Target a function
Start with desired electrochemical, electronic, or interfacial behavior rather than a fixed composition.
Solid-state physics · first-principles calculations · inverse design
Inverse Materials Design
Inverse materials design starts with the property we need, not with a random list of compounds. We translate a target function into electronic, structural, defect, and transport descriptors, then use first-principles calculations and data-driven screening to find material mechanisms that can survive realism checks and experimental testing.
Property first
Start from a target response: voltage, conductivity, stability, selectivity, or storage.
Mechanism resolved
Map the target to band edges, defects, ions, interfaces, and local bonding.
Testable output
Return candidates, descriptors, and design rules that collaborators can check.
Scientific vision
Design from mechanism, not guesswork
The group develops physical insight and practical computational workflows for solid-state materials where structure, defects, disorder, and interfaces define performance.
Resolve the real structure
Account for local symmetry breaking, polymorphous configurations, defects, disorder, and active interfaces.
Build descriptors
Turn first-principles data into interpretable relationships between atomic structure and target properties.
Guide synthesis
Prioritize candidates and conditions that have a credible path to experimental realization.
Research focus
Atomic insight for materials that must actually work
Current directions include energy-storage materials, intrinsic defects and doping, polymorphous compounds, and gapped-metal systems where small structural changes have large consequences.
Energy storage
Hard carbon, polymer electrolytes, ion transport, plateau capacity, and interface stability.
Defects and doping
Intrinsic defects, antidoping, non-stoichiometry, and property control in real compounds.
Polymorphous materials
Local symmetry breaking in materials that appear high-symmetry in averaged measurements.
Gapped metals
Electronic structure, dielectric response, and Casimir-Lifshitz behavior in unusual conductors.
Recent papers
Selected 2026 work
Rational design principles for Na- and Li-ion carbon anodes from interlayer spacing control
Defines practical interlayer-spacing targets for Li and Na storage in carbon anodes using first-principles and cluster-expansion modeling.
Corresponding author: O. I. Malyi
DOI: 10.1103/g52s-znhz
Lattice reconstruction strategy for fast-charging plateau-type hard carbon anode
A hard-carbon reconstruction route balances interlayer distance, crystallite width, and interface chemistry for ultra-long-life sodium-ion batteries.
Corresponding authors: O. I. Malyi, Y. Tang
DOI: 10.1039/D6EE00708B
Polyamine-mediated proton/TFSI- dual capture enables high-voltage PEO-based all-solid-state Li batteries
A stabilization strategy suppresses acid-catalyzed PEO degradation and improves high-voltage all-solid-state lithium battery cycling.
Corresponding authors: O. I. Malyi, Y. Tang
DOI: 10.1002/adma.202520538Latest news
Hard-carbon lattice reconstruction paper published in Energy & Environmental Science
The study reports a fast-charging plateau-type hard carbon anode with long cycle life by tuning graphitic domains and solid-electrolyte interphase chemistry.
Corresponding authors: O. I. Malyi, Y. Tang
DOI: 10.1039/D6EE00708BRational design principles for Na- and Li-ion carbon anodes
The work establishes spacing-dependent design rules for alkali-metal intercalation in expanded graphite and hard-carbon-relevant domains.
Corresponding author: O. I. Malyi
DOI: 10.1103/g52s-znhzPolyamine-mediated proton/TFSI- dual capture for high-voltage PEO-based ASSLBs
Corresponding authors: O. I. Malyi, Y. Tang. Advanced Materials, 2026.
Lewis-acid fluorides for high-performance solid-state polymer electrolytes
Corresponding authors: O. I. Malyi, Y. Tang. 2026.
Welcome Dr. Andrés Felipe Usuga
Dr. Andrés Felipe Usuga joined Ensemble3 as a postdoctoral researcher focused on hard carbon materials for sodium-ion batteries.
Breaking diffusion limit in ester-flame-proof Na-ion electrolytes
Corresponding authors: Y. Zhang, O. I. Malyi, Y. Tang. Angewandte Chemie, 2025.
Pushing slope- to plateau-type behavior in hard carbon for sodium-ion batteries
Corresponding authors: O. I. Malyi, Y. Tang, X. Bao. Energy & Environmental Science, 2025.
Surface-confined disordered hydrogen bonds enable efficient lithium transport
Y. Fan, O. I. Malyi, H. Wang et al. Angewandte Chemie, 2025. Equal contribution; hot paper.
Unveiling defect physics in gapped metals
Corresponding author: O. I. Malyi. Journal of Materials Informatics, 2025.
Mechanism for ice growth on the surface of a spherical water droplet
Y. Li, P. Parashar, T. Jayasekera, I. Brevik, C. Persson, O. I. Malyi, M. Boström. Physical Review B, 2025.
Impact of metal oxidation on growth and melting of ice
S. Carretero-Palacios, V. Esteso, Y. Li, S. Kuthe, I. Brevik, K. Iordanidou, O. I. Malyi et al. Physical Review B, 2025.
Beyond attraction: controllable off-stoichiometry in gapped metals
S. Pal, S. Osella, O. I. Malyi, M. Boström. Physics Letters A, 2025.
Full publication list
See the complete publication record and representative works.
Join us
Open to strong candidates in computational materials discovery
The group welcomes researchers who are excited by solid-state physics, first-principles calculations, data-driven materials design, and the challenge of turning atomic-scale mechanisms into design rules.
Fellowship-minded candidates are very welcome. Strong postdoctoral applicants can contact the group to discuss project ideas and potential host support for routes such as Marie Skłodowska-Curie Actions Postdoctoral Fellowships, the NAWA Ulam Programme, and similar international fellowship schemes.