The goal of our group is to develop computational approaches to improve our understanding of molecular materials and accelerate the discovery of functional materials for applications in energy and sustainability.

The materials we study include organic semiconductors, ion conductors, organic plastic crystals, and hybrid molecule-metal interfaces. We are excited about their potential applications in many technologically relevant fields such as organic light-emitting diodes, solar cells, solid-state batteries, and fuel cells.

To address the fundamental and challenging aspects of these complex systems, we combine first-principles electronic structure theory with multiscale methods and data-driven machine learning approaches. We often compare our computational predictions to experimental results reported in the scientific literature or collaborate directly with experimentalists. Our work is thus highly collaborative and multi-disciplinary, combining expertise from chemistry, physics, materials science, chemical engineering, and computer science.