Principal Investigator
Dr. Oleksandr I. Malyi
Part-time leader of the Inverse Materials Design group at ENSEMBLE3. The group develops first-principles, atomistic, and machine-learning workflows for energy materials, gapped metals, defects, electrolytes, and functional solids.
Research Program
Mechanism-first materials theory for design rules that can be tested
The organizing principle is simple: start from a measurable function, build a realistic atomistic model, identify the mechanism, test whether it can survive thermodynamic and kinetic constraints, and translate it into an experimentally useful design rule.
This makes the group different from candidate-list screening. Disorder, pores, interfaces, off-stoichiometry, local symmetry breaking, intrinsic defects, and competing phases are treated as part of the physics rather than as details to be averaged away.
The methods follow the question: DFT, defect thermodynamics, optical-response calculations, molecular dynamics, machine-learned potentials, and post-analysis tools are combined only when they clarify the mechanism.
- Hard carbon and sodium-ion storage Interlayer spacing, pore filling, oxygen chemistry, local disorder, plateau capacity, and fast charging.
- Gapped metals and transparent conductors Intrinsic carriers, off-stoichiometry, dielectric response, and alternatives to conventional extrinsic doping.
- Defects, doping, and polymorphous materials Defect compensation, antidoping, local symmetry breaking, and hidden electronic-structure effects.
- Electrolytes, polymers, and interfaces Ion pathways, solvent coordination, degradation mechanisms, and stabilizing strategies for Li- and Na-ion systems.
- Optical response and Casimir-Lifshitz physics First-principles optical properties connected to fluctuation-force predictions for realistic interfaces.
Current project anchors
Evidence
Scientific independence, breadth, and funded work
The page now puts indicators, funding, and project history in one place so the reader sees the arc without moving through separate card grids.
Bibliometric indicators are from the public Google Scholar profile and should be read together with selected papers, project leadership, and current group research directions.
Funding and infrastructure record
Path
Training and affiliations behind the current program
The group combines several scientific traditions: defect physics, first-principles materials theory, energy storage modeling, transparent conductors, optical response, and realism checks for predicted materials.
Affiliations
- 2024-present ENSEMBLE3 Centre of Excellence, Poland Part-time leader of the Inverse Materials Design group.
- 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; 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; 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.
Scientific lineage
- 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 computational materials research.
- Mentors Research style shaped by Alex Zunger, Xiaodong Chen, Zhong Chen, Ping Wu, Clas Persson, and Sergei Manzhos across materials prediction, energy materials, defects, and optical response.
- Visits Research visits University of Colorado Boulder, Nanyang Technological University, and the Institute of Physics at Humboldt-Universitaet zu Berlin.
Selected Papers
Representative work, organized by scientific role
The reading list is grouped by theme so collaborators, students, and reviewers can see the scientific arc without scanning a wall of separate publication cards.
Energy storage and electrolytes
- Carbon anodes Rational design principles for Na- and Li-ion carbon anodes from interlayer spacing control Corresponding author; design rules for alkali-metal storage in expanded carbon structures. Read paper
- Fast charging Lattice reconstruction strategy for fast-charging plateau-type hard carbon anode Corresponding and leading theory author; mechanism for ultra-long-life sodium-ion hard-carbon anodes. Read paper
- Solid electrolytes Polyamine-mediated proton/TFSI- dual capture enables high-voltage PEO-based all-solid-state Li batteries Corresponding and leading theory author; stabilization strategy for high-voltage PEO-based batteries. Read paper
- Electrolytes Breaking diffusion limit in ester-flame-proof Na-ion electrolytes through solvent coordination chemistry Corresponding and leading theory author; descriptor-driven design of safer sodium-ion electrolytes. Read paper
Defects, doping, and gapped metals
- Quantum materials Understanding doping of quantum materials Review connecting defect physics, doping limits, and quantum-material behavior. Read paper
- Gapped metals False metals, real insulators, and degenerate gapped metals Defines distinct electronic-structure cases often confused in materials prediction. Read paper
- Prediction standards Realization of predicted exotic materials: the burden of proof Standards-focused paper on when predicted exotic materials can be considered realized. Read paper
Methods standards and fluctuation forces
- 2D materials First-principles investigations of 2D materials: challenges and best practices Corresponding author; best-practice guidance for avoiding artifacts in computational 2D materials research. Read paper
- Casimir physics Distance-dependent sign-reversal in the Casimir-Lifshitz torque Corresponding-author contribution; distance-dependent control of Casimir-Lifshitz torque. Read paper
Current Group
People working on the current research program
The program connects postdoctoral researchers at ENSEMBLE3 in Poland with collaborative students at Fuzhou University/Qingyuan Innovation Laboratory in China.
Postdoctoral researchers
- Dr. Gabriel Kuderowicz May 2026 - ; ENSEMBLE3, Poland. Hard-carbon electrode materials for Na-ion batteries.
- Dr. Andrés Felipe Usuga November 2025 - ; ENSEMBLE3, Poland. Hard-carbon materials and transferability of ML potentials.
- Dr. Ihor Radchenko September 2024 - ; ENSEMBLE3, Poland. Hard-carbon Na-ion anodes and first-principles analysis.
Collaborative students
- Du He PhD student, Fuzhou University/Qingyuan Innovation Laboratory. Inverse design of electrolyte materials.
- Zheng Yongben, Chen Yichao, Wei Xiangzai Master students. Electronic-structure design of electrode materials.
- Yang Quangang Master student. Hard-carbon electrode materials.
- Hong Xin, Tang Zhipeng, Chen Jiale, Feng Shaopeng Master students. AI for metal-ion batteries.