The Group

PHD STUDENTS

1. Mitchell C. Groenenboom (Pitt ChemE) — Jan. 2014 – Apr. 2018 — R.K. Mellon Graduate Fellow (2013–2018); NRC-funded postdoc at NIST (2018–2020); Braskem Fellowship (2017); data scientist at Brembo North America (2020–present) Research: Heterogeneous electrocatalysis and machine-learned interatomic potential development.  Mitch combined density functional theory with neural network potentials to study amorphous and doped titanium oxide surfaces for the oxygen reduction reaction, and used explicit-solvent quantum chemistry to unravel how counter-ions and solvent molecules shape hydride transfers to CO2 and the reduction potentials of aromatic N-heterocycles.

2. Karthikeyan Saravanan (Pitt ChemE) — Jan. 2014 – Dec. 2018 — Pittsburgh Quantum Institute Graduate Fellow (2016); data scientist at Highmark Insurance, Boston. Research: Quantum alchemy and CO2 electroreduction. Karthi launched our group's foray into quantum alchemy methods, and computationally investigated CO2 reduction on doped tin oxides and nitrogen-doped nanocarbons, along with the redox potentials, pKa's, and hydricities of inorganic complexes under electrochemical conditions. Google Scholar 

3. Yasemin Basdogan (Pitt ChemE) — Jan. 2016 – Jan. 2020 — Coull Fellowship (2019); AIChE-CoMSEF Graduate Student Award (2019); tenure-track Assistant Professor of Chemical Engineering, University of Rochester (2023–present). Research: Modeling chemical reactions in solution. Yasemin developed the group's "paramedic treatment" for constructing explicitly solvated reaction mechanisms, applied machine learning to map solvation environments, examined chemistry in mixed solvents, and studied the thermodynamic hydricities of biomimetic organic hydride donors. Google Scholar 

4. Emily Eikey (Pitt Chemistry, co-advised with Jill Millstone) — Sep. 2020 – Nov. 2021 — Physical Chemist at RAND (2022–present) Research: Quantum alchemy beyond ground states. Emily used thermodynamic cycles to evaluate alchemical predictions of atomic energies for excited electronic states, probing where fast alchemical approximations hold up for reactive and electronically excited species. Google Scholar 

5. Charles Griego (Pitt ChemE) — Jan. 2018 – Apr. 2022 — R.K. Mellon Graduate Fellow (2018–2019); NSF Graduate Research Fellow (2019–2022); Science and Engineering Librarian at Carnegie Mellon University Libraries. Research: Faster, more reproducible catalyst discovery through computational alchemy. Chasz benchmarked alchemical methods for carbide, nitride, and oxide catalysts, built easy and reproducible alchemy workflows, and led the group's outlook on computationally guided searches for efficient catalysts across chemical and materials space. Google Scholar 

6. Alex Maldonado (Pitt ChemE) — Jan. 2018 – Apr. 2023 — NSF GRFP Honorable Mention (2019); Teaching Assistant Professor at Pitt Department of Biological Sciences. Research: Solvation modeling with uncertainty quantification and machine learning. Alex quantified uncertainties in solvation procedures for aqueous-phase reaction mechanisms, examined first-principles modeling of chemistry in mixed solvents, and led the development of gradient-domain machine-learning force fields for modeling molecular ensembles. Google Scholar 

7. Lingyan Zhao (Pitt ChemE) — Jan. 2020 – Dec. 2023 — Process Integration Development Engineer at Intel. Research: Water oxidation studies for ozone generation on doped tin oxides.  Lingyan led computational studies of water oxidation mechanisms to elucidating the nature of ozone electrocatalysis reaction mechanisms. Google Scholar 

8. Mel Marciesky (Pitt ChemE, co-advised with Carla Ng) — Sep. 2024 – Apr. 2026 — Starting at Citrine. Research: Computational quantum chemistry benchmarking of PFAs molecules. Mel carried out extensive modeling benchmarkings for understanding accurate methods for modeling PFAs molecules and understanding their chemical bonding. 

MASTER'S (THESIS) STUDENTS

• Yaqun Zhu (Pitt ChemE) — Jan. 2014 – Jul. 2015

• Nguyen Vo (Pitt ChemE, co-advised with Karl Johnson) — Jan. 2015 – Apr. 2017

• Dominick Filonowich (Pitt ChemE, co-advised with Sachin Velankar) — Jan. 2021 – Apr. 2023

MASTER'S (SPECIAL PROJECT) STUDENTS

• Benjamin Carlson (Pitt ChemE) — Jan. 2017 – Apr. 2017

• Junchao Mei (Pitt ChemE) — Sep. 2017 – Dec. 2017

UNDERGRADUATE STUDENTS (Pitt students, more than three months)

• Rohith Amruthur (Pitt ChemE) — Jan. 2014 – Dec. 2014

• Jeffrey Carr (Pitt ChemE) — Jan. 2014 – Apr. 2015

• Yinan Kang (Pitt ChemE) — Sep. 2014 – Sep. 2015

• Charles Hansen (Pitt ChemE) — Sep. 2016 – Apr. 2017

• Angela Leo (Pitt ChemE) — Jan. 2017 – Apr. 2019 — 2017 MCSI summer undergraduate; 2018 SSoE summer undergraduate

• Ethan Henderson (Pitt ChemE) — Jan. 2017 – Apr. 2019 — 2017 MCSI summer undergraduate

• Sarah Newton (Pitt ChemE) — May 2018 – Aug. 2018 — 2018 MCSI summer undergraduate

• Brian Gentry (Pitt MEMS) — Jun. 2018 – Aug. 2020 — 2019 SSoE summer undergraduate; NSF GRFP awarded (2019)

• Eli Lipsman (Pitt ChemE) — Jun. 2020 – Aug. 2020 — 2020 SSoE summer undergraduate

• Elizabeth Niemi (Pitt ChemE) — May 2021 – Aug. 2021 — 2021 MCSI summer undergraduate

• Margarita Prifti (Pitt ChemE) — May 2022 – Aug. 2022 — 2022 MCSI summer undergraduate

• Shamiah Williams (Pitt ChemE) — Sep. 2024 – Dec. 2025

VISITING STUDENTS

• Gina Wagner — summer REU student from Trine University — Jun. 2014 – Jul. 2014

• Alyssa Shorak — high school student — Jun. 2015 – Sep. 2015

• Eric Gottlieb — visiting Carnegie Mellon University chemistry PhD student — Jan. 2014 – Jun. 2015

• Dinesh Sundaravadivelu Devarajan — undergraduate visitor — Jun. 2015 – Jul. 2015 — graduate student at Texas Tech University

• James Dean — summer REU student — Jun. 2015 – Jul. 2015

• Caelin Celani — summer REU student from Washington & Jefferson University — Jun. 2017 – Aug. 2017

• William Belfield — visiting student from University of Loughborough — Feb. 2018 – Jun. 2018

• Peter Fatouros — summer REU student from Clarkson University — Jun. 2019 – Aug. 2019

• Estela Millan — high school student, BASIS Washington DC — Jan. 2021 – Apr. 2021

• Colin Rude — summer REU student from University of Minnesota, Duluth — May 2023 – Aug. 2023