Density functional theory (DFT) has become the cornerstone of modern computational chemistry and condensed-matter physics by providing a practical route to compute the electronic structure of atoms, ...

Time-Dependent Density Functional Theory (TDDFT) has emerged as a versatile first-principles approach for modelling the dynamical behaviour of electrons in atoms, molecules and solids under ...

Carbon quantum dots (CQDs) are tiny carbon-based nanomaterials that have attracted increasing attention as environmentally ...

A rotating cylinder with its side cut away to expose the core, showing patches of purple, blue, green, yellow, and orange that are dense in the middle and more diffuse toward the edges. This rotating ...

Atomic defects can tune carbon quantum dots across UV to near-infrared light, guiding cleaner design of sensors, bioimaging ...

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 ...

Density functional theory (DFT) is a cornerstone tool of modern physics, chemistry, and engineering used to explore the behavior of electrons. While essential in modeling systems with many electrons, ...

Hybrid quantum-classical workflow executed via Amazon Braket and on AWS infrastructure explores binding-energy estimation for ...