Solid-state physics · first-principles theory

Inverse MaterialsDesign

Start with the property a material should have. We use solid-state physics and first-principles calculations to work back to the structure, defects, and chemistry that can deliver it.

Our research Latest papers

Led by Dr. Oleksandr I. MalyiInverse Materials Design group

Inverse materials design: start with a target function, identify atomic mechanisms using first-principles theory, propose composition, structure and conditions, then refine the design using experimental feedback. — Start from function. Understand the mechanism. Test the design.
Experiments refine the next prediction.

Mechanisms first.
Testable design rules.

We study real materials, including the disorder, local symmetry breaking, defects, and interfaces that control their behaviour. Density functional theory, molecular dynamics, and validated machine-learning potentials help connect atomic mechanisms to experimental questions.

Energy storage & electrolytes·Defects & doping·Gapped metals & quantum materials·Optical response & interfaces

From the group

New papers & recent work

Full publication record

Advanced Functional
Materials

2026 · Published

Mechanism-Guided Inverse Electrolyte Design for Advanced Metal-Ion Batteries

H. Du, Y. Chen, Y. Tang*, O. I. Malyi*

Connecting physical mechanisms to the design of electrolytes for metal-ion batteries.

Article graphic connecting battery design limits to molecular and structural motifs in inverse electrolyte design.

Advanced Materials

August 2026 · Published

Autocatalytic Eutectic Gel Electrolyte for Quasi-Solid State Zn-Ion Cells

M. Zhu, D. Chan, H. Wang, J. Yang, W. Zhao, H. Wang, C. Li, S. Li, W. Cheng, Y. Zhang, O. I. Malyi, Y. Tang

Autocatalytic polymerization and interface protection for quasi-solid-state zinc batteries.

Article schematic comparing thermally initiated and autocatalytic polymerization and the resulting electrode interfaces.

Journal of
Non-Crystalline Solids

Accepted

Transferability of foundation MACE Models to amorphous chemistry: Where they work and where they fail

O. I. Malyi*, A. F. Usuga

A study of where foundation MACE models transfer to amorphous chemistry, and where they fail.

Publication record

* Corresponding author. Article graphics open at full size.

More papers & group milestones

August 2026 · PCCP

Ion transport in crystalline PEO

Interchain bottlenecks and helical-channel pathways determine Li⁺ transport.

June 2026 · PRX Energy

Design rules for carbon anodes

Interlayer spacing and stacking control Na and Li intercalation.

June 2026 · People

Gong Hao completes his master’s research

PEO-based electrolyte research, followed by battery R&D in China.

2026 · Energy & Environmental Science

Reconstructing hard carbon for fast charging

Lattice reconstruction and interface chemistry in plateau-type hard-carbon anodes.

May 2026 · People

Welcome, Gabriel Kuderowicz

Gabriel joins the group as a postdoctoral researcher working on hard-carbon sodium-ion anodes.

November 2025 · People

Welcome, Andrés Felipe Usuga

Andrés studies carbon materials and the transferability of machine-learning potentials.

Interested in a research collaboration or joining the group?

Contact Dr. Malyi Meet the group