Solid-state physics · first-principles theory

Inverse Materials Design

Start with the property a material should have. We combine solid-state physics and first-principles calculations to identify the structures, defects, and chemical conditions that can produce it. Working closely with experimentalists, we connect atomistic mechanisms with synthesis, characterization, and measured properties. Together, we develop testable design rules and use experimental evidence to refine our models.

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.

Our group

We are a computational materials theory group led by Dr. Oleksandr I. Malyi. We study how atomic structure, defects, disorder, and interfaces determine material properties. First-principles calculations, molecular dynamics, and machine-learning potentials help us turn these mechanisms into testable design rules. Our research spans energy-storage materials, defects and doping, quantum materials, and optical response at interfaces. Across these areas, we develop physical insight and reproducible computational workflows that connect materials predictions with 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.

PRX Energy

June 2026 · Published

Rational design principles for Na- and Li-ion carbon anodes from interlayer spacing control

I. Radchenko, O. I. Malyi*

How interlayer spacing and stacking set different design rules for sodium and lithium storage in carbon anodes.

PRX Energy 5, 023010 (2026).

Publisher graphical summary comparing sodium and lithium storage in expanded carbon.

* 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 · 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