Designing Advanced Materials with Novel Molecular Orbitals

Project Title: Designing Advanced Materials with Novel Molecular Orbitals

Principle Investigator: Talat Rahman

Example of reconfiguration of frontier orbitals. In this figure, frontier orbitals of hexagonal boron nitride with nitrogen vacancy transfers to CO2 upon it adsorption.

Project Description:

Theoretical and computational modeling research conducted in our group focus on the interaction of molecules and solid materials, not only at atomic scale but also at molecular-orbital levels, emphasizing on low dimensional materials, from the understanding of which strategies are proposed for the design of novel functional materials with superior properties for future applications. Our research methodologies includes classical molecular dynamics, quantum mechanics, density functional theory, to name a few. Moreover, we also utilize data science and machine learning methods for aiding the research and discovery of advanced materials.

Successful applicants interested in summer projects in our research group will work closely with graduate students to participate in on-going projects. Applicants will be able learn and/or advance their knowledges, skills and experiences about high performing computing (HPC), computer programing, visualization, computational simulations, and most importantly physical and chemical properties of materials involved in research projects. Even though prior programing experience (python, C++, Fortran…) is preferred, all applicants are welcomed and specific projects will be determined based on interests and experience level of applicants.