My expertise lies in the state-of-the-art computational modelling and material science, with special emphasis on: Materials and Energy Storage (hydrogen storage, heat storage), Photovoltaics, Reactions on 2D materials (organic-inorganic interfaces, self-assembled monolayers/SAMs, molecular electronics, semiconductors), (Bio-)Catalysis (water splitting, other catalytic processes occurring on metal surfaces and in porous media).

In this context I combine knowledge from various disciplines, including nanotechnology, chemistry, physics, biology, modelling and data science. Due to my broad background - chemical-physicist with interest in quantum materials, but also with mechanical engineering experience - I am able to bridge micro-scale concepts with the real world/continuum applications.

Over the past years I have acted as computational physicist and chemist in the coordination and/or implementation of multiple research and teaching projects (European funded research projects, projects with research/industrial institutions such as European Space Agency, inter-university/national teaching programs). This role required constant monitoring of the current R&D trends in industrial/academic landscape, identifying the “big picture”, as well as mediation between experts from different fields in view of the tasks´ implementation.

In this framework I have published to date 36 articles, including articles in prestigious journals (Nature Communications, Coordination Chemistry Reviews, ACS Catalysis, Chemistry of Materials, Journal of Materials Chemistry A), co-authored 2 book chapters (Wiley), and I have delivered 13 invited talks, 5 contributed talks, and ~30 posters at international conferences or in known research centers.

I strive to carry out a multi-scale modelling approach: Density Functional Theory (DFT), Density Functional Theory Tight Binding (DFTB), Time Dependent DFT (TDDFT), Molecular dynamics with Reactive force fields (ReaxFF), non reactive force fields, or with Machine Learning Potentials, Grand Cannical Monte Carlo (GCMC), Machine Learning (Evolutionary Algorithms, SISSO). This allows me to model phenomena over multiple time and length scales (multi scale modelling ), in both ground and excited states, which I further combine with the exploration of big data in search of systems with desired characteristics.

I have gained my experience by working during my MSc stage at Max Planck Institute Berlin (Germany), as PhD student at Research Center Jülich and RWTH Aachen University (Germany), and afterwards as PostDoctoral researcher at Bonn University (Germany) and Eindhoven University of Technology (Netherlands). I have further enriched my professional formation through visiting grants at Sorbonne University Paris (France) and at the Agency for Science, Technology and Research Singapore. Currently I serve as Junior Research Professor in Vrije Universiteit Brussel (Belgium) and as Visiting Scientist at Eindhoven University of Technology (The Netherlands).

I have worked successfully in Chemistry, Physics and Mechanical Engineering groups, actively collaborating, initiating or leading multiple projects in conjunction with both theoretical and
experimental partners. I have extensive experience in writing of proposals (around 25 proposals) for national funding schemes (in Germany, Netherlands, Belgium) and EU funding programs (Horizon 2020), on a wide variety of topics: hydrogen storage, heat storage, carbon capture and storage, corrosion prevention, bio-mineralization, electrochemical batteries, noble metals recovery, and various other areas at the intersection of nanotechnology, chemistry, physics, modelling and data science.

I am frequently involved in the organization of conferences and of various other scientific events. In the field of porous materials, I co-organized in Groningen in 2016, the Colloquium “Condensed Matter Science in Porous Frameworks” as part of the European Physics Conference on Condensed Matter (2.5 days, ~ 40 participants). In 2020 I organized within the framework of the same conference the online Colloquium “Exploring molecular interactions: from sorption in (non-) porous media to surface effects” (2.5 days, ~50 participants). During February 2023 I organized in Vrije Universiteit Brussel the International COST conference “Designing the Future: Electro-, Photo- and Thermo-Chemical Water Splitting” (3 days, 75 participants). During all these events I acted as organizer, chairman, research contributor and funding responsible.

 In addition to my research and organizational activities, I have been constantly active also in the field of teaching and mentoring. I have contributed to the development of (online) lectures, seminars and laboratories for university students in Germany, Netherlands and Belgium and co-supervized several local and interntional PostDoctoral (3), PhD (7) and MSc (3) researchers. Starting from 2019 I co- coordinated in TU Eindhoven the implementation of the online MSc program “Sustainable Energy Technology”, part of a 4TU initiative. The developed master programme was addressed to Mechanical Engineers, Chemistry and Physics students from 5 Dutch universities: TU Eindhoven, TU Delft, Twente University, Utrecht University and Wageningen University. Presently, the Master program have been integrated also within the Eurotech online teaching program (i.e. it will be distributed also outside the Netherlands, to other EU top technical universities: TU Munich, EPFL Lausanne, Ecole Polytechnique Paris, Technion Institute Israel, Technical University of Denmark).

I am also actively involved in project review, acting as reviewer for numerous scientific papers on invitation of peer-review journals (e.g. Nature Communications, International Journal of Hydrogen Energy, etc.). I have also acted as (topical or guest) editor for several publishing houses, e.g. Elsevier (Catalysis Today journal) or MDPI (International Journal of Molecular Science; Materials; Crystals journals).