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)