We introduce a new electronegativity scale for atoms, based consistently on ground-state
energies of valence electrons. The scale is closely related to (yet different from) LC Allen's …

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 …

Considering that the thermal runaway failure of lithium battery energy storage system will
cause serious safety accidents, and lithium battery thermal runaway will precipitate various …

This study focused on modeling and density functional theory (DFT) analysis of reference
(AI1) and designed structures (AI11-AI15), based on the thieno-imidazole core, in order to …

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 …

To investigate the consequence of different substitution positions of various π-linkers on the
photovoltaic properties of an organic solar cell molecule, we have introduced two series of …

Using perturbation theory within the framework of conceptual density functional theory, we
derive a lower bound for the lattice energy of the ionic solids. The main element of the lower …

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

CuGBasis is a free and open-source CUDA®/Python library for efficient computation of
scalar, vector, and matrix quantities crucial for the post-processing of electronic structure …

Thirty years ago, Parr and Yang postulated that favorable chemical processes are
associated with large changes in the electronic chemical potential or, equivalently, the …