects. We then use this new model to provide new …

Reactivity descriptors indicate where a reagent is most reactive and how it is most likely to
react. However, a reaction will only occur when the reagent encounters a suitable reaction …

We present a new, nonarbitrary, internally consistent, and unambiguous framework for spin-
polarized conceptual density-functional theory (SP-DFT). We explicitly characterize the …