Dr. Oleksandr Malyi - Principal Investigator

Academic Background

Dr. Oleksandr Malyi received his Ph.D. from Nanyang Technological University (2013) under the supervision of Prof. Zhong Chen. Following his Ph.D., he was a postdoc/researcher/research associate in Singapore (Prof. Xiaodong Chen’s group and Prof. Sergei Manzhos’s group), Norway (Prof. Clas Persson’s group), and the USA (Prof. Alex Zunger’s group).

He established the Inverse Materials Design group in 2022 at the Ensemble3 Center of Excellence, Poland. Since then, the group has extended beyond Poland. He is a part-time senior researcher/group leader at Ensemble3.

Scientific Focus & Contributions

(i) Prediction of Real Crystal Structures
In collaboration with leading researchers around the globe, Dr. Malyi developed the mean-field theory of polymorphous compounds – materials which, by standard X-ray diffraction measurements, are predicted to have high-symmetry structures but indeed tend to form symmetry-broken internal structures visible only by techniques able to distinguish local symmetry breaking.
Refs: Appl. Phys. Rev. 7, 041310 (2020); Materials Today 49, 107 (2021); Phys. Rev. B 103, 165110 (2021).
(ii) Theoretical Guidance for Synthesis
Knowing the real crystal structure from step (i), he developed a fundamental understanding and computational libraries to predict experimental conditions (e.g., precursors, pressure, and temperature) for materials synthesis. This guidance aims to assist the experimental realization of theoretical predictions and to exclude unrealizable "fantasy" materials.
Example: Machine learning model for energy convex hull in Bi-O system (Materials Today 32, 35, 2020).
(iii) Intrinsic Defects and Doping
Dr. Malyi demonstrated how intrinsic defects (or doping) existing in compounds can affect their properties and discovered the "antidoping" phenomenon in oxides.
Refs: Phy. Rev. B, 101, 235202 (2020); Matter 1, 280 (2019); Chem. Rev. 121, 3031 (2021); npj Comput. Mater. 5, 38 (2019).
(iv) Rational Design for Energy Storage
Leveraging insights from steps i-iii, Dr. Malyi showcased what the true target properties of materials are and how they can be tailored for specific applications in the energy storage and conversion field (e.g., via doping, deformation, or nano-scaling).
Refs: Matter 1, 280 (2019); Nano Energy 2, 1149 (2013); Angew. Chem. 56, 14847 (2017); ACS Materials Lett. 1, 519 (2019).

Impact & Recognition

100+ Papers
4.8k+ Citations
37 h-index
Top 2% Scientist (2025)

Dr. Malyi's research results have been published in leading international journals, including Chemical Reviews, Advanced Materials, Materials Today, Energy & Environmental Science, Matter, Science Advances, Small, and Physical Review Letters.

Awards & Grants

SINGA Scholarship: Prestigious award for Ph.D. education at NTU, Singapore (completed Ph.D. at age 25).
Top 2% Scientist: Included in Ioannidis et al. "Top 2%" dataset (2024 citations; 2025 update), Applied Physics subfield: rank 3,900/314,640 (~top 1.1%).
Research Grants: Applicant/co-applicant/mentor on grants funded by the Research Council of Norway and National Science Center of Poland (~4 million Euros total).
Supercomputing: Managed two European supercomputer grants.
COST Action: Working Group Member (WG1, WG2, WG4, WG5) in COST Action CA22154 (DAEMON). Past Management Committee Substitute for Norway in COST action MP1406.
Conference Committee: Member for the 3rd and 2nd editions of the International Conference on Materials Science, Engineering, and Technology.