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Sergei Manzhos

Computational materials science, solar cells, metal ion batteries

Computational spectroscopy, potential energy surfaces

Intérêts de recherche

  • Computational modeling of metal-ion batteries with the focus on active electrode materials for post-Li (Na, Mg) batteries and organic batteries

  • Theoretical modeling of processes in photoelectrochemical solar cells, specifically focusing on computational dyes design and non-adiabatic processes and effects due to nuclear dynamics

  • Large scale ab initio materials simulations based on orbital-free density functional theory and density functional tight binding, including method development in these

  • Modeling of molecule-surface interactions

  • Quantum dynamics including method development to compute anharmonic vibrational spectra and multivariate potential energy surfaces