(7eo) Integrating Computational Chemistry Techniques to Understand Complex Chemical Reactions

My research employs Density Functional Theory and Wave Function-based methods to understand catalytic reaction mechanisms, including heterogeneous, homogeneous, and/or photo-activated reactions. In addition, I have considerable knowledge regarding the modeling of hard matter-soft matter interactions. Building upon my wide range of research experience, I plan to develop a synergistic research program that encompasses the different subfields of computational catalysis, such as homogeneous, heterogeneous, and photocatalysis, by combining the valuable ideas, concepts, and techniques developed in each field and applying them to complex problems at the interfaces of these fields. I believe this approach is the key element for modeling and gaining valuable insight into important complex chemical reactions under realistic conditions. Examples of problems that can benefit from such an approach include the dynamical aspects of supported nanoparticle catalysis, modeling of photoelectrochemical cells, and interfacial phenomena at solid-liquid interfaces. Last but not least, I have a keen interest in developing computational tools and frameworks that can help to disseminate these new approaches to the research community.

Teaching Interests:

My envisioned contributions to teaching involves instilling in the younger generations the ‘engineering approach’ which allows one to break down larger problems into manageable smaller tasks, and eventually solving the questions that seemed unsolvable at first glance. It is my belief that the inclusion of state-of-the-art research findings in teaching is one of the best ways to foster an engineering mindset, as well as promote and maintain the curiosity and open-mindedness of students to novel ideas. Integrating research with teaching would allow students to develop their self-motivation and drive to search for new interesting problems and potential solutions on their own. For this reason, I would like to develop undergraduate and graduate Catalysis and Molecular Modelling electives that are related to my own research interests.