Electron Mobility Analysis of Covalent Organic Frameworks

One of the most important projects to my development as a student that also had a significant impact on the direction of my career path, was an investigative project focused on developing computational chemistry methodology while evaluating three novel 2D covalent organic frameworks for their potential use as bulk photovoltaic materials. I spent the summer of 2021 in Dr. Tim Kowalczyk’s research group becoming familiar with the behavior of three structures, where I analyzed molecular dynamics trajectories and computed electronic couplings to evaluate electron and electron-hole mobility properties. By carrying out meta-analyses, I learned foundational concepts in linear algebra and used that knowledge to calculate distances and angles between structure fragments, revealing the distributions of various molecular measures and their effects on electronic couplings across the trajectory. Not only did this project supply me with theoretical knowledge in organic chemistry and molecular physics, but it gave me experience working within a computational environment using tools like Python and Q-Chem.

The report summarizing my work and my findings is given below. This document leaves the process of writing shell scripts and python programs largely unmentioned, however they were a large portion of the project's work.

In addition to a final report, I also created a research poster and presented said poster at the 2021 Murdock College Science Research Conference in Vancouver, WA.