Recruiting: Master’s student
We are recruiting one additional government-funded master’s student for Spring 2027. Contact Prof. Dong-Hwa Seo at [email protected] or lab leader Hojoon Kim at [email protected].
View opening →CMDD @ KAIST
We develop battery materials by combining computation, AI and experiments.
We study how materials work and how to design them. Our research connects battery-material problems with atomistic modelling, AI and experimental methods.
CONNECTED DISCOVERY
Explore a method. Discover the connections.
Battery materials
The scientific problems connect the methods: structure, ion transport, redox chemistry and stability.
Explore the related theme →Two InnoCORE postdoctoral openings · January 2027 | Graduate study · Spring 2027View openings →
Computational Materials Design & Discovery LabDepartment of Materials Science & Engineering
Overview
Understanding materials. Accelerating discovery.
We combine experimental and computational methods to understand materials properties and reaction mechanisms at the atomic scale and develop new energy storage materials, including electrodes and solid electrolytes for rechargeable batteries. First-principles calculations and density functional theory (DFT) connect atomic and electronic structures with ion transport, electrochemical reactions and degradation. Synthesis, characterization and cell testing help us discover new materials and validate predictions.
We also combine artificial intelligence (AI), machine learning (ML) and robotics in self-driving laboratories to accelerate battery materials development. These platforms collect large experimental datasets, search for promising materials, optimize compositions and synthesis conditions, and test predictions from AI and atomistic modeling through synthesis and measurements.
Keywords: lithium-ion batteries, electrodes, solid electrolytes, first-principles calculations, density functional theory (DFT), artificial intelligence, machine learning, self-driving lab.
Explore our research →
Research themes
Different methods.
Connected questions.
Explore the materials we study and the methods we develop. A project can connect more than one theme.
01
Understand the material.
Improve the design.
Discovering new electrode and electrolyte materials and understanding how local structure, synthesis pathways and reaction mechanisms govern ion transport, energy storage and degradation.
The connection
Atomistic simulation, AI-assisted analysis and experimental validation.
From the lab · Past 12 months
Latest research & news.
Recruiting: InnoCORE postdoctoral fellows at KAIST
Two postdoctoral positions are available through the UNIST InnoCORE program, with research based at KAIST. Help expand AI agents and self-driving laboratories for battery materials discovery. Send your CV and research plan to [email protected].
View opening →CMDD proposal approved for Anthropic’s AI for Science program
Our proposal for a hardware-aware AI agent for self-driving laboratories in battery materials research has been approved. Led by Prof. Dong-Hwa Seo with Seongmin Park and Dr. Jackie Yik, the team aims to use Claude to support laboratory automation, beginning with automated slurry casting.
About the program ↗Cooperative-solvation electrolyte research featured in the news
Our joint study with UNIST examines how two strongly solvating solvents work together to improve lithium-metal battery cycling. The ACS Nano paper was featured in the news on 12 October.
Read news ↗Understanding and improving moisture stability in sulfide solid electrolytes
Two complementary studies in Nature Communications and Advanced Science connect continued moisture-induced degradation in Li6PS5Cl to local tetrahedral rotations. Al and Se co-substitution improves air stability by suppressing these rotations and making water adsorption less favorable.
Read on LinkedIn ↗Hojoon Kim awarded doctoral research funding
Hojoon Kim has been selected for the 2026 Doctoral Student Research Grant (박사과정생연구장려금지원). Congratulations, Hojoon!
Meet Hojoon →Battery research discussions at UNIST
The group joined the fifth forum on the latest research and development trends in secondary batteries at UNIST.
View lab life →Ion-gradient leveling through salt-bridge-inspired porous membrane-lithium assembly
Energy Storage Materials
Read paper ↗Poster award for Jaekyeong Han
Jaekyeong Han received a poster award at the LG Energy Solution Industry–Academia Conference for work on sodium-ion battery electrolytes using an autonomous battery system.
More lab news →Non-flammable electrolyte design featured in the news
A joint study with Kyungpook National University and ETRI examines electrolyte design for high-nickel lithium batteries, connecting non-flammability with electrochemical performance. The findings were published in Small.
Read news ↗Hojoon Kim selected for a graduate excellence scholarship
Hojoon Kim has been selected for the 2026 Graduate Excellence Scholarship in Science and Engineering from the Korea Student Aid Foundation. Congratulations, Hojoon!
Meet Hojoon →Poster awards at KSIEC and KECS
Hojoon Kim and Yeham Kang received poster awards at KSIEC; Min-Jeong Gong received a poster award at KECS.
Read news →Fast and direct diagnosis of states of health for the spent batteries
Energy Storage Materials
Read paper ↗AI Co-Scientist Challenge Korea award
Jaewoong Lee, Dongwoo Kim and Seongmin Park received a KISTI Excellence Award for their collaborative AI-scientist platform.
Read news →Oxychlorination research in the news
Jae-Seung Kim and Heeju Park’s work on halide solid electrolytes, published in Advanced Energy Materials, received media coverage.
Read news →KAIST Future-Leading Technology selection
High-speed autonomous synthesis for next-generation cathode materials was selected among KAIST’s 2025 Future-Leading Technology Research Achievements.
Read news →Frozen organic electrolytes featured in the news
Minjun Kwon’s Advanced Materials study was featured in national science and energy media.
Lab news →Li1+xTaOxF6-x oxyfluoride solid electrolytes with amorphization-driven enhancement of ion conduction channels for 5 V all-solid-state batteries
Journal of the American Chemical Society
Read paper ↗Halide electrolyte research featured in broadcast news
Jae-Seung Kim’s Nature Communications study was covered by KBS and YTN Science.
Lab news →Three poster awards at the Fall KECS meeting
Jae-Seung Kim, Yoo-Jong Park and Yoon-Seong Kim received Best Poster Awards.
Lab news →Dong-Hwa Seo joins the Energy Storage Materials editorial board
Appointed to the journal’s advisory editorial board.
Lab news →KAIST technology innovation and global collaboration awards
Dong-Hwa Seo received excellence prizes for technology innovation and global research cooperation.
Lab news →KoMaP AI competition award
Dongwoo Kim, Yeham Kang and Seongmin Park received an excellence award in the KIAT competition.
Lab news →KAST roundtable on AI and materials science
Dong-Hwa Seo joined discussions on AI laboratories and materials research.
Lab news →Work with us
Bring your questions.
Build on ours.
Find your research interests in our themes, or start a conversation about a materials problem.