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 ...

Electrochemical energy storage (EES) systems demand electrode materials with high power density, energy density, and long cycle life. Metal-organic frameworks (MOFs) are promising electrode materials, ...

Density Functional Theory (DFT) has emerged as a cornerstone in the investigation of metal clusters, bridging quantum mechanics and materials science. By focusing on electron density rather than ...

Due to its high electron mobilities at ambient temperature and peculiar electronic behaviors like the quantum hall effect, which imitates massless transportation and results in high superconductivity, ...

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 ...

Living organisms, ecosystems and the planet Earth are, from a physics point of view, examples of extraordinarily large and complex systems that are not in thermal equilibrium. To physically describe ...