H.S. Kim†, Y.Y. Kim†, H. Na†, Y.-H. Seo, S.J. Na, S. Lee, , J. Jang, D. Kim, Y. Ju, S.-M. Yoo, J.Y. Park, B.J. Kang, G.H. Gu, T.J. Shin, J. Lee*, N.J. Jeon*, E.H. Jung*. Amorphous π-Conjugated Passivator Facilitates Widening Process Window for Reliable Perovskite Solar Modules. Adv. Energy Mater., Accepted (2026).
Research Interest
My research interests focus on understanding chemical phenomena at the microscopic level through computational chemistry methodologies and accelerating these investigations using AI. Based on this fundamental understanding, I aim to explore and design novel materials and catalysts.
Ab initioMolecular DynamicsML PotentialMachine LearningScreeningCatalystMaterials Design
Technical Skills
Computational Chemistry
- Ab initio calculaton: Psi4, PySCF, GAMESS-US, Gaussian, ORCA, CP2K etc.
- Molecular Dynamics: OpenMM, ASE
- Modeling & Simulation: scikit-learn, pytorch, Training ML potentials
Scientific Skills
- HPC server & scheduling e.g. PBS, SGE
- Dataset handling (HDF5, SQL)
- Data visualization
Development Skills
- Workflow automation
- Python packaging & deployment
- Git, Cloud service, API
Research Experience
Bachelor's ThesisMarch 2025 - Present
Lab of Ultrafast Spectroscopy, Korea University (Sejong) · Prof. Jae Yoon Shin
- Investigated dynamic behavior of ionic liquids in porous filters (Polyethersulfone and Anodisc)
- Performed molecular dynamics calculations using force fields and fine-tuned ML potentials
- Built simulation systems and analyzed dynamic trajectories to determine diffusion coefficients
CURT Research ProgramJuly 2025 - Present
Laboratory of Inorganic Chemistry, Korea University (Sejong) · Prof. Ho-Jin Son
- Studied reaction mechanisms of homogeneous transition metal catalysts using DFT and MLP methods
- Computed Gibbs energy profiles through various levels of DFT
- Developed automated job submission scripts and established workflows for Gibbs energy profile calculation
Winter InternshipJanuary 2025 - February 2025
The Meta Lab, KENTECH · Prof. Geun Ho Gu
- Fine-tuned universal MLP models for heterogeneous catalyst systems
- Reproduced surface adsorption energies using MLP and compared results with DFT
Project SemesterJuly 2024 - December 2024
Lab of Ultrafast Spectroscopy, Korea University (Sejong) · Prof. Jae Yoon Shin
- Collected and preprocessed organic molecule dataset (10K samples) using the PubChem API
- Performed large-scale ab initio calculations (50K) and built normal mode perturbed molecular dataset
- Fine-tuned ANI Machine Learning Potentials (MLP) to improve accuracy in transition state regions
- Conducted MLP-based molecular dynamics simulations of carbon polymerizations and acetylene annulation reactions
- Developed Python package for MLP-based distortion interaction analysis calculations
Publications
Education
InstitutionKENTECHPeriodMarch 2026 - PresentDegreeIntegrated M.S./Ph.D. ProgramDepartmentDepartment of Energy EngineeringAdvisorProf. Geunho Gu
InstitutionKorea University (Sejong)PeriodMarch 2019 - February 2026DegreeB.S. in Advanced Material ChemistryGPA4.12 / 4.5
Selected Projects
Distortion Interaction Analysis
- Implemented ASE interfaces for distortion interaction analysis calculations
- Enabled flexible computations and streamlined computational workflows
Molecule Aligner
- Developed a Python package for merging, interpolating, and aligning molecular trajectories
- Enabled construction of smooth, multi-step reaction pathways from mixed molecular inputs
Molecular Visualizer
- Developing molecular visualization tools including ASE-native viewer aseview and OverlayMol
- Supports visualization of molecular normal modes, overlay diagrams, and animations with publication-ready quality
ASE Community Code Development
- Implemented ASE calculator interfaces for g-xTB, PySCF, MLatom, and XequiNet
- Developed optimizer wrappers for asemcd and geomeTRIC to enhance integration of ASE-centered workflows
Scholarships
Chi-Woo Lee Scholarship
Korea University
2025
KRW 5,000,000
Academic Excellence Scholarship
Korea University
2025
KRW 2,350,000
Awards & Honors
Excellent Research Report Award
S-CURT Research Program, Korea University
2025
Research Grants
Project Semester Research Grant
Korea University
2024
KRW 1,500,000
Additional Activity
ProgramData Science BootcampPeriodFebruary 2024 - July 2024DescriptionCompleted a 6-month intensive course on data science and machine learning
Military Service
BranchRepublic of Korea ArmyRankSergeant · Mandatory Military ServicePeriodApril 2021 - October 2022