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the ionization process and the resulting correlations. Confront the measurements with the ab initio and analytical strong-field theory developed by the UCL partner group, closing the loop between experiment and
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simulations of amorphous optical-coating materials using methods such as density-functional theory, ab initio and classical molecular dynamics, and related computational materials techniques 3. Analyzes and
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electrocatalysis: The research involves the application and development of ab initio methods, molecular dynamics and kinetic Monte Carlo simulations to model electrocatalytic oxidation and reduction reactions
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using advanced theoretical chemistry techniques (DFT, ab initio MD, QTAIM, multireference calculations) and data processing. Publication of results in scientific journals. Requirements University degree
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finite-temperature anharmonic effects, thereby expanding the existing ab initio thermodynamic database to support the Bayesian inversion framework of the SHARP Thematic Project (Task 21, WP3). The project
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chemical phenomena using contemporary computational and theoretical methods. We employ and extend ab initio quantum chemistry to understand and predict structure and reactivity in the ground and electronic
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at understanding chemical phenomena using contemporary computational and theoretical methods. We employ and extend ab initio quantum chemistry to understand and predict structure and reactivity in the ground and
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, perform ab initio calculations and complement our results with additional experimental techniques Build out additional in-house experimental capabilities in optics, microwaves and quantum sensing
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IT4Innovations National Supercomputing Center, VSB - Technical University of Ostrava | Czech | 3 months ago
, Fortrant, etc.) intermediate/advanced programming skills, experience in materials modeling (experience in transport theories and ab initio methods would be a strong advantage). We offer: work in a promising
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; previous experience as local contact at synchrotron XAS beamlines; knowledge of advance characterization techniques like XANES simulation and ab initio calculations (e.g. DFT). Good time management skills