Molecular simulations of aqueous solutions and solid-liquid interfaces provide molecular-level understanding of structure, interactions, and dynamics of ions, molecules and biomolecules, leading to deeper understanding of the molecular origin of experimental signals. Both classical molecular dynamics and ab initio calculation, including ab initio dynamics, is used and the computational and experimental results are compared. Currently the focus is on prediction of non-linear optics signals (Sum Frequency Generation, Second Harmonic Generation) and electrokinetic phenomena (electroosmosis, electrophoresis) applied to systems of increasing complexity.

Contact person: assoc. prof. Milan Předota (predota@prf.jcu.cz)

More about PhD study at Institute of Physics: https://www.prf.jcu.cz/en/ufy/studies/biophysics.html