Members

Group Leader (Boss)

Prof. Chris Wolverton

Our group focuses on computational materials science using first-principles quantum mechanical simulations and machine learning to virtually design and discover new materials before experiments. These tools enable materials informatics approaches for exploring large datasets and predicting new compounds, similar to recommendation systems used by Netflix or Amazon.

We are particularly interested in materials for energy and sustainability, including hydrogen storage, batteries, lightweight alloys, fuel cells, and thermoelectrics, as well as topics such as phase transformations and microstructural evolution.

We also develop multi-scale methodologies that link atomistic simulations with Monte Carlo, phase-field, and CALPHAD approaches to overcome size and time-scale limitations, enabling predictive modeling of microstructure evolution and materials properties.

Current Members

The members of the Wolverton Research Group come from many backgrounds including Materials Science, Physics, Chemistry, Mechanical Engineering, and Mathematics. We are open to students from all majors, and if you have a passion for discovering outstanding materials, you are always welcome to become part of our group’s family.

PostDocs

Zhi Li

Current Research

I am working on high-throughput screening of thermoelectric materials, Li-ion battery electrodes, and thin film solar cell materials. For specific candidates, I use DFT calculations combined with Boltzmann transport theory to further unravel the electrical and thermal transport mechanisms.

I also study the calculation of phase diagrams (CALPHAD) and defect chemistry, which gives insight into materials synthesis and modification.

Biography

Postdoctoral fellow Materials Science & Engineering, Northwestern University (present)
Ph. D. Materials Science & Engineering, Wuhan University of Technology (2022)
B.S. Materials Science & Engineering, Wuhan University of Technology (2016)

Contact

zhi.li@northwestern.edu

Hyungjun Kim

Current Research

Theoretical study of Li-ion battery cathode materials
Predicting and screening Li-ion battery cathode materials

Biography

Postdoctoral fellow Materials Science and Engineering, Northwestern University (present)
Ph.D. Mechanical Engineering, Seoul National University (2023)
B.S. Naval Architecture and Ocean Engineering, Seoul National University (2017)

Contact

hyungjun.kim@northwestern.edu

Links

Tzu-chen Liu

Current Research

Ab initio simulations on crystalline disordered materials, including multi-cation disordered rocksalt cathodes, high-entropy alloys, mixed-anion/cation perovskites, and complex transition metal oxides for energy applications.
Theoretical investigations of ground states and finite-temperature order/disorder in cluster-expansion descriptions, and accurate remediation of DFT overdelocalization in complex TM oxides using hybrid functionals and DFT+U.

Biography

Ph.D. Materials Science and Engineering, Northwestern University, Aug 2025
B.S. Materials Science and Engineering, National Taiwan University, Jan 2019

Contact

tzu-chenliu2024@u.northwestern.edu

Woo Cheol Jeon

Current Research

High-Throughput and Machine Learning Studies of Inorganic Layered Structures for Critical Metal Ion Separation

Biography

Postdoctoral fellow Materials Science and Engineering, Northwestern University (present)
Ph.D. Chemical Engineering, Ulsan National Institute of Science and Technology (2020)
B.S. Nanochemistry and Bioengineering, Ulsan National Institute of Science and Technology (2014)

Contact

woocheol.jeon@northwestern.edu

Graduate Students

Dale Gaines II

Current Research

Machine learning, materials discovery, and high-throughput density functional theory (DFT)
Thermal transport, phonons, thermoelectrics

Biography

B.S. Materials Science & Engineering, University of Florida (2018)
- - Minor in Physics

Contact

dalegaines2023@u.northwestern.edu

Links

Elodie Sandraz

Current Research

Nanoparticles, interfaces
Predicting nanoparticle interface morphology

Biography

B.S. NanoEngineering, University of California San Diego

Contact

elodiesandraz2023@u.northwestern.edu

Nathan Smith

Current Research

My current research involves using DFT and cluster expansions to study short-range order in multi-principal element alloys. This work is part of a MURI aimed at connecting short-range order to corrosion and oxidation behavior to enable longer-lasting structural materials.

Biography

B.S. Materials Science & Engineering, Johns Hopkins University (2015-2019)

Contact

nathansmith2024@u.northwestern.edu

Adolfo Salgado-Casanova

Research Interests

Cathode materials, quantum chemistry calculations, catalysis, high throughput DFT calculations, machine learning

Current Research

Databases and machine learning for materials design, synthesis, and discovery - Benchmarking interfacial energy calculations
Predicting and screening materials for lithium-ion battery cathodes

Biography

Industrial experience (Designing chemical engineering processes and researching pulp mill processes), Chile - 2016 to 2020
M.S. in Chemical Engineering, University of Concepción, Chile - 2017
B.S. in Chemical Engineering, University of Concepción, Chile - 2015

Interests

Trekking in national parks, astrophotography, and juggling. Lately learning guitar/ukelele

Contact

asalgado@u.northwestern.edu

Dohun Kang

Current Research

Theoretical study of the structure-property relationships of nanomaterials
Machine learning prediction for materials properties

Biography

M.S. School of Chemical Biological Engineering, Seoul National University (2021)
B.S. School of Chemical Biological Engineering, Seoul National University (2019)

Contact

dohunkang2026@u.northwestern.edu

Jacob Pietryga

Current Research

High-Throughput Materials Discovery
Predicting and Screening Nanoparticle Megalibraries

Biography

B.S. Materials Science & Engineering, University of Michigan (2021)

Contact

jacobpietryga2026@u.northwestern.edu

Shima Shahabfar

Current Research

Doping strategies to enhance thermoelectric performance
Thermal and electrical transport
Chemical bonding in materials design

Biography

M.S. Physical Chemistry, Shahid Beheshti University (2022)
B.S. Chemistry, Shahid Beheshti University (2020)

Contact

shimashahabfar2027@u.northwestern.edu

Chang-Ti Chou

Current Research

Interfacial structures prediction using minima hopping method
Proton conductivity across grain boundary

Biography

M.S. Materials Science & Engineering, National Yang Ming Chiao Tung University (2021)
B.S. Materials Science & Engineering, National Chiao Tung University (2019)

Contact

chang-tichou2027@u.northwestern.edu

Links

Yichen Li

Current Research

High-Throughput Materials Discovery
Property - Structure relationships of nanomaterials

Biography

M.S Materials Science & Engineering, Imperial College London, UK (2022)
B.S Physics, King's College London, UK (2021)

Contact

yichenli2028@u.northwestern.edu

Jiaqi Feng

Current Research

Phonons
High-throughput DFT calculations
Phase stability and phase diagrams

Biography

M.S. Chemical Engineering, University of California San Diego (2024)
B.S. Chemical Engineering, University of California San Diego (2023)

Contact

jiaqifeng2029@u.northwestern.edu

Jiwon Sun

Current Research

Characterization Method of Nanoparticles
AI for Materials Science
Computational Science (DFT and MD)

Biography

M.S. Mechanical Engineering, Soongsil University (2025)
B.S. Mechanical Engineering, Soongsil University (2023)

Interests

Weight training, Playing guitar, Drinking, Cooking

Contact

JiwonSun2030@u.northwestern.edu

Links

Bruno Banas

Current Research

Composition-Structure relationships of Nanoparticles
MC simulations of nanoparticle phases

Biography

M.S. Physics, University of Liége, Belgium (2023)
M.S. Materials Science, Technical University Darmstadt, Germany (2023)
B.S. Physics, University of Groningen, Netherlands (2021)

Interests

Bouldering, running, hiking in nature, music

Contact

brunobanas2030@u.northwestern.edu

Links

Chung Hsuan (Jonathan) Shan

Current Research

AI for Materials Science
Computational Science (DFT)

Biography

B.S. Materials Science and Engineering, University of Toronto (2024)

Interests

Basketball, Golf, Poker

Contact

chungshan2030@u.northwestern.edu

Links

Seunghan Lee

Current Research

AI for Chemical and Materials Science
Atomic Simulations for Surface Science
Surface Reconstruction of Electrocatalysts

Biography

M.S. Chemical and Biomolecular Engineering, Sogang University (2023)
B.S. Chemical and Biomolecular Engineering, Sogang University (2021)

Interests

Playing Soccer, Running, Watching Baseball, Reading Books

Contact

SeunghanLee2029@u.northwestern.edu

Links

Current Research

Biography

Contact

Master Students

Ruijie Zhu

Yue Li

Dongshu Wang

Zhe Luo

Qing Dong

Yishan Shi

Chonghao Peng

Undergraduates

Grace Lu

Julija Vinckeviciute

Michelle Chen

Scott Grindy

Jihye Park

Wenhao Sun

Sail Wu

Yang Yu

Kareem Youseff

Kyle Bushick

Roland G St. Michel

Colton Gerber

Alumni

Graduate Students

Tzu-chen Liu (2025) - Postdoc in Northwestern University

Andrew Lee (2023) - Postdoc in Argonne National Laboratory

Jiahong Shen (2023) - Soft Engineering in Meta

Sean Griesemer (2023) - Research Science at UL Research

Bianca Baldassarri (2023) - Teaching Fellow at Science Cource

Shane Patel (2023) - Researcher at Element Energy

Abhijith Gopakumar (2022) - Senior Cloud Engineer · QuesTek Innovations LLC

Cheol Peter Park (2021) - Researcher at SAMSUNG Semiconductor

Eric Schwenker (2021) - Senior Computer Vision/Machine Learning Engineer at Dandy

Xia Hua (2020)

Vinay I. Hegde (2019) - Research Scientist at Deepmind

Mohan Liu (2019) - Manager at CCC Intelligent Solutions

Zhenpeng Yao (2018) - Professor at Shanghai Jiao Tong University

Zhi Lu (2018) - Data Science at Uptake

Soo Kim (2017) - Senior manager at RIVIAN

Antoine Emery (2017) - Researcher at Syensqo R&D

Kyoungdoc Kim (2017) - Professor at POSTECH

Logan Ward (2016) - Researcher at NVIDIA

David Snydacker (2016) - President & CTO at Lilac Solutions

Muratahan Aykol (2015) - Researcher at Google Deepmind

Jeff W. Doak (2015) - Software Engineer at Jump Trading LLC

Ahmed Issa (2014) - Director of Autos & Industrials Group at Alvarez & Marsal

Scott Kirklin (2014) - Member of Technical Staff at Anthropic

Yongli Wang (2014) - Quantitative Developer Intern at Blooomberg LP

Alexander Thompson (2013) - Manager at WB Games

Wei Chen (2012) - Professor at University at Buffalo

Bryce Meredig (2012) - Founder of Travertine Labs LLC

PostDocs

Koushik Pal - Assistant Professor of Physics, IIT Kanpur

Shiqiang Hao - Leidos Research Support Team, National Energy Technology Laboratory

Jiangang He - Assistant Professor at the School of Mathematics and Physics

Yi Xia - Assistant Professor, Mechanical & Materials Engineering, Portland State University

Yizhou Zhu - Assistant Professor at Westlake University

Kyle Michel - Researcher at Meta

Jishnu Bhattacharya - Assistant Professor of Mechanical Engineering, IIT Kanpur

James Saal - Sr. Director of External Research Programs at Citrine Informatics

Yongsheng Zhang - Professor at Qufu Normal University

Dilpuneet Aidhy - Professor at Clemson University

William Counts

David Farrell - System Engineer at ITK Engineering

Swetha Ganeshan

Heine Hansen - Associate Professor at DTU

Asegun Henry - Professor in Department of Mechanical Engineering at MIT

Zugang Mao

Dongwon Shin - Senior R&D Staff Member of Materials Science and Technology Division, Oak Ridge National Laboratory

Maximilian Amsler - Scientist at Cornell University

Vancho Kocevski - Manaqing Director at Michigan Institute for Computational Discovery & Engineering (MICDE)

Shahab Naghavi - Professor in Computational and Physical Chemistry at SBU

Bi-Cheng Zhou - Professor in Department of Materials Science and Engineering, University of Virginia

Eric Isaacs - Scientist at HRL Labs

Ziliang Wang - AI Chief in CATL

Zhen Jiang - Assistant Professor in Department of Chemistry at Middle Tennessee State University

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