We are actively seeking new doctoral and postdoctoral students in chemical engineering, chemistry, and physics to work in the area of computational nanomaterial science and heterogeneous catalysis.
    Our primary research goal in these areas is to use computer simulations to obtain a deeper – molecular – understanding of the self-assembly process in catalyst synthesis, the structure of small metal clusters on high-surface-area supports, and the structure-performance relationship of single-site heterogeneous catalysts. The goal of our research is to elucidate the physical effects that must be considered for the design and production of highly selective heterogeneous catalysts with a long lifetime. Due to the high selectivity and activity of designed catalytic materials, chemical processes can make better use of the world’s limited resources and become more environmentally benign.
    Despite significant advances in computer algorithms and the increasing availability of computational resources, molecular modeling and simulation of large, complex systems at the atomic level remains a challenge and is currently limited to relatively simple, well-defined materials. To enable simulations of complex systems that accurately reflect experimental observations, continued advances in modeling potential energy surfaces and statistical mechanical sampling are necessary. While studying systems relevant for catalysis, we develop new theoretical and computational tools for the investigation of these complex chemical systems. Our tool development efforts are at the interface between engineering, chemistry, and physics, and are rooted in classical, statistical, and quantum mechanics with a special focus on novel multiscale methods.

Doctoral Scholarships are available to outstanding students for graduate studies in the following areas:

Postdoctoral Fellowships are available to outstanding scientists and engineers with background in molecular simulations, multiscale modeling, computational chemistry, and computational material science.