Computational Design of Carbone Catalysts (Spring & Summer 2027)

I am looking for undergraduate researchers to join my lab starting in Spring 2027 and continuing through Summer 2027.

In my group, we use computational chemistry and data science to figure out chemical reaction mechanisms and design catalysts from first principles. We build quantitative, mechanistic hypotheses to predict how reactions work. Our primary focus right now is on carbones, zerovalent carbon compounds with distinctive donor–acceptor bonding that make them compelling, metal-free organocatalysts.

I have 5 funded openings:

NSF (3 positions): We are investigating the fundamental physical organic underpinnings of carbone catalysis. The goal is to understand how catalyst structure dictates function in carbone-mediated hydroborations, combining density functional theory (DFT) calculations with machine learning models to predict reactivity and kinetic hydricities.   

ACS PRF (2 positions): We are modeling catalytic reaction pathways to fix CO2 into value-added N-methyl amines. You will compute multi-step reaction coordinates and use molecular descriptors to understand what governs catalyst thermal stability and prevents catalyst decomposition. 

Commitment 

• Spring 2027: Research for academic credit (Chem 150; typically 4–10 hours per week). You will sit in on weekly group meetings, get onboarded to our computing resources, and begin your project.

• Summer 2027: A full-time, 10-week paid research appointment (40 hours per week) with campus housing support.

What You Will Learn

• Run calculations on our dedicated cluster (>2,800 CPU cores, 3.4 TB aggregate volatile memory, 400 TB storage) using Linux and the SLURM scheduler.

• Compute reaction profiles (intermediates, transition states) using Gaussian and Schrödinger software packages.

• Write/use scripts to parse computational output, organize data, and build models that connect chemical intuition with machine learning predictions.

• Present your work regularly in group meetings, engage in scientific Q&A with labmates, and present findings at regional and national conferences (e.g., MERCURY Consortium, SCCUR, or national ACS meetings).

Application Process

I want to hear how you think about problems. I am not interested in a polished, generic essay generated by an AI chatbot. Please keep your written responses authentic. 

Shortlisted candidates will be invited to a brief oral interview (Dec 8–15) to talk through their responses and discuss the lab.

Before applying, please browse our lab website and read this forum article.

Prompts (Under 300 words total across all 3 prompts): 

• After reading the forum article, pose one specific, probing scientific question about the reaction pathways, bonding models, or computational interpretations discussed. (Do not summarize the paper. I want to see how you interrogate scientific literature. Tell me what confuses you, what assumptions you'd question, or what you would test next.)

• Briefly describe your relevant background or coursework in chemistry, physics, math, or coding. Prior research or programming experience is not required; I value curiosity, persistence, and problem-solving over a specialized resume.

• What do you hope to get out of this research experience, and how does it fit into your broader plans after graduation?