University of Virginia · Chemical Engineering

Paolucci Research Group

Computational Catalysis

We use molecular simulation to understand chemical reactions at interfaces, predict catalyst behavior, and model catalyst synthesis and deactivation. We combine quantum and classical simulation methods with available machine-learning potentials, machine learning, and Monte Carlo simulation. We work closely with experimental collaborators to validate our models and test their predictions.

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From the Group

Recent News

September 2026

Congratulations to Mohan for co-organizing the UVA Chemical Engineering Research Symposium (CHEERS 2026) and to Maria Victoria for winning 2nd place poster in the Energy and Environment category!

August 2026

Congratulations to Maria Victoria and Mohan for winning 2nd and 3rd place, respectively, in the UVA ChE Summer Seminar Series!

July–August 2026

Congratulations to Kelsey and Maria Victoria for passing their Ph.D. Proposals and advancing to candidacy!

June 2026

Maria Victoria and Jason presented their research at the CECAM Workshop on Physics-Aware Machine Learning for Molecules and Materials at Cornell Tech in New York City.

April 2026

Congratulations to Mohan for winning the Achievement Rewards for College Scientists (ARCS) Metro Washington Chapter (MRC) scholarship!

April 2026

Congratulations to Sugu for winning the Louis T. Rader Chemical Engineering Prize!

Maria Victoria RC Exhibition poster award

April 2026

Congratulations to Maria Victoria for winning a poster award at the RC Exhibition!

April 2026

Congratulations to Dr. Sugandha Verma for successfully defending her PhD!

March 2026

Congratulations to Mohan and Kelsey on presenting their research at ACS Spring and receiving the ACS Catalysis - ChemCatBio Graduate Student Award!

March 2026

Maria Victoria, Kelsey, Jason, Mohan, Brundhaa, Stanley, Henry, and Eddie attended the 2026 Southeastern Catalysis Society conference and presented their research. Congratulations to Maria Victoria for winning a Poster Award!