Our research group is interested in the discovery, design, and characterization of new soft functional materials through computational chemistry. To this aim, our team develops and applies molecular simulations to study the intricate interactions and dynamics of molecules, materials, and chemical processes through automated frameworks. By leveraging the power of high-performance computing, we seek insights into the behavior at the molecular level. As a computational chemistry group, we are dedicated to advancing the field but also addressing real-world challenges such as the design of organic crystals with tailored properties, sustainable polymers, post-lithium-ion batteries, and more.
Our research group uses computational chemistry methods and machine learning to solve the challenges in designing new soft materials. To this end, we actively work on developing new computational methods that can be generalized to other research areas as well. Our expertise lies in characterizing the properties of organic molecular crystals as well as polymeric materials by utilizing methods such as quantum chemistry, semiempirical, classical, and enhanced sampling to bridge the gap in length/time scales of the typical simulations.