Development and applications of the density-based theory of chemical reactivity

C Rong, D Zhao, X He, S Liu - The Journal of Physical Chemistry …, 2022 - ACS Publications
Density functional theory, which is well-recognized for its accuracy and efficiency, has
become the workhorse for modeling the electronic structure of molecules and extended …

Exploring the Reactivity of Donor–Acceptor Systems through a Combined Conceptual and Constrained DFT Approach

J Klein, J Pilmé - Journal of Chemical Theory and Computation, 2024 - ACS Publications
In the context of the conceptual density functional theory (cDFT) and based on the
computational efficiency of the constrained DFT (CDFT), we demonstrate that chemical …

Chemical Concepts from Density‐Based Approaches in Density Functional Theory

D Zhao, X He, C Rong, S Liu - Exploring Chemical Concepts …, 2024 - Wiley Online Library
Density functional theory (DFT) has enjoyed tremendous success in the past few decades
because of its elegance in theory and cost‐effectiveness in computation compared to its …

Topological analysis of Electron Localization Function (ELF) as a tool for understanding electronic structure

S Berski, AJ Gordon - 2023 - repository.canterbury.ac.uk
The chapter presents an overview of selected topological analysis of electron localization
function (ELF) published worldwide, either important to the development of methodology or …