About

My name is Rob and I’m currently a postdoc at Princeton with Prof. Emily Carter. I got my PhD in chemistry at UPenn with Prof. Andrew Rappe and my BS in chemistry (with a minor in music) at Drexel across the street. Generally speaking, I’m interested in applying first principles and classical molecular dynamics simulations to model a wide variety of material systems such as catalysts, ferroelectrics/relaxors, and photovoltaics. As a chemist, I enjoy studying everything from gas and solution phase molecules to inorganic crystals. Recently, I’ve also become interested in finding ways to more efficiently generate surface phase diagrams using ab initio thermodynamics. To this end, my colleagues at Penn and I developed a software package that performs ab initio grand canonical Monte Carlo simulations, which can be used to sample thermodynamically relevant surface phases. In the future, we’re hoping to make this algorithm more general and efficient so that it can be applied to study a wide range of phenomena like surface hydration or quantum dot growth at different length scales.

Besides my chemistry work, I’m an avid musician and lover of music. I can’t get enough of early Elton John and Ben Folds. I have a mini-recording studio set up in the back room of my apartment where I record vocals, piano, guitar, bass, and drums (using a keyboard that is) all by myself. I’ll post some pictures of the space in the near future. Also, if you search the web hard enough, you may just find some of my recordings and music videos.

I created this web page so that I could keep track of all the cool softwares, papers, and derivations/tutorials I’ve either used or designed/written myself. I hope that this can be a useful resource for those of you in the world of computational materials science and if you have any questions, recommendations for content, or just want to say hi, please feel free to message me on any of these platforms (LinkedIn, ResearchGate, or Twitter) or write me an email at rbwexler@princeton.edu.