Alexandra McIsaac

I am a computational chemist interested in gaining simple insight from complicated systems. 

I use simulations and modeling to study materials and molecular systems. I have expertise using a variety of methods, including quantum mechanical simulations, molecular dynamics, phenomenological modeling, and machine learning. I have used these techniques to study a wide variety of systems, from small molecule catalysts to large periodic materials. I also have data science experience, as using simulations to answer a given question requires building data processing and analysis pipelines to translate large datasets into relevant physical properties. Developing this work has given me experience communicating with a variety of audiences, including experimentalists and computationalists in both industry and academia.