Properties of solid-liquid interfaces are of immense importance for electrocatalytic and
electrochemical systems, but modeling such interfaces at the atomic level presents a serious …

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 work compiles almost a decade of theoretical progress in temperature-dependent
chemical reactivity theory to introduce the first finite-temperature charge transfer model …

Abstract Transition metals Namely Rhodium (Rh), Iridium (Ir), and Cobalt (Co) doped silicon
carbide nanotube (SiCNT) surfaces were theoretically investigated using first-principles …

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

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 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 …

We analyze the minimum electrophilicity principle of conceptual density functional theory
using the framework of the finite temperature grand canonical ensemble. We provide …

We propose a self-consistent scheme for the determination of the fictitious temperature in
thermally-assisted-occupation density functional theory (TAO-DFT)[J.-D. Chai, J. Chem …

We provide a new proof for Pearson's hard/soft acid/base (HSAB) principle. Unlike
alternative proofs, we do not presuppose a simplified parabolic dependence on the energy …