My group started working on hybrid DFT three years ago when we began our collaboration with the Park group, with whom we were trying to understand the properties of conducting metal-organic frameworks ...

At its core, DFT postulates that the ground-state energy of a quantum system is a functional of the electron density. This principle, known as the Hohenberg-Kohn theorem, simplifies the problem of ...

INTRODUCTION: Density functional theory (DFT) is a widely used method for calculating the electronic properties of materials. The method is based on the idea of approximating the many-electron wave ...

Benzene reduction by molecular complexes remains a considerable synthetic challenge, and typically requires harsh reaction conditions involving group I metals. Now it has been shown that a highly ...