World-class graduate students and post-docs
Brett has decades of experience in computational methods development and simulations applied to characterizing, predicting, and designing organic molecules and materials. As a faculty member he is focused on sustaining a world-class research team and cultivating the success of the talented researchers that work in the group. In August 2022, Brett was promoted to the Charles Davidson Associate Professor of Chemical Engineering.
Zhao is working on improving our understanding of organometallic reaction mechanisms. Zhao joined the group in 2023.
Soumi is working on methods and software development, and simulations associated with chemical machine learning and reaction prediction projects. Soumi joined the group in 2024.
Ericka is working on degradation chemistry reaction prediction and machine learning for property prediction. Ericka joined the group in 2024.
Atheena is studying the correlation between conjugated oligomers’ structure and morphology with their optical dielectric properties using theory and ellipsometry as well as computationally investigating the degradation pathways of small molecules during redox processes. Atheena joined Purdue in 2017 and is advised by Dr. Jianguo Mei (chemistry).
Jack is studying super-cooled liquids and glasses using molecular dynamics simulations. Jack joined the group in 2018 and is co-advised by Jim Caruthers.
Veeru is working on active learning approaches for efficient exploration of transition state space. Veeru joined the group in 2020.
Tianfan is working on predicting reaction products and interpretating potential mechanisms via machine-learning. Tianfan joined the group in 2020.
Dylan is developing modeling techniques for reactive systems involving organic conductive materials. He also investigates structure-property relationships in radical polymers. Dylan joined the group in 2020.
Hsuan-Hao's research focuses on the extension of cyclic compounds to the TAFFI framework. He joined the group in 2020.
Tyler is extending the TAFFI Component Increment Theory to new chemical properties and across chemical space. Tyler joined the group in 2022
Lawal is studying the degradation mechanisms of organic semiconductors using both physics-based and empirical methodologies. Lawal joined the group in 2021 and is jointly advised by Dr. Jianguo Mei (Chemistry).
Michael is using machine learning to model and predict how organic molecules decompose under varying conditions. Michael joined the group in 2021.
Dylan is developing molecular dynamics models of radical polymers to understand how radical chemistry and organization affect conductivity. Dylan joined the group in 2021.
Vignesh is developing reactive molecular dynamics methods to simulate the decomposition mechanisms of solid electrolyte interfaces (SEIs) in batteries. Vignesh joined the group in 2021.
Mahit is developing machine learning methods to accelerate the discovery of transition states for reaction prediction. Mahit joined the group in 2021.
Zhichen is developing multi-ligands and multiple active site ligands for 2D perovskites using molecular dynamics simulations. Zhichen joined the group in 2022.
Begum is working on the computational design of mixed conducting polymers. Begum joined the group in 2022.
Esra is developing molecular dynamics models to simulate the electrolyte degradation in lithium-ion batteries. Esra joined the group in 2022.
Mitchell is developing an algorithm to determine reaction mechanisms present in the YARP database. Mitchell joined the group in 2022.
Andrew is developing predictive methods to determine structure-function figures of merit of radical structures utilized in mixed conducting polymers. Andrew joined the group in 2022.
Drew is working on developing machine learning models for reaction deduction and product determination from different analytical techniques. Drew joined the group in 2022.
Yun-Ke is developing predictive methods for discovery of organic radicals in conductive polymers. Yun-Ke joined the group in 2023.
Thomas is working on chemical reaction and reaction network modelling, including expanding on the group's previous work with the YARP and YAKS software packages, with the goal of 2-way network exploration. Thomas joined the group in 2024.
Bryan is developing few-shot capable property prediction models for data-scarce scenarios. Bryan joined the group in 2024.