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 …
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
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 …
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 …
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
The chapter presents an overview of selected topological analysis of electron localization
function (ELF) published worldwide, either important to the development of methodology or …
function (ELF) published worldwide, either important to the development of methodology or …