Our current research focuses on developing methods to discover new materials using computer simulations. We use different optimization approaches to find chemicals suitable for various applications, including surfactants, functionalized surfaces for selective adsorption, and additives to inhibit or enhance crystallization.
In order to efficiently sample chemical space to discover new materials, we need simulation methods to reliably predict their properties. We use different approaches for this, including quantum chemistry, atomistic simulation methods, and mesoscopic group contribution methods.
Focus Areas - Computer-based discovery of new materials and chemicals. Molecular modeling of solids and structured fluids. Crystallization.