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Martin Blaško, PhD
Computer science and theoretical chemistry
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Areas of experience and expertise
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Artificial intelligence
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Supercomputing
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Quantum & molecular mechanics
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Cloud automatization
About Me
Martin Blaško earned his doctoral degree in physical and theoretical chemistry from Comenius University Bratislava (Slovakia). His expertise lies in advanced computational approaches, including quantum mechanics (QM) and molecular mechanics (MM), which he applies to predict, design, and optimize materials that have a central role in industrial innovation. His work bridges fundamental theory and practical application, enabling accurate, atomistic-level insights into material behaviour and performance.
Alongside his research contributions at the European Organization for Nuclear Research (France–Switzerland), Martin Blaško is actively involved in the development of the Slovak supercomputer. He has led projects on the processing and optimization of advanced materials at the IT4Innovations National Supercomputing Center (Czech Republic). He has also conducted high-precision calculations of the electron electric dipole moment (eEDM) at the University of Groningen (The Netherlands), producing results of significant relevance for industries working with rare-earth materials, platinum-group metals, heavy-element catalysts, and advanced magnetic and spintronic systems.
Through his multidisciplinary expertise in computational chemistry and high-performance computing, Martin Blaško contributes to the rational design of next-generation materials, accelerating innovation in sectors where precision, efficiency, and predictive capability are critical.
Relevant Projects (selected)
Technological application
Brief description
Catalysis
In industrial applications, catalysis is essential for the production of fuels, chemicals, and materials such as polymers, fertilizers, and pharmaceuticals. It improves process efficiency by increasing reaction selectivity, reducing unwanted by-products, and maximizing yield—directly lowering production costs.
From a sustainability perspective, catalysis plays a key role in reducing environmental impact. It enables cleaner processes, lowers greenhouse gas emissions, and is fundamental in technologies such as emission control systems and renewable energy conversion.
Below, the figure corresponds to a molecular simulation conducted by Martin Blaško on gold nanoparticles. In industry, gold nanoparticles exhibit unique activity and selectivity that depend strongly on ligand–metal interactions. A depth understanding of such interactions is essential to tailor surface properties including adhesion, corrosion resistance, wettability, and chemical selectivity.
Molecular simulation of gold nanoparticles.
Polymer processing
Cross-linking is a process in which polymer chains are chemically or physically bonded together to form a three-dimensional network. This transformation changes materials from soft and flexible into stronger, more stable structures with enhanced performance.
In industry, cross-linking is essential because it significantly improves mechanical strength, thermal stability, and resistance to chemicals and solvents. By controlling the degree of cross-linking, manufacturers can tailor material properties to meet specific industrial requirements.
The figure below shows the modelling of polyethylene chains cross-linked by selected metal atoms, work conducted by Martin Blaško. In this approach, it is predicted how metals can be strategically introduced to create stable three-dimensional networks for high-performance applications, including durable coatings, advanced packaging, structural components, and specialized systems in automotive, electronics, and energy industries.
Molecular simulation of polyethylene chains cross-linked by selected metal atoms.
Suggested material
Accelerating industry through supercomputing.
Processing of conductive polymers.
Accelerating Industry Through Supercomputing is redefining the development and processing of conductive polymers, a class of materials with growing importance across modern industry. Widely used in applications such as flexible electronics, energy storage, sensors, and electromagnetic shielding, conductive polymers combine electrical functionality with the versatility of traditional plastics. Advanced computational tools enable precise modelling of their structure–property relationships, allowing optimization of processing techniques and performance at unprecedented speed. This integration of supercomputing with materials engineering is driving more efficient manufacturing routes, improved material reliability, and faster innovation in high-performance industrial applications.
Martin Blasko has extensive experience leading projects focused on the processing of conductive polymers, leveraging the advanced capabilities of the IT4Innovations National Supercomputing Center supercomputer that is located at the Czech Republic.
Quantum supercomputer at IT4Innovations National Supercomputer Center
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