-
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
-
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
Searches related to molecular dynamic simulation
Enter an email to receive alerts for molecular-dynamic-simulation positions