Mariia Ivonina
744 Motooka, Nishi-ku Fukuoka, 819-0395 • m.ivonina@kyudai.jp
I am an early-career researcher with a strong interest in computational chemistry and machine learning. My work focuses on developing and applying quantumc chemistry and atomic simulation to tackle complex molecular and materials science challenges. I am passionate about interdisciplinary research and exploring innovative approaches at the intersection of chemistry, physics, and artificial intelligence.
Research experience
Kyushu University, Platform of Inter/Transdisciplinary Energy Research (Q-PIT)
Postdoctoral researcher • Apr, 2024 — Present
Being a member of a Quantum Computational Science laboratory, my current research is focused on the:
- Applying kinetic Monte Carlo and ML for predicting the magnitude of ionic current in ceramics; device inverse design; atomistic multiscale modeling
- Conducting Molecular Dynamics and Quantum Chemistry calculations as a PI in KAKENHI Start‑Up project - “Targeting ‑1PRF in RNA viruses by small molecules using AI‑assisted computational chemistry tools”
Stockholm University, Department of Materials and Environmental Chemistry (MMK)
Visiting researcher • Dec, 2023 — Feb, 2024
Molecular Dynamics simulation of SARS-CoV-2 pseudoknot alone and in combination with small ligand molecules. This study was conducted during JSPS fellowship.
Kyushu University, Interdisciplinary Graduate School of Engineering Sciences (IGSES)
JSPS-DC2 → JSPS-PD fellow • Apr, 2022 — Mar, 2024
Development of quantum chemistry–machine learning combined methods to elucidate phenomena related to the large biopolymers. This research included investigation of the Guanine:Cytosine→Adenine:Thymine transition mutation that occurs in lesion-containing DNA upon methylation.
Kyushu University, Interdisciplinary Graduate School of Engineering Sciences (IGSES)
Ph.D. student & Research Assistant • Oct, 2019 — Sep, 2022
Development and applying the original quantum chemistry methods in combination with machine learning to calculate properties of polymers. Focus on Elongation method (linear-scale, high-precision method for calculating large aperiodic polymers), which was originally developed and currently is maintained in a host laboratory of Theoretical Material Science.
Tokyo University, Institute for Solid State Physics (ISSP)
STEPS exchange student • Aug, 2018
Studying the machine learning models to predict the oxygen diffusion in solid oxide fuel cells (SOFC).
Saint Petersburg University, Institute of Chemistry
Master student & Research Assistant • Sep, 2017 — Jun, 2019
Using DFT and TD-DFT to study the fluorescent properties of iridium and lanthanide-containing complexes decorated with aromatic organic ligands. The calculations were conducted in collaboration with experimentalist research group.
Saint Petersburg University, Institute of Chemistry
Bachelor student • Sep, 2013 — Jun, 2017
Using Molecular Dymanics and DFT for multiscale modeling of oxygen ion diffusion in YSZ and ScSZ bulk crystals.
Education
Kyushu University
Ph.D, Chemistry and Materials Science • 2019 — 2022
Thesis: "Development of a quantum chemical methodology in combination with machine learning for the theoretical design of functional polymers"
Saint Petersburg University
M.S., Physical Chemistry • 2017 — 2019
- Distinction
Thesis: "The electronic structure of transition metal complexes with heterocyclic ligands contaning an extended aromatic system"
Saint Petersburg University
B.S., Chemistry • 2013 — 2017
Thesis: "Multiscale modeling of oxygen ion diffusion in solid oxides based on ZrO2"
Publications and Presentations
Talk from the IHPCSS 2021
Poster from the MolSci 2023 conference
Awards, scholarships, and acquired research fundings
Junior Researchers Project No.hp250160 “AI‑driven computational tool for targeting ‑1PRF in RNA viruses with small molecules”
Hight Performance Computing Infrastructure (HPCI) • 2025 — 2026
Grant-in-Aid for Research Activity Start-up No.24K23894 "Targeting programmed -1 ribosomal frameshifting in RNA viruses by small molecules using AI-assisted computational chemistry tools"
Japanese Society for the Promotion of Science (JSPS) • 2024 — 2026
Physical Chemistry Chemical Physics Journal Poster Award
10th Asia-Pacific Association of Theoretical and Computational Chemistry Conference (APATCC-10) • 2023
JSPS fellowship
Japanese Society for the Promotion of Science (JSPS) • 2022 — 2024
Grant-in-Aid for JSPS Fellows No.22KJ2450 "Development of an efficient method combining quantum chemistry and machine learning to evolve PCR technology and gene mutation analysis"
Japanese Society for the Promotion of Science (JSPS) • 2022 — 2024
Competitive scholarship for international students in Japan
Otsuka Toshimi Scholarship Foundation • 2020 — 2021
Competitive scholarship
Japan Student Services Organization (JASSO) • 2020
Best Oral Presentation Award
International Student Conference “Science and Progress”, St. Petersburg, Russia • 2017
Bachelor and Master Course Full Scholarship
St. Petersburg University • 2013 — 2019
Links
Social Links
- LinkedIn: https://www.linkedin.com/in/i-m-v/
- Website: https://scholar.google.com/citations?user=chtuq3MAAAAJ&hl=en