Principal Investigator

Dr. Oleksandr I. Malyi

Part-time leader of the Inverse Materials Design group at ENSEMBLE3. The group turns first-principles and machine-learning simulations into design rules for hard-carbon batteries, gapped metals, defects, and functional solids.

Leader, Inverse Materials Design group Part-time at ENSEMBLE3, Poland Hard-carbon anodes and gapped metals First-principles and machine-learning workflows
Research Now Projects Papers Google Scholar

Research at a Glance

A full research program, connected by one design logic

The group's current program connects hard-carbon storage, transparent conductors, defects and doping, and electrolyte/interface chemistry through the same design logic: identify the mechanism, test its realism, and turn it into a rule that can guide experiments.

Inverse materials design

From target property to mechanism, realism check, and design rule

The group does not treat computation as candidate-list production. The central task is to connect structure, chemistry, and electronic response to experimentally testable mechanisms.

Material systems

Hard carbon / Na-ion storageinterlayer spacing, pores, oxygen chemistry, plateau capacity
Gapped metals / transparent conductorsintrinsic carriers, off-stoichiometry, dielectric response
Defects / dopinglocal symmetry breaking, compensation, antidoping
Electrolytes / interfacesion pathways, solvent coordination, degradation mechanisms

Research engine

1 Function capacity, mobility, transparency, stability, response
2 Atomistic model structure, disorder, defects, interfaces, local chemistry
3 Mechanism what controls the property and why it changes
4 Realism check thermodynamics, kinetics, competing phases, observables
5 Design rule what to tune and how to test it experimentally

Calculation layer

DFT defect thermodynamics molecular dynamics ML potentials optical response post-analysis tools

Outputs

  • mechanistic explanation rather than a list of candidates
  • falsifiable signatures for experiments and collaborators
  • design knobs for composition, structure, defects, and interfaces

For Us, Inverse Design Means

Start from function, then find the physics that can survive reality

The group avoids treating computation as candidate-list production. The aim is to identify the mechanism that controls a property, test whether it is realistic, and convert it into a rule that experimental partners can use.

Function first Begin with a measurable target such as plateau capacity, transparency with conductivity, ion mobility, defect control, or dielectric response.
Real structure matters Disorder, local symmetry breaking, pores, interfaces, off-stoichiometry, and intrinsic defects are treated as design variables rather than nuisance terms.
Theory must be testable A useful prediction should explain what to tune, why it works, and which experimental signatures would prove or falsify the mechanism.
Tools follow the question DFT, defect thermodynamics, optical-property calculations, molecular dynamics, machine-learned potentials, and data analysis are combined only when they clarify the mechanism.

Current Project Spine

What the group is building now

Since 2024, the public research direction is organized around three connected threads: carbon anodes, gapped metals, and Casimir-Lifshitz physics driven by real optical properties.

2024-2025 NCN Polonez Bis III
Applied Casimir Theory: from Mesons to Environmental Effects Dr. Malyi mentored the ENSEMBLE3 Polonez Bis project led by Dr. Mathias Bostrom. The group contribution is the bridge between first-principles optical properties and Casimir-Lifshitz predictions for heterogeneous surfaces, water films, ice formation, and gapped-metal response. NCN project 2022/47/P/ST3/01236; total budget 1,072,295 PLN; completed in 2025. Project page
2024-2027 NCBR
Hard-carbon composite anodes for sodium-ion batteries The computational work in Poland focuses on local carbon structure, interlayer spacing, plateau capacity, pore filling, oxygen chemistry, ion transport, and theory-guided interpretation of hard-carbon performance. NCBR project WPC3/2022/50/KEYTECH/2024; Polish computational budget 2,338,125 PLN. Related EES paper
2027-2031 NCN Sonata Bis
Beyond Doping: transparent conductors via intrinsic carriers in gapped metals The Sonata Bis project extends the group's gapped-metal work toward transparent conductors controlled by intrinsic carriers, off-stoichiometry, defect thermodynamics, dielectric response, and inverse design rules. NCN project 2025/58/E/ST3/00297; implementation 2027-2031; budget 2,687,050 PLN. Foundational Matter paper

Impact

Research impact and scientific independence

The emphasis is on scientific direction: a mature publication record, visible leadership roles, competitive projects, and work that feeds directly into the group's current research program.

100+ peer-reviewed papers across materials theory, energy storage, defects, and quantum materials
5000+ citations on the public Google Scholar profile
h-index 39 public Google Scholar profile indicator
Top 2% listed in the Ioannidis et al. single-year dataset for Applied Physics

Bibliometric indicators are from the public Google Scholar profile and should be read together with selected papers, project leadership, and current group research directions.

Earlier Funding and Infrastructure

Track record before the current project spine

Before the 2024+ group program, Dr. Malyi built a funding record through Norwegian research projects and competitive mobility support.

2016-2021 Research Council of Norway FRIPRO TOPPFORSK
Functionalizing defects in advanced semiconductors Member of Prof. Bengt Svensson's team on a major Norwegian project focused on functional defects in advanced semiconductors, wide-band-gap materials, and defect-enabled device concepts. Project 251131; Research Council of Norway; approximately 25 MNOK total project support.
2016-2019 Research Council of Norway Co-PI
Casimir effect and van der Waals forces in multilayer systems Co-principal investigator on a Norwegian FRIPRO project linking optical response, Casimir-Lifshitz theory, fluctuation forces, and materials properties in layered and interfacial systems. Project 250346; Research Council of Norway; approximately 8.7 MNOK total project support.
2017 Mobility grant University of Colorado Boulder
Young Scientist Mobility Grant with Prof. Alex Zunger's group Supported a research visit that strengthened work on transparent conductors, non-stoichiometry, materials discovery, and the standards required before predicted materials can be treated as realized. Young Scientist Mobility Grant, 101 kNOK; University of Colorado Boulder visit in 2017.

Research Now

Current scientific directions

These are the active research lines that should be visible on the group-leader page before readers reach the paper list.

Hard carbon and sodium-ion storage

Interlayer spacing, pore filling, oxygen chemistry, local disorder, plateau capacity, and fast-charging behavior in hard-carbon anodes.

PRX Energy 2026 EES 2026

Gapped metals and transparent conductors

Intrinsic carriers, spontaneous off-stoichiometry, defect formation, dielectric response, and alternatives to conventional extrinsic doping.

Matter 2019 Applied Physics Reviews 2020

Defects, doping, and polymorphous materials

Local symmetry breaking, defect compensation, antidoping, noble-gas functional defects, and when averaged high symmetry hides the real electronic structure.

Chemical Reviews 2021 PRB 2021

Electrolytes, polymers, and interfaces

Solid polymer electrolytes, solvent coordination, ion pathways, degradation mechanisms, and electrolyte design for Li- and Na-ion systems.

Advanced Materials 2026 Angewandte 2025

Academic Path and Mentors

Previous affiliations that shaped the group

The current group combines several scientific traditions: defect physics, first-principles materials theory, energy-storage modeling, transparent conductors, and realism checks for predicted materials.

  • 2024-present ENSEMBLE3 Centre of Excellence, Poland Part-time.
  • 2022-2024 ENSEMBLE3 Centre of Excellence, Poland Full-time leader of the Inverse Materials Design group.
  • 2019-2022 University of Colorado Boulder, USA Research associate in Prof. Alex Zunger's group; work on doping, gapped metals, and realism criteria for predicted materials.
  • 2014-2019 University of Oslo, Norway Researcher and postdoctoral fellow in Prof. Clas Persson's group; work on defects, electronic structure, surfaces, low-dimensional materials, and optical properties.
  • 2016-2017 Nanyang Technological University, Singapore Postdoctoral fellow in Prof. Xiaodong Chen's group; energy-storage materials and theory-experiment collaboration.
  • 2012-2014 National University of Singapore Research assistant and fellow with Prof. Sergei Manzhos; first-principles modeling of metal-ion battery materials.
  • PhD Nanyang Technological University PhD in 2013, supervised by Prof. Zhong Chen, with close scientific interaction with Assoc. Prof. Ping Wu.
  • Physics Cherkasy National University, Ukraine Bachelor and master training in solid-state physics before moving into computational materials research.
  • Mentors Scientific lineage Prof. Alex Zunger, Prof. Xiaodong Chen, Prof. Zhong Chen, Assoc. Prof. Ping Wu, Prof. Clas Persson, and Prof. Sergei Manzhos shaped different parts of the group's current style.
  • Visits Research visits University of Colorado Boulder, Nanyang Technological University, and the Institute of Physics at Humboldt-Universitaet zu Berlin helped connect materials prediction, energy materials, electronic-structure theory, and optical-response calculations.

Selected Papers

Representative work with citation-ready links

A compact reading list for collaborators, students, and reviewers who want the shortest path into the group's scientific arc. Each entry is written as a short citation and links directly to the paper DOI.

Carbon anodes

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

I. Radchenko and O. I. Malyi, PRX Energy, 2026.

Corresponding author: O. I. Malyi. Design rules for alkali-metal storage in expanded carbon structures. Read the paper
Fast charging

Lattice reconstruction strategy for fast-charging plateau-type hard carbon anode

F. Wang et al., Energy & Environmental Science, 2026.

Corresponding and leading theory author. Mechanistic design of ultra-long-life sodium-ion hard-carbon anodes. Read the paper
Solid electrolytes

Polyamine-mediated proton/TFSI- dual capture enables high-voltage PEO-based all-solid-state Li batteries

Y. Fan et al., Advanced Materials, 2026, 38, e20538.

Corresponding and leading theory author. Stabilization strategy for high-voltage PEO-based solid-state batteries. Read the paper
Electrolytes

Breaking diffusion limit in ester-flame-proof Na-ion electrolytes through solvent coordination chemistry

J. Li et al., Angewandte Chemie International Edition, 2025, 64, e202512950.

Corresponding and leading theory author. Descriptor-driven design of safer sodium-ion electrolytes. Read the paper
Quantum materials

Understanding doping of quantum materials

A. Zunger and O. I. Malyi, Chemical Reviews, 2021, 121, 3031.

Major review connecting defect physics, doping limits, and quantum-material behavior. Read the paper
Gapped metals

False metals, real insulators, and degenerate gapped metals

O. I. Malyi and A. Zunger, Applied Physics Reviews, 2020, 7, 041310.

Defines false metals, real insulators, and degenerate gapped metals as distinct electronic-structure cases. Read the paper
Prediction standards

Realization of predicted exotic materials: the burden of proof

O. I. Malyi, G. M. Dalpian, X.-G. Zhao, Z. Wang, and A. Zunger, Materials Today, 2020, 32, 35-45.

A standards-focused paper on when predicted exotic materials can be considered experimentally realized. Read the paper
2D materials

First-principles investigations of 2D materials: challenges and best practices

A. Yadav, C. M. Acosta, G. M. Dalpian, and O. I. Malyi, Matter, 2023, 6, 2711.

Corresponding author. Best-practice guidance for avoiding artifacts in computational 2D materials research. Read the paper
Casimir physics

Distance-dependent sign-reversal in the Casimir-Lifshitz torque

P. Thiyam et al., Physical Review Letters, 2018, 120, 131601.

Corresponding-author contribution. Demonstrates distance-dependent control of Casimir-Lifshitz torque. Read the paper
Representative Works All Publications Google Scholar Profile

Current Group

People working on the current research program

The group is small by design and centered on projects where each researcher can connect physical mechanism, computation, and publishable materials insight.

May 2026 -

Dr. Gabriel Kuderowicz

Postdoctoral researcher focused on hard-carbon electrode materials for Na-ion batteries.

November 2025 -

Dr. Andres Felipe Usuga

Postdoctoral researcher working on hard-carbon electrode materials, transferability of ML potentials, and ion-carbon interactions.

September 2024 -

Dr. Ihor Radchenko

Postdoctoral researcher modeling hard-carbon Na-ion anodes and developing post-analysis tools for first-principles calculations.

Current Members Alumni