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The researcher will study the potential of atto-photochemistry on organic or inorganic photoinduced reactions. He or she will use quantum chemistry and molecular dynamics methods to do so. The overall objective is
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more than 300 researchers, engineers, and students working across analytical chemistry, physico‑chemistry, environmental science, and materials science. CAPT combines quantum chemistry, molecular dynamics
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carried using explicit water molecules relying on molecular dynamics (thermodynamic integration and/or metadynamics). The screening for improved catalysts compared to the state-of-the-art (Pt-Ru) will start
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be done via computer simulations, including Monte Carlo and molecular dynamics, combined with the use of statistical mechanics to predict e.g. phase transitions, nucleation rates, etc. The work will be