Department of Chemistry

We are a theoretical and computational chemistry group, with a focus on molecular quantum mechanics (QM) and electronic structure theory. The main goal of our group is to understand how molecules behave and why. For instance, rather than finding the best catalyst for a particular reaction, we want to understand why a certain catalyst works and another one doesn't. If methods are not available to do a simulation, we develop them. The two principal themes of our research are: light-matter interactions in condensed phase, and heterogeneous catalysis. This includes the simulation of UV/Vis absorption, fluorescence, Raman, and chiroptical spectra of molecules in complex environments, charge transport phenomena in materials, and the catalytic activity of molecular and single-site metal catalysts on amorphous solid support. In order to study these phenomena, we develop quantum chemistry methods based on density functional and coupled cluster theory. We then apply these methods to interesting chemical problems in close collaborations with experimental groups.

Graduate Research: Our group is seeking motivated graduate students with an interest in theoretical and computational chemistry. The research projects involve either the development of new methodologies and computer software to simulate new molecular/materials processes and phenomena or the application of state-of-the-art computational tools to investigate interesting problems in catalysis and spectroscopy in close collaboration with experimental groups (or both!), depending on the skills and interests of each student. If you are interested in learning more, send an email to Dr. Caricato (

Undergraduate Research: We are looking for undergraduate students, from freshman to senior level, interested in doing research in computational chemistry. Only a basic understanding of chemistry is required, i.e., that a molecule is made of nuclei and electrons! We'll take it from there, and design a project that is commensurate with your abilities and interests. The sooner you start, the more you will accomplish! If you are interested in learning more, send an email to Dr. Caricato (


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