Miroslav Iliaš is a theoretical chemist and computational physicist specializing in relativistic quantum chemistry, computational molecular physics, and the electronic structure of heavy and superheavy elements. He is currently a Leading Scientist at the Bogoliubov Laboratory of Theoretical Physics, Joint Institute for Nuclear Research (JINR), Dubna, Russia, where he conducts research in computational molecular and materials physics. Dr. Iliaš earned his Ph.D. in Chemical Physics from Comenius University in Bratislava, Slovakia, following an M.Sc. in Physical Chemistry from the same institution. Throughout his career, he has held research and academic positions at Matej Bel University, the University of Žilina, the University of Southern Denmark, the Institut Le Bel in Strasbourg, and Tel Aviv University. His international research collaborations have focused on the development of advanced relativistic quantum chemical methods and high-precision computational techniques. A recognized expert in relativistic quantum chemistry, Dr. Iliaš is a co-developer of the DIRAC software package, a leading computational platform for studying heavy-element chemical systems. His research interests include relativistic electronic structure theory, molecular properties, computational materials science, and high-performance scientific computing. He has extensive experience in software development using Fortran, C, C++, Python, and Linux-based computing environments. Over the course of his career, Dr. Iliaš has contributed to numerous nationally and internationally funded research projects and has presented his work at prestigious conferences across Europe and Asia, including invited talks on theoretical and computational chemistry and relativistic electronic structure methods. In addition to his research, he has taught a wide range of chemistry and programming courses, supervised scientific projects, and actively contributed to science outreach and academic conference organization. His work continues to advance the understanding of molecular systems containing heavy elements, bridging theoretical chemistry, computational physics, and modern high-performance computing to address challenging problems in quantum science.  

Quantum-Chemical Investigation into the Adsorption Behavior of Heavy and Superheavy Elements and Their Compounds on Specific Surfaces   Detectors coated with gold and quartz are central to the production of super heavy elements in ”atom-at-a-time” experiments. In these setups, synthesized atoms—along with any molecules they may form—adsorb onto the surface, al lowing experimentalists to estimate their adsorption enthalpy. In this online talk, I will review a series of first-principles theoretical studies investigating the adsorption properties of heavy and superheavy elements and their compounds on selected surfaces.   Our predicted adsorption energies offer crucial guidance for identifying the species formed during these experiments. The relativistic periodic DFT frame work, implemented via the AMS BAND program, served as the primary computational tool.   Highlights of our work include a study on the adsorption of group 1 and 2 elements (Cs, Fr, E119, Ba, Sr, E120) and their hydrides and hydroxides on hydroxylated quartz [1], as well as a recent investigation into the adsorption energies of Lv and Po—alongside their oxides, hydrides, and hydroxides—on the same quartz surface [2]. Our findings indicate that elemental Po and Lv are the most volatile species on quartz, exhibiting adsorption energies consistent with van der Waals bonding.   Last, but not least I also present our most recent calculations of the adsorp tion of elemental Hg, Cn, Pb, and Fl on the surface of the trigonal selenium, to assist the experimental endeavor of N.M. Chiera et al. [3].   [1] M. Iliaˇs and V. Pershina, “Theoretical predictions of properties and adsorp tion behaviour of group 1 and 2 elements, including elements 119 and 120, 1 on hydroxylated quartz surfaces from periodic DFT calculations,” Molecular Physics, vol. 122, no. 12, p. e2293229, 2024.   [2] V. Pershina and M. Iliaˇs, “Theoretical predictions of properties and adsorp tion behaviour of a superheavy element Lv and its lighter homolog Po, as well as of their various gas-phase compounds on hydroxylated quartz sur faces from periodic DFT calculations,” Molecular Physics, vol. 0, no. 0, p. e2573831, 2025.   [3] N. Chiera, N. Aksenov, Y. Albin, G. Bozhikov, V. Chepigin, S. Dmitriev, R. Dressler, R. Eichler, V. Y. Lebedev, A. Madumarov, et al., “Interaction of elemental mercury with selenium surfaces: model experiments for inves tigations of superheavy elements copernicium and flerovium,” Journal of Radioanalytical and Nuclear Chemistry, vol. 311, pp. 99–108, 2017