Rump session chaired by Jan Kloppenburg

How do we (technically) include vibration/entropic, solvation and pH effects?

Rump session chaired by
Jan Kloppenburg
Université Catholique de Louvain, Belgium

Tuesday 10th of July, from 5pm onwards
(the session continues until the chair closes it, but not later than 7pm)

Topics to be discussed:

  • Vibrational / entropic effects are crucial for OER / catalysis in general, how do we compute and include them correctly?
  • Many solvation models exist, many codes do different things here, which one is ‘the one and only?’ Are there different approaches than implicit solvents without thermodynamic integration?
  • Can we in the terms of the solvents model pH effects too? Are implicit models sufficient to model free moving ions like K+ and OH?
  • More questions arise

The participants can show a slide or two from their talks to introduce/make a point for an example etc. The chair will show a few slides illustrating the points above to kick-start the discussion.