Purdue University


World-class graduate students and post-docs

Dr. Brett M. Savoie

Principal Investigator

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.

Dr. Zhao Li

Postdoctoral Researcher

Zhao is working on improving our understanding of organometallic reaction mechanisms. Zhao joined the group in 2023.

Atheena Jenkins

Graduate Student

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 C. Yungbluth

Graduate Student

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.

Hamas Tahir

Graduate Student

Hamas studies the charge and spin transport properties of novel radical polymers, along with a computational approach to device physics in collaboration with Dr. Bryan Boudouris. He joined the group in 2020.

Veerupaksh Singla

Graduate Student

Veeru is working on active learning approaches for efficient exploration of transition state space. Veeru joined the group in 2020.

Tianfan Jin

Graduate Student

Tianfan is working on predicting reaction products and interpretating potential mechanisms via machine-learning. Tianfan joined the group in 2020.

Dylan Gilley

Graduate Student

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 Hsu

Graduate Student

Hsuan-Hao's research focuses on the extension of cyclic compounds to the TAFFI framework. He joined the group in 2020.

Tyler Pasut

Graduate Student

Tyler is extending the TAFFI Component Increment Theory to new chemical properties and across chemical space. Tyler joined the group in 2022

Lawal Ogunfowora

Graduate Student

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 Woulfe

Graduate Student

Michael is using machine learning to model and predict how organic molecules decompose under varying conditions. Michael joined the group in 2021.

Dylan Fortney

Graduate Student

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 Sathyaseelan

Graduate Student

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.

Sai Mahit Vaddadi

Graduate Student

Mahit is developing machine learning methods to accelerate the discovery of transition states for reaction prediction. Mahit joined the group in 2021.

Zhichen Nian

Graduate Student

Zhichen is developing multi-ligands and multiple active site ligands for 2D perovskites using molecular dynamics simulations. Zhichen joined the group in 2022.

Begum Yuksel

Graduate Student

Begum is working on the computational design of mixed conducting polymers. Begum joined the group in 2022.

Esra Ulgey

Graduate Student

Esra is developing molecular dynamics models to simulate the electrolyte degradation in lithium-ion batteries. Esra joined the group in 2022.

Mitchell Haselow

Graduate Student

Mitchell is developing an algorithm to determine reaction mechanisms present in the YARP database. Mitchell joined the group in 2022.

Andrew Marquardt

Graduate Student

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.

Andrew Schofield

Graduate Student

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 Liou

Graduate Student

Yun-Ke is developing predictive methods for discovery of organic radicals in conductive polymers. Yun-Ke joined the group in 2023.


  1. Dr. Bumjoon Seo [Postdoctoral Scholar], 2018-2023
  2. Dr. Stephen Shiring [Postdoctoral Scholar], 2017-2021, The Energy Authority
  3. Dr. Hong Sun [Postdoctoral Scholar], 2020-2021, Lawerence Livermore National Laboratory
  4. Dr. Zih-Yu Lin [Graduate Student (PhD)], 2019-2023, Oli Systems
  5. Dr. Ying Tan [Graduate Student (PhD)], 2018-2023, University of Michigan Postdoc
  6. Dr. Qiyuan Zhao [Graduate Student (PhD)], 2018-2023, University of Michigan Postdoc
  7. Dr. Aditi Khot [Graduate Student (PhD)], 2017-2022, The Energy Authority
  8. Dr. Nicolae C. Iovanac [Graduate Student (PhD)], 2017-2021, Dupont
  9. Sanjay Garimella [Undergraduate Student], 2020-2023, MIT PhD
  10. Alex Hale [Undergraduate Student], 2019-2023, Eastman
  11. Nick Casetti [Undergraduate Student], 2020-2022, MIT PhD
  12. Ryan Brown [Undergraduate Student], 2021-2022, Purdue MS (CS)
  13. Robert MacKnight [Undergraduate Student], 2020-2021, Carnegie Mellon PhD
  14. Mackinzie Farnell [Undergraduate Student], Summer 2019, UC Berkeley PhD